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_B 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 DNKYTPDXXX XXXTTNAPPQ 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 63.198 63.200 -0.003 0.000 0.593 3 V N 0.464 120.376 119.914 -0.003 0.000 2.794 3 V HA -0.067 4.054 4.120 0.001 0.000 0.260 3 V C 1.359 177.451 176.094 -0.003 0.000 1.103 3 V CA 1.915 64.213 62.300 -0.003 0.000 1.125 3 V CB -0.474 31.347 31.823 -0.003 0.000 0.702 3 V HN 0.714 nan 8.190 nan 0.000 0.494 4 T N 0.474 115.026 114.554 -0.003 0.000 2.840 4 T HA 0.597 4.948 4.350 0.001 0.000 0.287 4 T C -1.067 173.632 174.700 -0.002 0.000 0.991 4 T CA -0.359 61.740 62.100 -0.002 0.000 0.964 4 T CB 1.409 70.275 68.868 -0.002 0.000 0.954 4 T HN -0.066 nan 8.240 nan 0.000 0.438 5 V N 6.483 126.396 119.914 -0.002 0.000 2.487 5 V HA 0.552 4.672 4.120 0.001 0.000 0.298 5 V C -0.399 175.694 176.094 -0.001 0.000 1.028 5 V CA -0.923 61.377 62.300 -0.001 0.000 0.860 5 V CB 1.790 33.612 31.823 -0.001 0.000 0.991 5 V HN 0.871 nan 8.190 nan 0.000 0.427 6 K N 3.582 123.982 120.400 -0.001 0.000 2.208 6 K HA 0.708 5.028 4.320 0.001 0.000 0.247 6 K C -0.465 176.134 176.600 -0.000 0.000 0.953 6 K CA -0.927 55.360 56.287 -0.001 0.000 0.837 6 K CB 2.175 34.675 32.500 -0.001 0.000 1.131 6 K HN 0.530 nan 8.250 nan 0.000 0.431 7 R N 3.242 123.741 120.500 -0.000 0.000 2.202 7 R HA 0.141 4.481 4.340 0.001 0.000 0.334 7 R C 1.234 177.534 176.300 0.000 0.000 1.036 7 R CA -0.316 55.784 56.100 0.000 0.000 0.878 7 R CB 0.328 30.628 30.300 0.000 0.000 1.067 7 R HN 0.966 nan 8.270 nan 0.000 0.457 8 I N 3.626 124.197 120.570 0.000 0.000 2.163 8 I HA -0.250 3.920 4.170 0.001 0.000 0.243 8 I C 1.405 177.523 176.117 0.000 0.000 1.085 8 I CA 1.150 62.450 61.300 0.000 0.000 1.347 8 I CB -0.214 37.786 38.000 0.000 0.000 1.044 8 I HN 0.600 nan 8.210 nan 0.000 0.408 9 I N 2.702 123.272 120.570 0.000 0.000 2.300 9 I HA -0.269 3.902 4.170 0.001 0.000 0.252 9 I C 1.252 177.369 176.117 0.000 0.000 1.119 9 I CA 2.401 63.701 61.300 0.000 0.000 1.384 9 I CB -1.158 36.843 38.000 0.000 0.000 1.062 9 I HN 0.752 nan 8.210 nan 0.000 0.426 10 D N -2.358 118.042 120.400 0.000 0.000 2.602 10 D HA -0.006 4.634 4.640 0.001 0.000 0.265 10 D C 0.249 176.549 176.300 -0.000 0.000 1.454 10 D CA -0.225 53.775 54.000 0.000 0.000 0.795 10 D CB -0.767 40.033 40.800 0.000 0.000 1.140 10 D HN 0.112 nan 8.370 nan 0.000 0.486 11 N N 0.739 119.439 118.700 -0.000 0.000 2.696 11 N HA -0.170 4.571 4.740 0.001 0.000 0.249 11 N C -0.402 175.108 175.510 -0.000 0.000 1.090 11 N CA 1.658 54.708 53.050 -0.000 0.000 0.716 11 N CB -1.932 36.554 38.487 -0.000 0.000 1.020 11 N HN 0.713 nan 8.380 nan 0.000 0.548 12 T N -2.755 111.798 114.554 -0.000 0.000 2.909 12 T HA 0.571 4.922 4.350 0.001 0.000 0.286 12 T C 0.778 175.477 174.700 -0.001 0.000 1.002 12 T CA -0.913 61.187 62.100 -0.000 0.000 1.074 12 T CB 2.303 71.171 68.868 -0.000 0.000 0.984 12 T HN 0.084 nan 8.240 nan 0.000 0.495 13 V N 2.285 122.199 119.914 -0.001 0.000 2.583 13 V HA 0.533 4.653 4.120 0.001 0.000 0.287 13 V C 0.263 176.357 176.094 -0.001 0.000 1.051 13 V CA -0.989 61.311 62.300 -0.001 0.000 1.010 13 V CB 0.205 32.027 31.823 -0.001 0.000 0.988 13 V HN 0.991 nan 8.190 nan 0.000 0.478 14 I N 3.901 124.471 120.570 -0.001 0.000 2.530 14 I HA 0.596 4.766 4.170 0.001 0.000 0.297 14 I C -0.763 175.354 176.117 -0.001 0.000 1.011 14 I CA -0.841 60.459 61.300 -0.001 0.000 1.107 14 I CB 2.127 40.127 38.000 -0.001 0.000 1.285 14 I HN 0.511 nan 8.210 nan 0.000 0.436 15 V N 7.658 127.571 119.914 -0.001 0.000 2.276 15 V HA 0.326 4.446 4.120 0.001 0.000 0.268 15 V C -2.280 173.813 176.094 -0.002 0.000 1.032 15 V CA -1.488 60.811 62.300 -0.002 0.000 0.810 15 V CB 0.403 32.225 31.823 -0.002 0.000 1.060 15 V HN 0.636 nan 8.190 nan 0.000 0.446 16 P HA 0.242 nan 4.420 nan 0.000 0.262 16 P C -0.468 176.830 177.300 -0.003 0.000 1.199 16 P CA 0.227 63.326 63.100 -0.002 0.000 0.763 16 P CB 0.264 31.963 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 0.841 5.161 4.320 0.001 0.000 0.263 17 K C -0.954 175.644 176.600 -0.003 0.000 0.966 17 K CA -1.197 55.088 56.287 -0.003 0.000 0.851 17 K CB 2.123 34.621 32.500 -0.003 0.000 1.395 17 K HN 0.345 nan 8.250 nan 0.000 0.440 18 L N -1.750 119.470 121.223 -0.004 0.000 2.465 18 L HA 0.647 4.988 4.340 0.001 0.000 0.257 18 L C -2.650 174.218 176.870 -0.004 0.000 0.988 18 L CA -2.141 52.696 54.840 -0.004 0.000 0.827 18 L CB 1.084 43.140 42.059 -0.005 0.000 1.397 18 L HN 0.461 nan 8.230 nan 0.000 0.410 19 P HA 0.112 nan 4.420 nan 0.000 0.263 19 P C -0.359 176.938 177.300 -0.005 0.000 1.162 19 P CA 0.298 63.396 63.100 -0.003 0.000 0.758 19 P CB 0.407 32.105 31.700 -0.003 0.000 0.773 20 A N 2.763 125.580 122.820 -0.004 0.000 2.401 20 A HA 0.298 4.619 4.320 0.001 0.000 0.259 20 A C 0.393 177.974 177.584 -0.006 0.000 1.103 20 A CA -0.178 51.856 52.037 -0.005 0.000 0.789 20 A CB -0.049 18.948 19.000 -0.005 0.000 1.035 20 A HN 0.606 nan 8.150 nan 0.000 0.491 21 N N 0.554 119.250 118.700 -0.007 0.000 2.335 21 N HA 0.477 5.218 4.740 0.001 0.000 0.304 21 N C 0.058 175.563 175.510 -0.009 0.000 1.135 21 N CA -0.333 52.711 53.050 -0.008 0.000 0.817 21 N CB 2.090 40.571 38.487 -0.010 0.000 1.294 21 N HN 0.690 nan 8.380 nan 0.000 0.497 22 E N -0.097 120.098 120.200 -0.010 0.000 3.045 22 E HA 0.105 4.455 4.350 0.001 0.000 0.219 22 E C -1.143 175.448 176.600 -0.015 0.000 1.168 22 E CA 0.318 56.712 56.400 -0.011 0.000 1.067 22 E CB -0.323 29.372 29.700 -0.008 0.000 2.714 22 E HN 0.751 nan 8.360 nan 0.000 0.562 23 D N 1.698 122.088 120.400 -0.016 0.000 3.137 23 D HA -0.158 4.482 4.640 0.001 0.000 0.196 23 D C -2.320 173.961 176.300 -0.031 0.000 1.270 23 D CA 0.165 54.151 54.000 -0.023 0.000 0.716 23 D CB -1.501 39.285 40.800 -0.024 0.000 0.891 23 D HN 0.006 nan 8.370 nan 0.000 0.396 24 P HA 0.231 nan 4.420 nan 0.000 0.279 24 P C 0.424 177.693 177.300 -0.052 0.000 1.239 24 P CA -0.860 62.223 63.100 -0.028 0.000 0.789 24 P CB 1.181 32.876 31.700 -0.008 0.000 0.933 25 V N -0.167 119.694 119.914 -0.089 0.000 3.133 25 V HA 0.415 4.536 4.120 0.001 0.000 0.305 25 V C 0.002 176.006 176.094 -0.149 0.000 1.084 25 V CA -0.366 61.827 62.300 -0.179 0.000 1.089 25 V CB 0.372 31.984 31.823 -0.351 0.000 1.073 25 V HN 0.430 nan 8.190 nan 0.000 0.477 26 E N 1.151 121.237 120.200 -0.191 0.000 2.216 26 E HA 0.488 4.838 4.350 0.001 0.000 0.260 26 E C -1.637 174.882 176.600 -0.135 0.000 0.880 26 E CA -0.429 55.923 56.400 -0.080 0.000 0.765 26 E CB 1.694 31.377 29.700 -0.029 0.000 1.174 26 E HN 0.725 nan 8.360 nan 0.000 0.417 27 Y N 2.249 122.546 120.300 -0.005 0.000 2.298 27 Y HA 0.143 4.694 4.550 0.001 0.000 0.329 27 Y C -1.385 174.545 175.900 0.049 0.000 1.293 27 Y CA -1.817 56.308 58.100 0.041 0.000 1.388 27 Y CB 0.184 38.690 38.460 0.077 0.000 1.309 27 Y HN 0.482 nan 8.280 nan 0.000 0.544 28 P HA -0.145 nan 4.420 nan 0.000 0.213 28 P C 1.164 178.449 177.300 -0.025 0.000 1.169 28 P CA 2.303 65.403 63.100 -0.001 0.000 0.885 28 P CB -0.005 31.709 31.700 0.023 0.000 0.779 29 A N 0.573 123.492 122.820 0.166 0.000 1.859 29 A HA -0.220 4.100 4.320 0.001 0.000 0.218 29 A C 1.083 178.813 177.584 0.245 0.000 1.209 29 A CA 2.111 54.333 52.037 0.308 0.000 0.639 29 A CB -1.988 17.311 19.000 0.498 0.000 0.835 29 A HN 0.148 nan 8.150 nan 0.000 0.450 30 D N -1.797 118.728 120.400 0.208 0.000 2.821 30 D HA 0.177 4.817 4.640 0.001 0.000 0.224 30 D C 0.116 176.503 176.300 0.145 0.000 1.071 30 D CA 0.778 54.867 54.000 0.149 0.000 1.182 30 D CB -0.423 40.457 40.800 0.133 0.000 1.161 30 D HN 0.700 nan 8.370 nan 0.000 0.449 31 Y N -1.400 118.865 120.300 -0.059 0.000 2.811 31 Y HA 0.107 4.657 4.550 0.001 0.000 0.256 31 Y C 0.668 176.391 175.900 -0.296 0.000 1.135 31 Y CA -0.238 57.734 58.100 -0.214 0.000 1.178 31 Y CB -0.230 38.009 38.460 -0.368 0.000 1.385 31 Y HN -0.076 nan 8.280 nan 0.000 0.498 32 F N 2.451 122.432 119.950 0.051 0.000 2.773 32 F HA 0.157 4.684 4.527 0.001 0.000 0.299 32 F C 1.990 177.740 175.800 -0.082 0.000 1.204 32 F CA 0.801 58.757 58.000 -0.074 0.000 1.454 32 F CB -0.238 38.788 39.000 0.044 0.000 1.117 32 F HN 0.049 nan 8.300 nan 0.000 0.590 33 R N 0.270 120.789 120.500 0.032 0.000 2.060 33 R HA -0.092 4.248 4.340 0.001 0.000 0.225 33 R C 2.006 178.243 176.300 -0.105 0.000 1.155 33 R CA 1.135 57.231 56.100 -0.007 0.000 0.930 33 R CB -0.258 30.042 30.300 -0.000 0.000 0.829 33 R HN 0.030 nan 8.270 nan 0.000 0.433 34 K N 0.863 121.135 120.400 -0.214 0.000 1.994 34 K HA -0.123 4.197 4.320 0.001 0.000 0.229 34 K C 1.339 177.764 176.600 -0.292 0.000 1.007 34 K CA 1.377 57.503 56.287 -0.269 0.000 1.072 34 K CB -0.755 31.526 32.500 -0.365 0.000 0.735 34 K HN 0.004 nan 8.250 nan 0.000 0.461 35 S N -0.366 115.040 115.700 -0.490 0.000 2.617 35 S HA 0.160 4.630 4.470 0.001 0.000 0.259 35 S C 0.329 174.797 174.600 -0.221 0.000 1.301 35 S CA -0.043 57.937 58.200 -0.367 0.000 0.984 35 S CB 0.513 63.443 63.200 -0.450 0.000 0.954 35 S HN 0.276 nan 8.310 nan 0.000 0.572 36 K N 0.642 120.996 120.400 -0.076 0.000 2.761 36 K HA 0.278 4.599 4.320 0.001 0.000 0.196 36 K C -1.192 175.456 176.600 0.080 0.000 1.134 36 K CA -0.197 56.139 56.287 0.081 0.000 1.082 36 K CB 0.202 32.730 32.500 0.045 0.000 0.768 36 K HN 0.741 nan 8.250 nan 0.000 0.475 37 E N -0.347 119.867 120.200 0.023 0.000 2.375 37 E HA 0.258 4.608 4.350 0.001 0.000 0.280 37 E C -1.118 175.446 176.600 -0.061 0.000 0.972 37 E CA -1.173 55.221 56.400 -0.010 0.000 0.782 37 E CB 1.117 30.792 29.700 -0.041 0.000 1.229 37 E HN 0.082 nan 8.360 nan 0.000 0.439 38 I N 0.145 120.639 120.570 -0.126 0.000 2.337 38 I HA 0.433 4.603 4.170 0.001 0.000 0.285 38 I C -2.636 173.360 176.117 -0.202 0.000 1.041 38 I CA -2.532 58.654 61.300 -0.190 0.000 1.199 38 I CB 1.136 38.915 38.000 -0.369 0.000 1.370 38 I HN 0.276 nan 8.210 nan 0.000 0.470 39 P HA 0.096 nan 4.420 nan 0.000 0.271 39 P C -0.977 176.034 177.300 -0.482 0.000 1.220 39 P CA -0.075 62.792 63.100 -0.389 0.000 0.768 39 P CB 1.347 32.743 31.700 -0.507 0.000 0.848 40 L N 5.253 126.218 121.223 -0.431 0.000 2.366 40 L HA 0.300 4.640 4.340 0.001 0.000 0.266 40 L C -0.593 176.088 176.870 -0.315 0.000 1.010 40 L CA -1.066 53.593 54.840 -0.302 0.000 0.879 40 L CB 0.497 42.495 42.059 -0.103 0.000 1.228 40 L HN 0.262 nan 8.230 nan 0.000 0.439 41 Y N 4.633 124.888 120.300 -0.074 0.000 2.734 41 Y HA 0.133 4.683 4.550 0.001 0.000 0.353 41 Y C 0.773 176.593 175.900 -0.133 0.000 1.244 41 Y CA -0.728 57.311 58.100 -0.102 0.000 1.950 41 Y CB -0.608 37.808 38.460 -0.073 0.000 2.028 41 Y HN 0.332 nan 8.280 nan 0.000 0.421 42 I N 2.601 123.106 120.570 -0.109 0.000 2.494 42 I HA -0.071 4.100 4.170 0.001 0.000 0.289 42 I C 0.676 176.701 176.117 -0.154 0.000 1.106 42 I CA 0.289 61.473 61.300 -0.194 0.000 1.369 42 I CB 0.089 37.802 38.000 -0.477 0.000 1.410 42 I HN 0.548 nan 8.210 nan 0.000 0.523 43 N N 4.391 123.035 118.700 -0.094 0.000 2.226 43 N HA 0.097 4.838 4.740 0.001 0.000 0.250 43 N C 0.239 175.698 175.510 -0.086 0.000 1.276 43 N CA 0.194 53.195 53.050 -0.081 0.000 0.924 43 N CB -0.388 38.053 38.487 -0.077 0.000 1.162 43 N HN 0.555 nan 8.380 nan 0.000 0.416 44 T N -0.032 114.479 114.554 -0.071 0.000 2.809 44 T HA -0.033 4.318 4.350 0.001 0.000 0.283 44 T C -0.012 174.669 174.700 -0.032 0.000 1.031 44 T CA 0.425 62.496 62.100 -0.047 0.000 1.135 44 T CB -0.275 68.569 68.868 -0.039 0.000 1.070 44 T HN 0.287 nan 8.240 nan 0.000 0.488 45 T N 3.694 118.238 114.554 -0.017 0.000 3.327 45 T HA 0.394 4.745 4.350 0.001 0.000 0.373 45 T C -0.066 174.649 174.700 0.026 0.000 1.589 45 T CA -0.879 61.222 62.100 0.002 0.000 1.497 45 T CB 0.433 69.292 68.868 -0.014 0.000 1.032 45 T HN 0.417 nan 8.240 nan 0.000 0.640 46 K N 1.317 121.746 120.400 0.048 0.000 2.267 46 K HA 0.682 5.003 4.320 0.001 0.000 0.236 46 K C 0.586 177.233 176.600 0.078 0.000 1.030 46 K CA -0.824 55.502 56.287 0.066 0.000 0.930 46 K CB 0.515 33.069 32.500 0.090 0.000 1.182 46 K HN 0.341 nan 8.250 nan 0.000 0.474 47 S N 0.860 116.610 115.700 0.082 0.000 2.558 47 S HA 0.002 4.473 4.470 0.001 0.000 0.288 47 S C 1.157 175.813 174.600 0.094 0.000 1.318 47 S CA -0.408 57.836 58.200 0.072 0.000 1.056 47 S CB 0.098 63.334 63.200 0.060 0.000 0.853 47 S HN 0.409 nan 8.310 nan 0.000 0.505 48 L N 4.201 125.471 121.223 0.078 0.000 2.072 48 L HA -0.012 4.328 4.340 0.001 0.000 0.205 48 L C 2.895 179.836 176.870 0.117 0.000 1.079 48 L CA 1.878 56.780 54.840 0.103 0.000 0.752 48 L CB -2.557 39.534 42.059 0.054 0.000 0.906 48 L HN 0.909 nan 8.230 nan 0.000 0.436 49 S N 0.143 115.883 115.700 0.067 0.000 2.380 49 S HA -0.227 4.244 4.470 0.001 0.000 0.229 49 S C 1.638 176.240 174.600 0.002 0.000 1.043 49 S CA 1.847 60.067 58.200 0.034 0.000 1.038 49 S CB -0.155 63.052 63.200 0.013 0.000 0.872 49 S HN 0.422 nan 8.310 nan 0.000 0.456 50 D N 1.122 121.533 120.400 0.018 0.000 2.084 50 D HA -0.040 4.600 4.640 0.001 0.000 0.196 50 D C 2.084 178.375 176.300 -0.016 0.000 0.985 50 D CA 1.256 55.235 54.000 -0.035 0.000 0.826 50 D CB -0.624 40.246 40.800 0.117 0.000 0.978 50 D HN 0.395 nan 8.370 nan 0.000 0.456 51 L N 0.606 121.936 121.223 0.178 0.000 2.012 51 L HA -0.179 4.161 4.340 0.001 0.000 0.210 51 L C 2.678 179.585 176.870 0.062 0.000 1.073 51 L CA 1.132 56.113 54.840 0.234 0.000 0.748 51 L CB -0.400 41.826 42.059 0.279 0.000 0.891 51 L HN -0.003 nan 8.230 nan 0.000 0.431 52 R N 0.155 120.694 120.500 0.066 0.000 2.133 52 R HA -0.205 4.135 4.340 0.001 0.000 0.247 52 R C 2.134 178.344 176.300 -0.150 0.000 1.151 52 R CA 1.734 57.763 56.100 -0.118 0.000 0.971 52 R CB -0.530 29.797 30.300 0.045 0.000 0.866 52 R HN 0.466 nan 8.270 nan 0.000 0.447 53 G N -0.370 108.343 108.800 -0.146 0.000 2.464 53 G HA2 -0.273 3.688 3.960 0.001 0.000 0.214 53 G HA3 -0.273 3.688 3.960 0.001 0.000 0.214 53 G C 0.975 175.767 174.900 -0.180 0.000 1.218 53 G CA 0.845 45.821 45.100 -0.206 0.000 0.794 53 G HN 0.368 nan 8.290 nan 0.000 0.542 54 Y N 1.231 121.436 120.300 -0.158 0.000 2.181 54 Y HA -0.217 4.333 4.550 0.001 0.000 0.284 54 Y C 3.067 178.890 175.900 -0.128 0.000 1.179 54 Y CA 1.530 59.507 58.100 -0.205 0.000 1.179 54 Y CB -0.774 37.374 38.460 -0.521 0.000 0.973 54 Y HN 0.163 nan 8.280 nan 0.000 0.519 55 V N -2.947 116.962 119.914 -0.009 0.000 2.300 55 V HA -0.238 3.882 4.120 0.001 0.000 0.241 55 V C 1.931 178.010 176.094 -0.025 0.000 1.034 55 V CA 1.419 63.691 62.300 -0.046 0.000 1.021 55 V CB -1.625 30.068 31.823 -0.217 0.000 0.662 55 V HN 0.279 nan 8.190 nan 0.000 0.458 56 Y N 1.546 121.743 120.300 -0.172 0.000 2.228 56 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 56 Y C 2.812 178.676 175.900 -0.061 0.000 1.178 56 Y CA 2.515 60.544 58.100 -0.118 0.000 1.202 56 Y CB -0.263 38.132 38.460 -0.109 0.000 0.974 56 Y HN 0.459 nan 8.280 nan 0.000 0.527 57 Q N -0.665 119.224 119.800 0.148 0.000 1.922 57 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 57 Q C 2.582 178.608 176.000 0.043 0.000 0.979 57 Q CA 1.368 57.227 55.803 0.093 0.000 0.841 57 Q CB -0.821 27.950 28.738 0.054 0.000 0.903 57 Q HN 0.515 nan 8.270 nan 0.000 0.431 58 G N 1.684 110.521 108.800 0.062 0.000 2.606 58 G HA2 -0.292 3.668 3.960 0.001 0.000 0.223 58 G HA3 -0.292 3.668 3.960 0.001 0.000 0.223 58 G C 1.451 176.379 174.900 0.047 0.000 1.106 58 G CA 1.192 46.337 45.100 0.074 0.000 0.745 58 G HN 0.322 nan 8.290 nan 0.000 0.597 59 L N -0.363 120.867 121.223 0.012 0.000 1.973 59 L HA -0.028 4.313 4.340 0.001 0.000 0.208 59 L C 3.016 179.830 176.870 -0.093 0.000 1.073 59 L CA 1.588 56.414 54.840 -0.023 0.000 0.746 59 L CB -0.429 41.583 42.059 -0.077 0.000 0.891 59 L HN 0.166 nan 8.230 nan 0.000 0.433 60 K N -0.396 119.921 120.400 -0.137 0.000 2.160 60 K HA -0.211 4.110 4.320 0.001 0.000 0.206 60 K C 2.308 178.869 176.600 -0.065 0.000 1.047 60 K CA 1.615 57.829 56.287 -0.120 0.000 0.930 60 K CB -0.237 32.205 32.500 -0.097 0.000 0.720 60 K HN 0.280 nan 8.250 nan 0.000 0.450 61 S N -0.555 115.126 115.700 -0.032 0.000 2.363 61 S HA -0.129 4.341 4.470 0.001 0.000 0.218 61 S C 1.486 176.066 174.600 -0.033 0.000 1.035 61 S CA 1.975 60.167 58.200 -0.013 0.000 1.043 61 S CB -0.195 63.014 63.200 0.016 0.000 0.986 61 S HN 0.505 nan 8.310 nan 0.000 0.423 62 G N 1.305 110.083 108.800 -0.036 0.000 2.276 62 G HA2 0.001 3.962 3.960 0.001 0.000 0.177 62 G HA3 0.001 3.962 3.960 0.001 0.000 0.177 62 G C -0.378 174.508 174.900 -0.022 0.000 1.017 62 G CA 0.178 45.242 45.100 -0.059 0.000 0.750 62 G HN 1.072 nan 8.290 nan 0.000 0.506 63 N N -1.132 117.582 118.700 0.023 0.000 2.710 63 N HA 0.556 5.297 4.740 0.001 0.000 0.257 63 N C -2.074 173.499 175.510 0.106 0.000 1.140 63 N CA -0.016 53.073 53.050 0.065 0.000 0.953 63 N CB 2.255 40.772 38.487 0.050 0.000 1.664 63 N HN 0.901 nan 8.380 nan 0.000 0.497 64 V N 0.758 120.765 119.914 0.155 0.000 2.950 64 V HA 0.438 4.559 4.120 0.001 0.000 0.295 64 V C -0.658 175.530 176.094 0.157 0.000 1.297 64 V CA -0.475 61.927 62.300 0.170 0.000 0.962 64 V CB 1.750 33.683 31.823 0.183 0.000 1.081 64 V HN 0.954 nan 8.190 nan 0.000 0.432 65 S N 4.946 120.717 115.700 0.117 0.000 2.537 65 S HA 0.120 4.591 4.470 0.001 0.000 0.286 65 S C 1.072 175.631 174.600 -0.068 0.000 1.299 65 S CA 0.485 58.684 58.200 -0.001 0.000 1.067 65 S CB 0.661 63.763 63.200 -0.163 0.000 0.864 65 S HN 0.965 nan 8.310 nan 0.000 0.494 66 I N 6.792 127.289 120.570 -0.122 0.000 2.163 66 I HA -0.179 3.992 4.170 0.001 0.000 0.243 66 I C 1.886 177.860 176.117 -0.237 0.000 1.085 66 I CA 1.508 62.620 61.300 -0.314 0.000 1.347 66 I CB -0.370 37.465 38.000 -0.276 0.000 1.044 66 I HN 0.818 nan 8.210 nan 0.000 0.408 67 I N -0.015 120.445 120.570 -0.184 0.000 2.185 67 I HA -0.405 3.765 4.170 0.001 0.000 0.246 67 I C 2.480 178.517 176.117 -0.134 0.000 1.088 67 I CA 2.102 63.296 61.300 -0.177 0.000 1.347 67 I CB -1.783 36.072 38.000 -0.241 0.000 1.041 67 I HN 0.448 nan 8.210 nan 0.000 0.415 68 H N -0.314 118.685 119.070 -0.118 0.000 2.299 68 H HA -0.122 4.435 4.556 0.001 0.000 0.302 68 H C 2.425 177.728 175.328 -0.042 0.000 1.078 68 H CA 1.487 57.483 56.048 -0.088 0.000 1.323 68 H CB -0.024 29.683 29.762 -0.092 0.000 1.381 68 H HN 0.122 nan 8.280 nan 0.000 0.498 69 V N 1.457 121.382 119.914 0.018 0.000 2.282 69 V HA -0.326 3.794 4.120 0.001 0.000 0.249 69 V C 1.613 177.718 176.094 0.018 0.000 1.057 69 V CA 2.168 64.441 62.300 -0.044 0.000 1.032 69 V CB -0.450 31.151 31.823 -0.370 0.000 0.645 69 V HN 0.522 nan 8.190 nan 0.000 0.447 70 N N 0.093 118.760 118.700 -0.056 0.000 2.037 70 N HA -0.202 4.538 4.740 0.001 0.000 0.196 70 N C 1.966 177.506 175.510 0.049 0.000 1.034 70 N CA 2.032 55.093 53.050 0.017 0.000 0.861 70 N CB -0.382 38.098 38.487 -0.011 0.000 1.039 70 N HN 0.529 nan 8.380 nan 0.000 0.427 71 S N 0.509 116.240 115.700 0.050 0.000 2.370 71 S HA -0.177 4.293 4.470 0.001 0.000 0.226 71 S C 1.785 176.454 174.600 0.116 0.000 1.033 71 S CA 0.941 59.182 58.200 0.069 0.000 1.011 71 S CB -0.559 62.688 63.200 0.079 0.000 0.852 71 S HN 0.454 nan 8.310 nan 0.000 0.457 72 Y N 2.235 122.556 120.300 0.035 0.000 2.097 72 Y HA -0.183 4.368 4.550 0.001 0.000 0.282 72 Y C 1.950 177.857 175.900 0.011 0.000 1.152 72 Y CA 1.431 59.545 58.100 0.023 0.000 1.136 72 Y CB -0.466 38.000 38.460 0.011 0.000 0.975 72 Y HN 0.117 nan 8.280 nan 0.000 0.498 73 L N -0.787 120.374 121.223 -0.103 0.000 1.956 73 L HA -0.316 4.025 4.340 0.001 0.000 0.216 73 L C 2.442 179.225 176.870 -0.145 0.000 1.073 73 L CA 2.172 56.917 54.840 -0.159 0.000 0.762 73 L CB -1.126 40.967 42.059 0.056 0.000 0.889 73 L HN 0.376 nan 8.230 nan 0.000 0.433 74 Y N 0.596 120.770 120.300 -0.210 0.000 2.181 74 Y HA -0.318 4.233 4.550 0.001 0.000 0.284 74 Y C 2.221 177.928 175.900 -0.322 0.000 1.179 74 Y CA 1.721 59.550 58.100 -0.450 0.000 1.179 74 Y CB -0.582 37.552 38.460 -0.543 0.000 0.973 74 Y HN 0.163 nan 8.280 nan 0.000 0.519 75 G N -0.356 108.299 108.800 -0.242 0.000 2.511 75 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 75 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 75 G C 1.705 176.408 174.900 -0.329 0.000 1.218 75 G CA 1.063 46.005 45.100 -0.263 0.000 0.788 75 G HN 0.584 nan 8.290 nan 0.000 0.560 76 A N -0.409 122.142 122.820 -0.448 0.000 2.209 76 A HA 0.378 4.699 4.320 0.001 0.000 0.212 76 A C 2.116 179.584 177.584 -0.193 0.000 1.158 76 A CA 0.548 52.382 52.037 -0.338 0.000 0.742 76 A CB -0.144 18.560 19.000 -0.495 0.000 0.790 76 A HN 0.361 nan 8.150 nan 0.000 0.472 77 L N -1.610 119.503 121.223 -0.184 0.000 2.640 77 L HA 0.120 4.460 4.340 0.001 0.000 0.230 77 L C 1.314 178.154 176.870 -0.050 0.000 1.123 77 L CA 0.161 54.967 54.840 -0.056 0.000 0.900 77 L CB 0.046 42.145 42.059 0.066 0.000 1.146 77 L HN 0.230 nan 8.230 nan 0.000 0.484 78 K N 0.753 121.048 120.400 -0.176 0.000 2.611 78 K HA -0.070 4.251 4.320 0.001 0.000 0.193 78 K C 0.124 176.658 176.600 -0.110 0.000 1.026 78 K CA -0.034 56.140 56.287 -0.188 0.000 1.063 78 K CB -0.486 31.784 32.500 -0.384 0.000 0.839 78 K HN 0.296 nan 8.250 nan 0.000 0.505 79 D N 1.269 121.626 120.400 -0.072 0.000 2.854 79 D HA -0.192 4.448 4.640 0.001 0.000 0.243 79 D C 0.194 176.450 176.300 -0.073 0.000 1.243 79 D CA 0.303 54.286 54.000 -0.028 0.000 0.883 79 D CB 0.095 40.922 40.800 0.045 0.000 1.145 79 D HN 0.211 nan 8.370 nan 0.000 0.555 80 I N 2.614 123.163 120.570 -0.035 0.000 3.425 80 I HA 0.069 4.240 4.170 0.001 0.000 0.298 80 I C 0.444 176.566 176.117 0.009 0.000 1.278 80 I CA -0.562 60.721 61.300 -0.028 0.000 1.475 80 I CB -0.534 37.464 38.000 -0.003 0.000 1.283 80 I HN 0.290 nan 8.210 nan 0.000 0.540 81 R N 1.602 122.121 120.500 0.032 0.000 2.649 81 R HA 0.554 4.894 4.340 0.001 0.000 0.270 81 R C 0.183 176.490 176.300 0.012 0.000 1.105 81 R CA 0.423 56.599 56.100 0.127 0.000 1.193 81 R CB 0.514 31.073 30.300 0.433 0.000 1.120 81 R HN 0.529 nan 8.270 nan 0.000 0.561 82 G N 1.397 110.143 108.800 -0.090 0.000 3.402 82 G HA2 -0.183 3.778 3.960 0.001 0.000 0.686 82 G HA3 -0.183 3.778 3.960 0.001 0.000 0.686 82 G C -1.122 173.591 174.900 -0.312 0.000 0.983 82 G CA -0.644 44.087 45.100 -0.615 0.000 0.821 82 G HN 0.374 nan 8.290 nan 0.000 0.500 83 K N 2.784 123.176 120.400 -0.013 0.000 2.293 83 K HA 0.589 4.909 4.320 0.001 0.000 0.267 83 K C 0.967 177.760 176.600 0.322 0.000 1.010 83 K CA -0.972 55.405 56.287 0.149 0.000 0.875 83 K CB 0.717 33.276 32.500 0.100 0.000 1.106 83 K HN 0.510 nan 8.250 nan 0.000 0.450 84 L N 5.412 126.827 121.223 0.320 0.000 2.700 84 L HA -0.108 4.232 4.340 0.001 0.000 0.272 84 L C 0.311 177.261 176.870 0.134 0.000 1.176 84 L CA 0.108 55.109 54.840 0.267 0.000 0.961 84 L CB 0.078 42.274 42.059 0.229 0.000 1.249 84 L HN 0.854 nan 8.230 nan 0.000 0.487 85 D N 2.799 123.238 120.400 0.065 0.000 2.137 85 D HA -0.159 4.481 4.640 0.001 0.000 0.193 85 D C 0.998 177.296 176.300 -0.003 0.000 0.993 85 D CA 1.543 55.547 54.000 0.006 0.000 0.846 85 D CB 0.171 40.931 40.800 -0.068 0.000 0.990 85 D HN 0.513 nan 8.370 nan 0.000 0.448 86 K N -0.149 120.229 120.400 -0.037 0.000 2.522 86 K HA 0.298 4.618 4.320 0.001 0.000 0.258 86 K C -0.152 176.460 176.600 0.020 0.000 0.981 86 K CA -0.696 55.580 56.287 -0.018 0.000 1.491 86 K CB -0.040 32.431 32.500 -0.049 0.000 2.722 86 K HN -0.071 nan 8.250 nan 0.000 0.934 87 D N -1.220 119.197 120.400 0.027 0.000 2.466 87 D HA 0.341 4.982 4.640 0.001 0.000 0.262 87 D C -1.298 175.095 176.300 0.155 0.000 1.177 87 D CA -0.027 54.024 54.000 0.085 0.000 1.035 87 D CB 0.706 41.546 40.800 0.066 0.000 1.105 87 D HN 0.245 nan 8.370 nan 0.000 0.551 88 W N 0.911 122.186 121.300 -0.042 0.000 3.651 88 W HA 0.393 5.053 4.660 0.001 0.000 0.322 88 W C -1.585 174.902 176.519 -0.054 0.000 1.132 88 W CA -0.959 56.347 57.345 -0.065 0.000 1.277 88 W CB 0.095 29.507 29.460 -0.080 0.000 1.249 88 W HN 0.316 nan 8.180 nan 0.000 0.448 89 S N 2.972 118.865 115.700 0.322 0.000 2.537 89 S HA 0.808 5.279 4.470 0.001 0.000 0.271 89 S C -1.388 173.242 174.600 0.050 0.000 1.148 89 S CA -0.759 57.468 58.200 0.045 0.000 0.868 89 S CB 2.125 65.340 63.200 0.025 0.000 1.115 89 S HN 0.632 nan 8.310 nan 0.000 0.461 90 S N 0.644 116.329 115.700 -0.024 0.000 2.548 90 S HA 0.676 5.147 4.470 0.001 0.000 0.276 90 S C -0.674 173.925 174.600 -0.002 0.000 1.129 90 S CA -0.710 57.472 58.200 -0.031 0.000 0.931 90 S CB 0.017 63.254 63.200 0.062 0.000 1.068 90 S HN 1.341 nan 8.310 nan 0.000 0.480 91 F N 2.962 122.858 119.950 -0.090 0.000 3.100 91 F HA -0.240 4.288 4.527 0.001 0.000 0.283 91 F C 1.627 177.314 175.800 -0.187 0.000 0.900 91 F CA 1.375 59.268 58.000 -0.179 0.000 1.010 91 F CB -1.458 37.243 39.000 -0.498 0.000 1.029 91 F HN 1.194 nan 8.300 nan 0.000 0.637 92 G N -0.923 107.881 108.800 0.006 0.000 2.420 92 G HA2 -0.355 3.605 3.960 0.001 0.000 0.221 92 G HA3 -0.355 3.605 3.960 0.001 0.000 0.221 92 G C 0.171 175.062 174.900 -0.016 0.000 1.117 92 G CA -0.183 44.921 45.100 0.007 0.000 0.657 92 G HN 0.297 nan 8.290 nan 0.000 0.512 93 I N 3.047 123.585 120.570 -0.054 0.000 2.662 93 I HA 0.136 4.306 4.170 0.001 0.000 0.285 93 I C 0.217 176.309 176.117 -0.042 0.000 1.161 93 I CA -0.083 61.192 61.300 -0.041 0.000 1.415 93 I CB 0.471 38.443 38.000 -0.047 0.000 1.385 93 I HN 0.218 nan 8.210 nan 0.000 0.552 94 N N 8.090 126.767 118.700 -0.037 0.000 2.558 94 N HA 0.212 4.953 4.740 0.001 0.000 0.233 94 N C 1.101 176.561 175.510 -0.083 0.000 1.038 94 N CA -0.200 52.823 53.050 -0.046 0.000 0.934 94 N CB 1.200 39.680 38.487 -0.013 0.000 1.175 94 N HN 0.555 nan 8.380 nan 0.000 0.512 95 I N 0.482 120.937 120.570 -0.191 0.000 2.252 95 I HA -0.106 4.065 4.170 0.001 0.000 0.245 95 I C 1.545 177.571 176.117 -0.153 0.000 1.102 95 I CA 1.013 62.139 61.300 -0.290 0.000 1.385 95 I CB 0.096 37.629 38.000 -0.778 0.000 1.064 95 I HN 0.442 nan 8.210 nan 0.000 0.414 96 G N -0.711 108.054 108.800 -0.058 0.000 2.721 96 G HA2 0.632 4.592 3.960 0.001 0.000 0.296 96 G HA3 0.632 4.592 3.960 0.001 0.000 0.296 96 G C -1.525 173.430 174.900 0.092 0.000 1.383 96 G CA -0.432 44.706 45.100 0.064 0.000 0.788 96 G HN -0.092 nan 8.290 nan 0.000 0.500 97 K N -1.274 119.189 120.400 0.104 0.000 2.562 97 K HA 0.528 4.849 4.320 0.001 0.000 0.267 97 K C -0.311 176.341 176.600 0.087 0.000 0.938 97 K CA -0.005 56.334 56.287 0.088 0.000 0.840 97 K CB 1.891 34.426 32.500 0.058 0.000 1.390 97 K HN 2.009 nan 8.250 nan 0.000 0.428 98 A N 1.924 124.789 122.820 0.074 0.000 2.251 98 A HA -0.065 4.255 4.320 0.001 0.000 0.283 98 A C 0.976 178.597 177.584 0.062 0.000 1.415 98 A CA 1.803 53.874 52.037 0.057 0.000 0.742 98 A CB -2.345 16.682 19.000 0.044 0.000 1.151 98 A HN 1.767 nan 8.150 nan 0.000 0.354 99 G N -0.622 108.221 108.800 0.073 0.000 2.189 99 G HA2 -0.299 3.661 3.960 0.001 0.000 0.267 99 G HA3 -0.299 3.661 3.960 0.001 0.000 0.267 99 G C 0.229 175.180 174.900 0.085 0.000 0.975 99 G CA 0.888 46.032 45.100 0.074 0.000 0.644 99 G HN 1.271 nan 8.290 nan 0.000 0.537 100 D N 0.570 121.026 120.400 0.094 0.000 2.429 100 D HA 0.330 4.970 4.640 0.001 0.000 0.233 100 D C 0.869 177.238 176.300 0.115 0.000 1.202 100 D CA 1.602 55.660 54.000 0.097 0.000 0.879 100 D CB 0.761 41.624 40.800 0.106 0.000 1.212 100 D HN 0.332 nan 8.370 nan 0.000 0.465 101 T N 1.396 116.007 114.554 0.094 0.000 2.779 101 T HA 0.615 4.966 4.350 0.001 0.000 0.280 101 T C -0.081 174.679 174.700 0.099 0.000 0.987 101 T CA -0.769 61.385 62.100 0.090 0.000 0.966 101 T CB 0.067 68.969 68.868 0.058 0.000 0.933 101 T HN 0.362 nan 8.240 nan 0.000 0.442 102 I N 1.286 121.933 120.570 0.129 0.000 3.074 102 I HA 0.972 5.143 4.170 0.001 0.000 0.310 102 I C -0.071 176.141 176.117 0.159 0.000 1.153 102 I CA -1.458 59.931 61.300 0.150 0.000 0.993 102 I CB 2.125 40.256 38.000 0.218 0.000 1.237 102 I HN 0.770 nan 8.210 nan 0.000 0.443 103 G N 1.807 110.665 108.800 0.096 0.000 2.569 103 G HA2 0.550 4.510 3.960 0.001 0.000 0.300 103 G HA3 0.550 4.510 3.960 0.001 0.000 0.300 103 G C 0.446 175.196 174.900 -0.250 0.000 1.269 103 G CA -0.970 44.079 45.100 -0.085 0.000 0.959 103 G HN 0.785 nan 8.290 nan 0.000 0.478 104 I N -0.499 119.526 120.570 -0.907 0.000 2.103 104 I HA -0.304 3.866 4.170 0.001 0.000 0.241 104 I C 1.815 177.590 176.117 -0.569 0.000 1.036 104 I CA 1.849 62.561 61.300 -0.980 0.000 1.300 104 I CB -0.259 36.954 38.000 -1.311 0.000 1.010 104 I HN 0.367 nan 8.210 nan 0.000 0.406 105 F N 0.851 120.700 119.950 -0.169 0.000 2.716 105 F HA -0.016 4.512 4.527 0.001 0.000 0.301 105 F C 0.827 176.619 175.800 -0.015 0.000 1.210 105 F CA 0.164 58.142 58.000 -0.036 0.000 1.422 105 F CB -0.539 38.504 39.000 0.072 0.000 1.073 105 F HN 0.036 nan 8.300 nan 0.000 0.525 106 D N 1.175 121.604 120.400 0.048 0.000 2.856 106 D HA 0.152 4.792 4.640 0.001 0.000 0.242 106 D C 0.241 176.533 176.300 -0.012 0.000 1.226 106 D CA 0.520 54.538 54.000 0.031 0.000 0.855 106 D CB -0.016 40.798 40.800 0.023 0.000 1.065 106 D HN 0.291 nan 8.370 nan 0.000 0.462 107 L N -0.734 120.497 121.223 0.014 0.000 2.804 107 L HA 0.159 4.499 4.340 0.001 0.000 0.294 107 L C -0.368 176.487 176.870 -0.026 0.000 1.355 107 L CA -0.445 54.377 54.840 -0.030 0.000 0.749 107 L CB 1.041 43.057 42.059 -0.071 0.000 1.103 107 L HN -0.235 nan 8.230 nan 0.000 0.542 108 V N -0.640 119.275 119.914 0.001 0.000 6.349 108 V HA -0.199 3.921 4.120 0.001 0.000 0.355 108 V C 0.331 176.386 176.094 -0.065 0.000 0.459 108 V CA 0.790 63.066 62.300 -0.039 0.000 1.047 108 V CB -1.524 30.250 31.823 -0.081 0.000 1.089 108 V HN 0.655 nan 8.190 nan 0.000 0.648 109 S N 3.532 119.207 115.700 -0.043 0.000 2.489 109 S HA 0.774 5.244 4.470 0.001 0.000 0.277 109 S C -0.228 174.305 174.600 -0.113 0.000 1.230 109 S CA -0.450 57.682 58.200 -0.114 0.000 1.053 109 S CB 0.593 63.697 63.200 -0.160 0.000 0.955 109 S HN 0.530 nan 8.310 nan 0.000 0.488 110 L N 4.407 125.559 121.223 -0.119 0.000 2.323 110 L HA 0.660 5.000 4.340 0.001 0.000 0.265 110 L C -0.034 176.858 176.870 0.037 0.000 1.012 110 L CA -1.081 53.759 54.840 0.001 0.000 0.820 110 L CB 1.952 44.089 42.059 0.130 0.000 1.334 110 L HN 0.535 nan 8.230 nan 0.000 0.427 111 K N 0.722 121.145 120.400 0.039 0.000 2.295 111 K HA 0.936 5.257 4.320 0.001 0.000 0.239 111 K C -0.864 175.730 176.600 -0.009 0.000 0.991 111 K CA -0.704 55.578 56.287 -0.008 0.000 0.845 111 K CB 2.543 35.005 32.500 -0.062 0.000 1.197 111 K HN 0.723 nan 8.250 nan 0.000 0.441 112 A N 0.656 123.440 122.820 -0.060 0.000 2.467 112 A HA 0.504 4.825 4.320 0.001 0.000 0.301 112 A C -1.087 176.429 177.584 -0.113 0.000 1.126 112 A CA -0.730 51.232 52.037 -0.125 0.000 0.632 112 A CB 0.488 19.325 19.000 -0.272 0.000 1.331 112 A HN 0.533 nan 8.150 nan 0.000 0.482 113 L N -0.811 120.335 121.223 -0.129 0.000 3.533 113 L HA -0.238 4.102 4.340 0.001 0.000 0.330 113 L C 0.223 177.043 176.870 -0.083 0.000 1.150 113 L CA 2.022 56.799 54.840 -0.105 0.000 1.275 113 L CB -0.633 41.361 42.059 -0.107 0.000 1.288 113 L HN 1.078 nan 8.230 nan 0.000 0.535 114 D N -1.864 118.490 120.400 -0.077 0.000 2.042 114 D HA 0.103 4.743 4.640 0.001 0.000 0.351 114 D C 0.675 176.935 176.300 -0.066 0.000 1.053 114 D CA 0.744 54.706 54.000 -0.064 0.000 0.903 114 D CB 0.331 41.099 40.800 -0.053 0.000 1.749 114 D HN 0.607 nan 8.370 nan 0.000 0.537 115 G N 1.810 110.566 108.800 -0.074 0.000 2.432 115 G HA2 0.484 4.445 3.960 0.001 0.000 0.257 115 G HA3 0.484 4.445 3.960 0.001 0.000 0.257 115 G C 0.520 175.353 174.900 -0.112 0.000 1.238 115 G CA 0.047 45.101 45.100 -0.078 0.000 0.838 115 G HN 0.065 nan 8.290 nan 0.000 0.547 116 V N 0.529 120.374 119.914 -0.114 0.000 4.306 116 V HA 0.797 4.918 4.120 0.001 0.000 0.303 116 V C 0.114 176.120 176.094 -0.146 0.000 1.454 116 V CA -0.840 61.350 62.300 -0.184 0.000 0.910 116 V CB 0.649 32.374 31.823 -0.164 0.000 1.241 116 V HN 0.545 nan 8.190 nan 0.000 0.466 117 L N -1.171 119.977 121.223 -0.126 0.000 3.031 117 L HA 0.703 5.044 4.340 0.001 0.000 0.225 117 L C -2.208 174.691 176.870 0.050 0.000 2.008 117 L CA -1.178 53.651 54.840 -0.019 0.000 2.397 117 L CB -0.692 41.377 42.059 0.016 0.000 2.358 117 L HN 0.500 nan 8.230 nan 0.000 0.593 118 P HA -0.017 nan 4.420 nan 0.000 0.269 118 P C -1.422 176.011 177.300 0.222 0.000 1.185 118 P CA 0.204 63.434 63.100 0.217 0.000 0.769 118 P CB 0.001 31.948 31.700 0.412 0.000 0.809 119 D N 0.622 121.137 120.400 0.193 0.000 2.382 119 D HA 0.155 4.795 4.640 0.001 0.000 0.245 119 D C 1.801 178.237 176.300 0.226 0.000 1.120 119 D CA 0.795 54.887 54.000 0.154 0.000 0.890 119 D CB 0.201 41.056 40.800 0.093 0.000 1.201 119 D HN 0.537 nan 8.370 nan 0.000 0.433 120 G N 1.702 110.608 108.800 0.177 0.000 3.332 120 G HA2 -0.326 3.634 3.960 0.001 0.000 0.364 120 G HA3 -0.326 3.634 3.960 0.001 0.000 0.364 120 G C 0.413 175.427 174.900 0.189 0.000 2.093 120 G CA 1.377 46.576 45.100 0.166 0.000 2.362 120 G HN 0.534 nan 8.290 nan 0.000 0.918 121 V N -0.092 119.877 119.914 0.092 0.000 2.559 121 V HA 0.566 4.686 4.120 0.001 0.000 0.289 121 V C 0.448 176.434 176.094 -0.180 0.000 1.036 121 V CA -0.004 62.261 62.300 -0.057 0.000 0.887 121 V CB 1.184 32.989 31.823 -0.030 0.000 1.022 121 V HN 0.576 nan 8.190 nan 0.000 0.442 122 S N 2.741 118.171 115.700 -0.451 0.000 2.229 122 S HA 0.141 4.611 4.470 0.001 0.000 0.221 122 S C 0.259 174.720 174.600 -0.232 0.000 1.316 122 S CA 0.102 58.057 58.200 -0.408 0.000 1.002 122 S CB 0.291 63.084 63.200 -0.678 0.000 0.854 122 S HN 0.933 nan 8.310 nan 0.000 0.451 123 D N 1.059 121.337 120.400 -0.204 0.000 2.352 123 D HA 0.288 4.929 4.640 0.001 0.000 0.245 123 D C 0.659 176.874 176.300 -0.141 0.000 1.224 123 D CA 0.092 54.011 54.000 -0.135 0.000 0.879 123 D CB 1.253 41.993 40.800 -0.101 0.000 1.057 123 D HN 0.502 nan 8.370 nan 0.000 0.491 124 A N 3.428 126.180 122.820 -0.113 0.000 2.131 124 A HA -0.229 4.091 4.320 0.001 0.000 0.220 124 A C 2.240 179.759 177.584 -0.108 0.000 1.158 124 A CA 1.381 53.358 52.037 -0.101 0.000 0.665 124 A CB -0.656 18.302 19.000 -0.070 0.000 0.795 124 A HN 0.722 nan 8.150 nan 0.000 0.460 125 S N -0.570 115.059 115.700 -0.118 0.000 2.421 125 S HA -0.229 4.241 4.470 0.001 0.000 0.239 125 S C 1.150 175.646 174.600 -0.172 0.000 1.054 125 S CA 1.494 59.616 58.200 -0.130 0.000 1.035 125 S CB -0.325 62.794 63.200 -0.135 0.000 0.840 125 S HN 0.576 nan 8.310 nan 0.000 0.475 126 R N 1.371 121.740 120.500 -0.218 0.000 2.368 126 R HA 0.624 4.965 4.340 0.001 0.000 0.302 126 R C 0.098 176.332 176.300 -0.110 0.000 1.002 126 R CA -0.054 55.898 56.100 -0.247 0.000 0.929 126 R CB 1.238 31.294 30.300 -0.406 0.000 1.073 126 R HN 0.235 nan 8.270 nan 0.000 0.464 127 T N 0.374 114.897 114.554 -0.052 0.000 2.855 127 T HA 0.258 4.608 4.350 0.001 0.000 0.275 127 T C 0.176 174.913 174.700 0.061 0.000 1.022 127 T CA -0.477 61.627 62.100 0.006 0.000 0.977 127 T CB 0.835 69.711 68.868 0.014 0.000 1.559 127 T HN 0.491 nan 8.240 nan 0.000 0.600 128 S N 1.384 117.130 115.700 0.077 0.000 2.967 128 S HA 0.303 4.773 4.470 0.001 0.000 0.254 128 S C 0.610 175.316 174.600 0.176 0.000 1.089 128 S CA -0.129 58.138 58.200 0.113 0.000 1.183 128 S CB -0.972 62.281 63.200 0.088 0.000 0.848 128 S HN 0.712 nan 8.310 nan 0.000 0.477 129 A N 1.550 124.510 122.820 0.233 0.000 3.048 129 A HA 0.277 4.598 4.320 0.001 0.000 0.264 129 A C 0.770 178.645 177.584 0.486 0.000 1.796 129 A CA -0.330 51.979 52.037 0.453 0.000 1.445 129 A CB -0.345 18.950 19.000 0.491 0.000 1.074 129 A HN 0.493 nan 8.150 nan 0.000 0.621 130 D N -0.136 120.424 120.400 0.267 0.000 3.361 130 D HA 0.018 4.659 4.640 0.001 0.000 0.202 130 D C 1.358 177.710 176.300 0.085 0.000 1.208 130 D CA 0.473 54.549 54.000 0.127 0.000 1.397 130 D CB -0.062 40.825 40.800 0.144 0.000 0.948 130 D HN 0.140 nan 8.370 nan 0.000 0.167 131 D N 0.287 120.761 120.400 0.124 0.000 2.269 131 D HA -0.295 4.345 4.640 0.001 0.000 0.191 131 D C 1.574 178.040 176.300 0.276 0.000 1.007 131 D CA 2.208 56.299 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 0.321 nan 8.370 nan 0.000 0.452 132 K N -0.990 119.588 120.400 0.296 0.000 2.113 132 K HA -0.239 4.081 4.320 0.001 0.000 0.224 132 K C 2.142 179.036 176.600 0.490 0.000 0.975 132 K CA 2.526 59.033 56.287 0.368 0.000 0.973 132 K CB -0.779 31.980 32.500 0.433 0.000 0.867 132 K HN 0.611 nan 8.250 nan 0.000 0.470 133 W N -1.739 119.733 121.300 0.288 0.000 2.977 133 W HA 0.186 4.846 4.660 0.001 0.000 0.236 133 W C 1.249 177.964 176.519 0.327 0.000 1.053 133 W CA -0.313 57.213 57.345 0.302 0.000 1.375 133 W CB -0.648 28.932 29.460 0.200 0.000 0.814 133 W HN -0.012 nan 8.180 nan 0.000 0.713 134 L N 2.456 123.144 121.223 -0.891 0.000 2.012 134 L HA -0.091 4.249 4.340 0.001 0.000 0.210 134 L C -0.435 176.391 176.870 -0.075 0.000 1.073 134 L CA 2.332 56.676 54.840 -0.827 0.000 0.748 134 L CB -1.772 39.826 42.059 -0.769 0.000 0.891 134 L HN -0.199 nan 8.230 nan 0.000 0.431 135 P HA -0.214 nan 4.420 nan 0.000 0.215 135 P C 2.013 179.315 177.300 0.004 0.000 1.157 135 P CA 1.269 64.356 63.100 -0.021 0.000 0.868 135 P CB -0.092 31.397 31.700 -0.352 0.000 0.788 136 L N -2.040 119.252 121.223 0.115 0.000 2.051 136 L HA -0.286 4.055 4.340 0.001 0.000 0.214 136 L C 2.457 179.534 176.870 0.345 0.000 1.076 136 L CA 1.837 56.901 54.840 0.373 0.000 0.758 136 L CB -0.756 41.693 42.059 0.649 0.000 0.890 136 L HN -0.056 nan 8.230 nan 0.000 0.433 137 Y N 0.204 120.647 120.300 0.238 0.000 2.089 137 Y HA -0.315 4.236 4.550 0.001 0.000 0.282 137 Y C 2.383 178.452 175.900 0.281 0.000 1.139 137 Y CA 2.176 60.427 58.100 0.251 0.000 1.123 137 Y CB -0.384 38.212 38.460 0.227 0.000 0.980 137 Y HN 0.093 nan 8.280 nan 0.000 0.493 138 L N -0.447 121.053 121.223 0.462 0.000 1.997 138 L HA -0.344 3.996 4.340 0.001 0.000 0.216 138 L C 2.487 179.645 176.870 0.480 0.000 1.074 138 L CA 1.822 56.961 54.840 0.497 0.000 0.763 138 L CB -0.914 41.359 42.059 0.358 0.000 0.890 138 L HN 0.337 nan 8.230 nan 0.000 0.434 139 L N -0.807 120.613 121.223 0.330 0.000 2.027 139 L HA -0.121 4.220 4.340 0.001 0.000 0.206 139 L C 2.759 179.820 176.870 0.319 0.000 1.074 139 L CA 1.321 56.343 54.840 0.303 0.000 0.745 139 L CB -1.367 40.799 42.059 0.178 0.000 0.898 139 L HN 0.358 nan 8.230 nan 0.000 0.433 140 G N 0.794 109.752 108.800 0.264 0.000 2.547 140 G HA2 -0.288 3.673 3.960 0.001 0.000 0.221 140 G HA3 -0.288 3.673 3.960 0.001 0.000 0.221 140 G C 1.590 176.554 174.900 0.108 0.000 1.140 140 G CA 1.030 46.269 45.100 0.231 0.000 0.760 140 G HN 0.297 nan 8.290 nan 0.000 0.583 141 L N -1.018 120.204 121.223 -0.001 0.000 2.191 141 L HA -0.081 4.259 4.340 0.001 0.000 0.212 141 L C 2.515 179.249 176.870 -0.228 0.000 1.103 141 L CA 1.156 55.792 54.840 -0.339 0.000 0.769 141 L CB -0.591 41.111 42.059 -0.595 0.000 0.908 141 L HN 0.385 nan 8.230 nan 0.000 0.438 142 Y N 1.153 121.484 120.300 0.052 0.000 2.151 142 Y HA -0.357 4.194 4.550 0.001 0.000 0.284 142 Y C 2.984 178.894 175.900 0.016 0.000 1.166 142 Y CA 1.741 59.922 58.100 0.136 0.000 1.163 142 Y CB -0.032 38.536 38.460 0.180 0.000 0.974 142 Y HN 0.036 nan 8.280 nan 0.000 0.511 143 R N -0.115 120.318 120.500 -0.112 0.000 2.070 143 R HA -0.153 4.187 4.340 0.001 0.000 0.233 143 R C 2.000 178.208 176.300 -0.153 0.000 1.137 143 R CA 2.085 58.066 56.100 -0.199 0.000 0.945 143 R CB -0.576 29.694 30.300 -0.050 0.000 0.845 143 R HN 0.330 nan 8.270 nan 0.000 0.430 144 V N 0.398 120.255 119.914 -0.096 0.000 2.469 144 V HA -0.151 3.969 4.120 0.001 0.000 0.251 144 V C 2.259 178.313 176.094 -0.066 0.000 1.064 144 V CA 1.900 64.182 62.300 -0.029 0.000 1.066 144 V CB -0.942 30.879 31.823 -0.004 0.000 0.667 144 V HN 0.646 nan 8.190 nan 0.000 0.461 145 G N -0.723 107.936 108.800 -0.235 0.000 2.776 145 G HA2 -0.102 3.858 3.960 0.001 0.000 0.209 145 G HA3 -0.102 3.858 3.960 0.001 0.000 0.209 145 G C 1.708 176.557 174.900 -0.086 0.000 1.145 145 G CA 0.156 45.152 45.100 -0.173 0.000 0.791 145 G HN 0.467 nan 8.290 nan 0.000 0.530 146 R N -0.680 119.749 120.500 -0.118 0.000 2.087 146 R HA 0.080 4.420 4.340 0.001 0.000 0.213 146 R C 1.129 177.400 176.300 -0.047 0.000 1.137 146 R CA 0.357 56.397 56.100 -0.101 0.000 1.022 146 R CB -0.538 29.655 30.300 -0.180 0.000 0.920 146 R HN 0.205 nan 8.270 nan 0.000 0.451 147 T N 1.709 116.248 114.554 -0.025 0.000 2.831 147 T HA -0.045 4.305 4.350 0.001 0.000 0.291 147 T C 0.928 175.623 174.700 -0.008 0.000 0.981 147 T CA 0.201 62.305 62.100 0.007 0.000 1.174 147 T CB 0.739 69.638 68.868 0.052 0.000 0.929 147 T HN 0.183 nan 8.240 nan 0.000 0.532 148 Q N 3.516 123.306 119.800 -0.017 0.000 2.444 148 Q HA 0.106 4.447 4.340 0.001 0.000 0.206 148 Q C 0.276 176.244 176.000 -0.053 0.000 0.948 148 Q CA 0.446 56.221 55.803 -0.046 0.000 0.946 148 Q CB 0.121 28.844 28.738 -0.025 0.000 1.027 148 Q HN 0.655 nan 8.270 nan 0.000 0.513 149 M N -0.891 118.708 119.600 -0.001 0.000 2.761 149 M HA 0.325 4.805 4.480 0.001 0.000 0.305 149 M C -2.110 174.290 176.300 0.166 0.000 1.235 149 M CA -2.689 52.639 55.300 0.046 0.000 0.850 149 M CB -0.136 32.498 32.600 0.056 0.000 1.744 149 M HN -0.360 nan 8.290 nan 0.000 0.480 150 P HA -0.172 nan 4.420 nan 0.000 0.223 150 P C 1.116 178.575 177.300 0.265 0.000 1.140 150 P CA 1.245 64.534 63.100 0.316 0.000 0.783 150 P CB -0.018 31.777 31.700 0.158 0.000 0.759 151 E N -0.390 119.927 120.200 0.194 0.000 2.267 151 E HA -0.218 4.132 4.350 0.001 0.000 0.197 151 E C 1.755 178.450 176.600 0.158 0.000 0.998 151 E CA 0.804 57.282 56.400 0.130 0.000 0.830 151 E CB -0.391 29.367 29.700 0.095 0.000 0.751 151 E HN 0.438 nan 8.360 nan 0.000 0.491 152 Y N -0.035 120.290 120.300 0.042 0.000 2.128 152 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 152 Y C 1.935 177.881 175.900 0.076 0.000 1.154 152 Y CA 0.974 59.110 58.100 0.060 0.000 1.149 152 Y CB -0.409 38.096 38.460 0.075 0.000 0.976 152 Y HN -0.139 nan 8.280 nan 0.000 0.505 153 R N 0.902 121.003 120.500 -0.665 0.000 2.285 153 R HA -0.037 4.304 4.340 0.001 0.000 0.213 153 R C 1.596 177.779 176.300 -0.196 0.000 1.068 153 R CA 0.685 56.457 56.100 -0.548 0.000 1.004 153 R CB -0.403 29.541 30.300 -0.593 0.000 0.873 153 R HN 0.362 nan 8.270 nan 0.000 0.467 154 K N 0.669 121.017 120.400 -0.087 0.000 2.062 154 K HA -0.021 4.300 4.320 0.001 0.000 0.205 154 K C 1.839 178.451 176.600 0.021 0.000 1.051 154 K CA 1.242 57.519 56.287 -0.018 0.000 0.941 154 K CB 0.048 32.557 32.500 0.015 0.000 0.719 154 K HN -0.096 nan 8.250 nan 0.000 0.440 155 K N 0.259 120.687 120.400 0.046 0.000 2.031 155 K HA 0.068 4.389 4.320 0.001 0.000 0.205 155 K C 1.950 178.627 176.600 0.129 0.000 1.049 155 K CA 0.729 57.083 56.287 0.111 0.000 0.939 155 K CB -0.260 32.310 32.500 0.117 0.000 0.717 155 K HN -0.021 nan 8.250 nan 0.000 0.438 156 L N 0.337 121.603 121.223 0.071 0.000 2.042 156 L HA -0.246 4.094 4.340 0.001 0.000 0.210 156 L C 2.335 179.239 176.870 0.056 0.000 1.076 156 L CA 1.005 55.893 54.840 0.081 0.000 0.749 156 L CB -0.199 41.909 42.059 0.081 0.000 0.893 156 L HN 0.360 nan 8.230 nan 0.000 0.432 157 M N -0.374 119.229 119.600 0.005 0.000 2.255 157 M HA -0.331 4.150 4.480 0.001 0.000 0.260 157 M C 2.060 178.379 176.300 0.031 0.000 1.069 157 M CA 2.174 57.472 55.300 -0.003 0.000 1.089 157 M CB -1.069 31.518 32.600 -0.022 0.000 1.269 157 M HN 0.252 nan 8.290 nan 0.000 0.434 158 D N -0.658 119.781 120.400 0.065 0.000 2.218 158 D HA -0.067 4.574 4.640 0.001 0.000 0.204 158 D C 1.799 178.103 176.300 0.007 0.000 0.976 158 D CA 1.386 55.438 54.000 0.088 0.000 0.853 158 D CB -0.408 40.503 40.800 0.186 0.000 0.939 158 D HN 0.532 nan 8.370 nan 0.000 0.481 159 G N 0.187 109.012 108.800 0.042 0.000 2.470 159 G HA2 -0.133 3.827 3.960 0.001 0.000 0.220 159 G HA3 -0.133 3.827 3.960 0.001 0.000 0.220 159 G C 1.542 176.385 174.900 -0.094 0.000 1.121 159 G CA 1.336 46.375 45.100 -0.102 0.000 0.766 159 G HN 0.445 nan 8.290 nan 0.000 0.553 160 L N -2.181 119.051 121.223 0.015 0.000 2.653 160 L HA 0.320 4.661 4.340 0.001 0.000 0.230 160 L C 2.268 179.158 176.870 0.034 0.000 1.055 160 L CA 1.419 56.312 54.840 0.089 0.000 0.880 160 L CB -0.796 41.371 42.059 0.180 0.000 1.195 160 L HN -0.019 nan 8.230 nan 0.000 0.492 161 T N -2.764 111.797 114.554 0.011 0.000 3.077 161 T HA -0.039 4.311 4.350 0.001 0.000 0.269 161 T C 1.322 176.015 174.700 -0.013 0.000 1.146 161 T CA 1.489 63.590 62.100 0.003 0.000 1.091 161 T CB -0.896 67.977 68.868 0.007 0.000 0.892 161 T HN 0.505 nan 8.240 nan 0.000 0.533 162 N N 0.302 118.969 118.700 -0.056 0.000 2.187 162 N HA -0.025 4.715 4.740 0.001 0.000 0.191 162 N C 1.571 177.072 175.510 -0.014 0.000 1.057 162 N CA 0.733 53.734 53.050 -0.082 0.000 0.913 162 N CB -0.089 38.228 38.487 -0.283 0.000 1.089 162 N HN 0.009 nan 8.380 nan 0.000 0.472 163 Q N -0.016 119.800 119.800 0.027 0.000 2.562 163 Q HA -0.355 3.986 4.340 0.001 0.000 0.242 163 Q C 1.958 177.984 176.000 0.042 0.000 2.378 163 Q CA 2.204 58.077 55.803 0.116 0.000 0.912 163 Q CB -1.840 26.989 28.738 0.151 0.000 0.762 163 Q HN 0.621 nan 8.270 nan 0.000 0.582 164 C N 0.527 119.829 119.300 0.004 0.000 2.434 164 C HA -0.124 4.336 4.460 0.001 0.000 0.298 164 C C 2.242 177.203 174.990 -0.049 0.000 1.495 164 C CA 0.629 59.625 59.018 -0.036 0.000 1.756 164 C CB -1.044 26.681 27.740 -0.025 0.000 1.647 164 C HN 0.450 nan 8.230 nan 0.000 0.579 165 K N 0.696 121.084 120.400 -0.020 0.000 2.000 165 K HA -0.215 4.106 4.320 0.001 0.000 0.218 165 K C 1.781 178.359 176.600 -0.037 0.000 1.053 165 K CA 1.879 58.157 56.287 -0.014 0.000 0.946 165 K CB -0.226 32.282 32.500 0.014 0.000 0.723 165 K HN 0.288 nan 8.250 nan 0.000 0.446 166 M N -1.301 118.263 119.600 -0.060 0.000 2.552 166 M HA 0.126 4.607 4.480 0.001 0.000 0.264 166 M C 1.461 177.697 176.300 -0.107 0.000 1.159 166 M CA 0.672 55.943 55.300 -0.049 0.000 1.176 166 M CB 0.485 33.101 32.600 0.026 0.000 1.327 166 M HN 0.289 nan 8.290 nan 0.000 0.481 167 I N -3.405 117.039 120.570 -0.209 0.000 4.770 167 I HA 0.305 4.476 4.170 0.001 0.000 0.327 167 I C -0.868 175.111 176.117 -0.231 0.000 1.271 167 I CA 0.337 61.479 61.300 -0.263 0.000 1.320 167 I CB -0.344 37.353 38.000 -0.504 0.000 1.319 167 I HN 0.304 nan 8.210 nan 0.000 0.462 168 N N 3.060 121.623 118.700 -0.228 0.000 2.663 168 N HA -0.150 4.590 4.740 0.001 0.000 0.263 168 N C 0.068 175.476 175.510 -0.170 0.000 1.109 168 N CA 0.817 53.773 53.050 -0.157 0.000 0.701 168 N CB -1.298 37.132 38.487 -0.094 0.000 0.879 168 N HN 0.609 nan 8.380 nan 0.000 0.550 169 E N 0.477 120.533 120.200 -0.241 0.000 3.751 169 E HA 0.426 4.776 4.350 0.001 0.000 0.281 169 E C 0.732 177.296 176.600 -0.059 0.000 1.086 169 E CA -0.165 56.128 56.400 -0.178 0.000 1.579 169 E CB 0.689 30.208 29.700 -0.302 0.000 1.666 169 E HN 0.389 nan 8.360 nan 0.000 0.655 170 Q N -0.895 118.905 119.800 0.000 0.000 2.885 170 Q HA 0.208 4.549 4.340 0.001 0.000 0.353 170 Q C -0.261 175.862 176.000 0.205 0.000 0.784 170 Q CA -0.837 55.024 55.803 0.096 0.000 0.840 170 Q CB 0.392 29.181 28.738 0.085 0.000 1.306 170 Q HN 0.301 nan 8.270 nan 0.000 0.510 171 F N 1.625 121.611 119.950 0.059 0.000 2.684 171 F HA -0.176 4.351 4.527 0.000 0.000 0.334 171 F C 1.241 177.071 175.800 0.050 0.000 1.170 171 F CA 1.418 59.473 58.000 0.092 0.000 1.376 171 F CB 0.430 39.460 39.000 0.050 0.000 1.056 171 F HN 0.625 nan 8.300 nan 0.000 0.632 172 E N 0.665 120.692 120.200 -0.288 0.000 3.203 172 E HA 0.236 4.586 4.350 0.001 0.000 0.200 172 E C -2.234 174.093 176.600 -0.455 0.000 1.089 172 E CA 0.069 56.291 56.400 -0.296 0.000 1.430 172 E CB -0.217 29.364 29.700 -0.198 0.000 1.328 172 E HN 0.358 nan 8.360 nan 0.000 0.580 173 P HA 0.212 nan 4.420 nan 0.000 0.297 173 P C 0.133 176.987 177.300 -0.743 0.000 1.303 173 P CA 0.127 62.853 63.100 -0.624 0.000 0.753 173 P CB 0.636 31.954 31.700 -0.637 0.000 1.281 174 L N -2.148 118.900 121.223 -0.292 0.000 2.815 174 L HA 0.258 4.598 4.340 0.001 0.000 0.241 174 L C 0.768 177.733 176.870 0.158 0.000 1.047 174 L CA -0.027 54.870 54.840 0.095 0.000 0.939 174 L CB -0.369 41.735 42.059 0.075 0.000 1.490 174 L HN 0.051 nan 8.230 nan 0.000 0.510 175 V N 3.858 123.772 119.914 -0.001 0.000 2.485 175 V HA 0.103 4.224 4.120 0.001 0.000 0.287 175 V C -1.131 174.997 176.094 0.056 0.000 1.022 175 V CA -1.049 61.257 62.300 0.011 0.000 1.067 175 V CB 0.945 32.733 31.823 -0.058 0.000 0.967 175 V HN 0.002 nan 8.190 nan 0.000 0.479 176 P HA -0.133 nan 4.420 nan 0.000 0.212 176 P C 0.429 177.871 177.300 0.237 0.000 0.886 176 P CA 1.382 64.669 63.100 0.312 0.000 1.017 176 P CB 0.248 32.097 31.700 0.249 0.000 0.686 177 E N -4.331 115.860 120.200 -0.016 0.000 1.249 177 E HA 0.322 4.672 4.350 0.001 0.000 0.178 177 E C -0.497 175.985 176.600 -0.197 0.000 2.184 177 E CA 0.304 56.621 56.400 -0.139 0.000 1.279 177 E CB 0.087 29.564 29.700 -0.371 0.000 1.169 177 E HN 0.398 nan 8.360 nan 0.000 0.759 178 G N 0.812 109.478 108.800 -0.223 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 -0.284 174.569 174.900 -0.079 0.000 0.993 178 G CA 0.379 45.378 45.100 -0.167 0.000 0.661 178 G HN 0.405 nan 8.290 nan 0.000 0.518 179 R N -1.214 119.256 120.500 -0.050 0.000 1.372 179 R HA -0.060 4.281 4.340 0.001 0.000 0.416 179 R C -0.198 176.094 176.300 -0.014 0.000 1.264 179 R CA 0.959 57.053 56.100 -0.011 0.000 0.821 179 R CB -1.389 28.907 30.300 -0.006 0.000 2.770 179 R HN 0.656 nan 8.270 nan 0.000 0.503 180 D N 0.648 121.045 120.400 -0.006 0.000 2.082 180 D HA -0.073 4.568 4.640 0.001 0.000 0.804 180 D C 0.835 177.111 176.300 -0.039 0.000 0.317 180 D CA 0.889 54.879 54.000 -0.017 0.000 1.296 180 D CB -0.721 40.061 40.800 -0.031 0.000 1.150 180 D HN 0.158 nan 8.370 nan 0.000 0.349 181 I N 1.957 122.466 120.570 -0.101 0.000 2.265 181 I HA 0.076 4.246 4.170 0.001 0.000 0.225 181 I C 2.399 178.377 176.117 -0.231 0.000 1.061 181 I CA 1.773 62.931 61.300 -0.237 0.000 1.357 181 I CB -1.007 36.679 38.000 -0.522 0.000 1.150 181 I HN 0.287 nan 8.210 nan 0.000 0.402 182 F N -0.317 119.349 119.950 -0.473 0.000 2.724 182 F HA 0.277 4.804 4.527 0.001 0.000 0.306 182 F C 1.344 176.714 175.800 -0.717 0.000 1.100 182 F CA -0.371 56.964 58.000 -1.109 0.000 1.255 182 F CB -0.684 37.267 39.000 -1.747 0.000 1.072 182 F HN 0.137 nan 8.300 nan 0.000 0.589 183 D N 2.108 122.731 120.400 0.372 0.000 2.417 183 D HA -0.174 4.467 4.640 0.001 0.000 0.225 183 D C 1.570 177.920 176.300 0.083 0.000 0.983 183 D CA 1.282 55.369 54.000 0.145 0.000 0.949 183 D CB -0.749 40.142 40.800 0.152 0.000 0.879 183 D HN 0.443 nan 8.370 nan 0.000 0.520 184 V N -5.274 114.693 119.914 0.089 0.000 3.528 184 V HA 0.222 4.342 4.120 0.001 0.000 0.294 184 V C 1.463 177.726 176.094 0.282 0.000 1.404 184 V CA -0.707 61.688 62.300 0.159 0.000 1.065 184 V CB -0.688 31.215 31.823 0.134 0.000 0.904 184 V HN 0.013 nan 8.190 nan 0.000 0.435 185 W N 2.875 124.207 121.300 0.053 0.000 2.325 185 W HA 0.026 4.686 4.660 0.001 0.000 0.299 185 W C 2.485 179.103 176.519 0.165 0.000 1.215 185 W CA 1.531 58.828 57.345 -0.079 0.000 1.244 185 W CB -1.416 27.776 29.460 -0.445 0.000 1.140 185 W HN 0.419 nan 8.180 nan 0.000 0.523 186 G N -0.590 108.532 108.800 0.536 0.000 2.527 186 G HA2 -0.305 3.656 3.960 0.001 0.000 0.219 186 G HA3 -0.305 3.656 3.960 0.001 0.000 0.219 186 G C 1.343 176.439 174.900 0.326 0.000 1.117 186 G CA 0.927 46.344 45.100 0.529 0.000 0.759 186 G HN 0.448 nan 8.290 nan 0.000 0.556 187 N N -0.224 118.632 118.700 0.259 0.000 2.412 187 N HA -0.028 4.712 4.740 0.001 0.000 0.184 187 N C -0.253 175.348 175.510 0.152 0.000 1.101 187 N CA -0.202 52.953 53.050 0.175 0.000 0.881 187 N CB 0.154 38.725 38.487 0.140 0.000 0.969 187 N HN 0.106 nan 8.380 nan 0.000 0.459 188 D N 0.753 121.263 120.400 0.185 0.000 2.411 188 D HA -0.005 4.635 4.640 0.001 0.000 0.225 188 D C 1.173 177.553 176.300 0.135 0.000 1.156 188 D CA -0.095 53.989 54.000 0.141 0.000 0.874 188 D CB 1.168 42.039 40.800 0.117 0.000 1.034 188 D HN 0.220 nan 8.370 nan 0.000 0.502 189 S N 3.890 119.648 115.700 0.097 0.000 2.423 189 S HA -0.223 4.247 4.470 0.001 0.000 0.238 189 S C 1.282 175.920 174.600 0.064 0.000 1.028 189 S CA 0.990 59.235 58.200 0.075 0.000 1.000 189 S CB 0.000 63.244 63.200 0.073 0.000 0.797 189 S HN 0.467 nan 8.310 nan 0.000 0.487 190 N N -0.135 118.614 118.700 0.081 0.000 2.368 190 N HA 0.068 4.809 4.740 0.001 0.000 0.176 190 N C 1.342 176.899 175.510 0.079 0.000 1.021 190 N CA 1.011 54.101 53.050 0.066 0.000 0.888 190 N CB -0.470 38.057 38.487 0.068 0.000 0.995 190 N HN 0.703 nan 8.380 nan 0.000 0.437 191 Y N 2.206 122.477 120.300 -0.048 0.000 2.070 191 Y HA -0.282 4.269 4.550 0.001 0.000 0.279 191 Y C 2.785 178.606 175.900 -0.132 0.000 1.134 191 Y CA 2.486 60.533 58.100 -0.089 0.000 1.113 191 Y CB -0.578 37.830 38.460 -0.087 0.000 0.981 191 Y HN 0.122 nan 8.280 nan 0.000 0.487 192 T N -1.169 113.225 114.554 -0.267 0.000 2.653 192 T HA -0.322 4.029 4.350 0.001 0.000 0.268 192 T C 1.723 176.215 174.700 -0.346 0.000 1.035 192 T CA 2.167 63.988 62.100 -0.464 0.000 1.154 192 T CB -0.660 68.067 68.868 -0.234 0.000 0.862 192 T HN 0.377 nan 8.240 nan 0.000 0.441 193 K N 0.548 120.873 120.400 -0.125 0.000 2.160 193 K HA 0.003 4.323 4.320 0.001 0.000 0.206 193 K C 2.256 178.876 176.600 0.033 0.000 1.047 193 K CA 1.718 58.030 56.287 0.042 0.000 0.930 193 K CB -0.397 32.186 32.500 0.138 0.000 0.720 193 K HN 0.508 nan 8.250 nan 0.000 0.450 194 I N -0.123 120.410 120.570 -0.061 0.000 2.333 194 I HA -0.226 3.944 4.170 0.001 0.000 0.246 194 I C 2.063 178.058 176.117 -0.202 0.000 1.106 194 I CA 0.724 62.009 61.300 -0.025 0.000 1.411 194 I CB -0.157 37.870 38.000 0.044 0.000 1.082 194 I HN -0.074 nan 8.210 nan 0.000 0.420 195 V N 1.337 121.013 119.914 -0.397 0.000 2.287 195 V HA -0.341 3.779 4.120 0.001 0.000 0.248 195 V C 2.765 178.654 176.094 -0.342 0.000 1.053 195 V CA 2.190 64.244 62.300 -0.411 0.000 1.027 195 V CB -1.098 30.297 31.823 -0.714 0.000 0.646 195 V HN 0.499 nan 8.190 nan 0.000 0.447 196 A N -0.037 122.488 122.820 -0.492 0.000 1.883 196 A HA -0.155 4.166 4.320 0.001 0.000 0.217 196 A C 2.454 179.652 177.584 -0.643 0.000 1.186 196 A CA 2.333 53.872 52.037 -0.830 0.000 0.624 196 A CB -0.963 17.133 19.000 -1.507 0.000 0.822 196 A HN 0.600 nan 8.150 nan 0.000 0.444 197 A N -0.652 122.057 122.820 -0.185 0.000 1.908 197 A HA -0.047 4.273 4.320 0.001 0.000 0.218 197 A C 2.265 179.758 177.584 -0.152 0.000 1.181 197 A CA 1.952 54.000 52.037 0.018 0.000 0.627 197 A CB -1.045 17.947 19.000 -0.012 0.000 0.818 197 A HN 0.418 nan 8.150 nan 0.000 0.445 198 V N 0.176 119.967 119.914 -0.206 0.000 2.295 198 V HA -0.290 3.830 4.120 0.001 0.000 0.246 198 V C 2.306 178.460 176.094 0.100 0.000 1.049 198 V CA 2.594 64.833 62.300 -0.102 0.000 1.024 198 V CB -0.850 30.967 31.823 -0.010 0.000 0.648 198 V HN 0.713 nan 8.190 nan 0.000 0.447 199 D N -0.690 119.731 120.400 0.035 0.000 2.097 199 D HA -0.251 4.389 4.640 0.001 0.000 0.195 199 D C 2.194 178.592 176.300 0.164 0.000 0.989 199 D CA 1.829 55.922 54.000 0.155 0.000 0.827 199 D CB -0.154 40.732 40.800 0.143 0.000 0.966 199 D HN 0.367 nan 8.370 nan 0.000 0.456 200 M N -0.818 118.708 119.600 -0.123 0.000 2.279 200 M HA -0.129 4.352 4.480 0.001 0.000 0.264 200 M C 1.660 178.116 176.300 0.261 0.000 1.062 200 M CA 1.159 56.503 55.300 0.073 0.000 1.099 200 M CB -0.134 32.429 32.600 -0.062 0.000 1.394 200 M HN 0.168 nan 8.290 nan 0.000 0.426 201 F N 0.252 120.226 119.950 0.040 0.000 2.128 201 F HA -0.093 4.435 4.527 0.001 0.000 0.295 201 F C 1.305 177.139 175.800 0.058 0.000 1.100 201 F CA 1.696 59.715 58.000 0.033 0.000 1.260 201 F CB -0.356 38.464 39.000 -0.299 0.000 1.009 201 F HN 0.066 nan 8.300 nan 0.000 0.476 202 F N -1.068 119.088 119.950 0.343 0.000 2.558 202 F HA -0.043 4.485 4.527 0.001 0.000 0.298 202 F C 2.283 178.140 175.800 0.096 0.000 1.119 202 F CA 0.845 58.971 58.000 0.211 0.000 1.451 202 F CB -0.553 38.619 39.000 0.286 0.000 1.091 202 F HN 0.130 nan 8.300 nan 0.000 0.563 203 H N -0.054 119.121 119.070 0.175 0.000 2.457 203 H HA -0.184 4.372 4.556 0.001 0.000 0.294 203 H C 2.114 177.363 175.328 -0.132 0.000 1.064 203 H CA 1.698 57.782 56.048 0.060 0.000 1.330 203 H CB 0.130 29.948 29.762 0.094 0.000 1.395 203 H HN 0.214 nan 8.280 nan 0.000 0.541 204 M N -0.395 119.042 119.600 -0.271 0.000 2.191 204 M HA 0.089 4.569 4.480 0.001 0.000 0.262 204 M C 0.059 175.897 176.300 -0.771 0.000 1.083 204 M CA 1.373 56.230 55.300 -0.737 0.000 1.154 204 M CB 0.023 31.873 32.600 -1.249 0.000 1.344 204 M HN 0.137 nan 8.290 nan 0.000 0.431 205 F N 1.251 121.012 119.950 -0.316 0.000 2.871 205 F HA 0.327 4.854 4.527 0.001 0.000 0.317 205 F C 1.154 176.969 175.800 0.024 0.000 1.193 205 F CA -0.312 57.594 58.000 -0.156 0.000 1.311 205 F CB -0.887 37.989 39.000 -0.207 0.000 1.380 205 F HN 0.124 nan 8.300 nan 0.000 0.557 206 K N 0.555 120.970 120.400 0.026 0.000 2.163 206 K HA -0.220 4.100 4.320 0.001 0.000 0.210 206 K C 0.573 177.237 176.600 0.106 0.000 1.048 206 K CA 1.455 57.764 56.287 0.037 0.000 0.928 206 K CB -0.056 32.397 32.500 -0.079 0.000 0.716 206 K HN 0.314 nan 8.250 nan 0.000 0.459 207 K N 1.150 121.625 120.400 0.124 0.000 2.266 207 K HA 0.138 4.458 4.320 0.001 0.000 0.274 207 K C -0.891 175.839 176.600 0.217 0.000 1.090 207 K CA -0.233 56.125 56.287 0.119 0.000 0.925 207 K CB 0.720 33.258 32.500 0.064 0.000 1.225 207 K HN 0.120 nan 8.250 nan 0.000 0.458 208 H N 2.040 121.153 119.070 0.072 0.000 3.151 208 H HA -0.023 4.534 4.556 0.001 0.000 0.333 208 H C 0.309 175.627 175.328 -0.017 0.000 1.093 208 H CA -0.351 55.753 56.048 0.092 0.000 1.342 208 H CB 1.149 31.076 29.762 0.275 0.000 1.983 208 H HN 0.712 nan 8.280 nan 0.000 0.503 209 E N 1.690 121.848 120.200 -0.070 0.000 2.169 209 E HA -0.191 4.159 4.350 0.001 0.000 0.202 209 E C 1.105 177.691 176.600 -0.024 0.000 1.016 209 E CA 2.059 58.437 56.400 -0.036 0.000 0.817 209 E CB -0.202 29.448 29.700 -0.085 0.000 0.736 209 E HN 0.344 nan 8.360 nan 0.000 0.462 210 C N 0.648 120.056 119.300 0.181 0.000 2.626 210 C HA 0.403 4.863 4.460 0.001 0.000 0.266 210 C C 2.517 176.946 174.990 -0.935 0.000 1.317 210 C CA -0.022 58.789 59.018 -0.345 0.000 1.716 210 C CB -0.979 26.751 27.740 -0.017 0.000 1.819 210 C HN 0.600 nan 8.230 nan 0.000 0.578 211 A N 1.428 123.789 122.820 -0.765 0.000 2.272 211 A HA -0.120 4.201 4.320 0.001 0.000 0.213 211 A C 2.169 179.442 177.584 -0.519 0.000 1.183 211 A CA 1.733 53.169 52.037 -1.001 0.000 0.719 211 A CB -0.483 18.363 19.000 -0.256 0.000 0.771 211 A HN 0.720 nan 8.150 nan 0.000 0.484 212 S N -0.958 114.478 115.700 -0.439 0.000 2.474 212 S HA -0.100 4.371 4.470 0.001 0.000 0.235 212 S C 1.526 176.094 174.600 -0.053 0.000 0.997 212 S CA 0.842 58.922 58.200 -0.200 0.000 0.949 212 S CB -0.981 62.110 63.200 -0.183 0.000 0.766 212 S HN 0.569 nan 8.310 nan 0.000 0.517 213 F N 1.949 121.843 119.950 -0.093 0.000 2.373 213 F HA -0.001 4.527 4.527 0.001 0.000 0.300 213 F C 2.788 178.685 175.800 0.162 0.000 1.080 213 F CA 0.157 58.195 58.000 0.064 0.000 1.417 213 F CB -0.157 38.903 39.000 0.100 0.000 1.070 213 F HN 0.114 nan 8.300 nan 0.000 0.546 214 R N 0.174 120.843 120.500 0.282 0.000 2.127 214 R HA -0.199 4.142 4.340 0.001 0.000 0.238 214 R C 0.463 176.925 176.300 0.270 0.000 1.134 214 R CA 0.526 56.797 56.100 0.285 0.000 0.975 214 R CB -1.155 29.278 30.300 0.222 0.000 0.865 214 R HN 0.312 nan 8.270 nan 0.000 0.447 215 Y N 0.969 121.367 120.300 0.162 0.000 2.987 215 Y HA -0.125 4.425 4.550 0.001 0.000 0.339 215 Y C 1.657 177.655 175.900 0.164 0.000 1.272 215 Y CA 1.276 59.463 58.100 0.145 0.000 1.562 215 Y CB 0.322 38.865 38.460 0.138 0.000 1.253 215 Y HN 0.526 nan 8.280 nan 0.000 0.604 216 G N 3.227 112.013 108.800 -0.024 0.000 2.413 216 G HA2 -0.451 3.509 3.960 0.001 0.000 0.259 216 G HA3 -0.451 3.509 3.960 0.001 0.000 0.259 216 G C 1.097 176.126 174.900 0.215 0.000 1.003 216 G CA 1.097 46.282 45.100 0.142 0.000 0.629 216 G HN 0.812 nan 8.290 nan 0.000 0.548 217 T N -0.288 114.412 114.554 0.242 0.000 3.100 217 T HA 0.369 4.719 4.350 0.001 0.000 0.253 217 T C 2.188 177.020 174.700 0.221 0.000 1.118 217 T CA 0.975 63.220 62.100 0.242 0.000 1.058 217 T CB -0.141 68.859 68.868 0.221 0.000 0.953 217 T HN 0.470 nan 8.240 nan 0.000 0.515 218 I N 1.315 121.985 120.570 0.167 0.000 2.500 218 I HA -0.024 4.146 4.170 0.001 0.000 0.252 218 I C 1.842 178.034 176.117 0.125 0.000 1.142 218 I CA 0.820 62.211 61.300 0.151 0.000 1.451 218 I CB 0.206 38.264 38.000 0.098 0.000 1.093 218 I HN 0.149 nan 8.210 nan 0.000 0.430 219 V N -1.261 118.700 119.914 0.079 0.000 3.590 219 V HA -0.011 4.109 4.120 0.001 0.000 0.272 219 V C 1.808 177.959 176.094 0.094 0.000 1.233 219 V CA 1.166 63.490 62.300 0.040 0.000 1.182 219 V CB -1.353 30.435 31.823 -0.059 0.000 0.901 219 V HN 0.504 nan 8.190 nan 0.000 0.485 220 S N 0.046 115.867 115.700 0.201 0.000 2.492 220 S HA 0.120 4.591 4.470 0.001 0.000 0.218 220 S C 1.288 175.961 174.600 0.122 0.000 1.016 220 S CA -0.094 58.254 58.200 0.247 0.000 0.916 220 S CB -0.281 63.104 63.200 0.308 0.000 0.791 220 S HN 0.699 nan 8.310 nan 0.000 0.513 221 R N 0.638 121.166 120.500 0.047 0.000 2.343 221 R HA 0.267 4.607 4.340 0.001 0.000 0.326 221 R C -0.864 175.324 176.300 -0.186 0.000 1.055 221 R CA -0.021 55.856 56.100 -0.371 0.000 0.961 221 R CB -0.872 29.268 30.300 -0.267 0.000 0.978 221 R HN 0.384 nan 8.270 nan 0.000 0.443 222 F N 0.839 120.628 119.950 -0.268 0.000 2.795 222 F HA -0.296 4.232 4.527 0.001 0.000 0.297 222 F C 0.422 176.182 175.800 -0.066 0.000 0.699 222 F CA 0.905 58.813 58.000 -0.154 0.000 1.384 222 F CB -1.043 37.875 39.000 -0.136 0.000 1.672 222 F HN 0.589 nan 8.300 nan 0.000 0.345 223 K N 1.811 122.253 120.400 0.070 0.000 2.511 223 K HA 0.037 4.358 4.320 0.001 0.000 0.280 223 K C 0.569 177.220 176.600 0.085 0.000 1.008 223 K CA 1.016 57.349 56.287 0.077 0.000 1.050 223 K CB 0.221 32.768 32.500 0.078 0.000 0.889 223 K HN 0.264 nan 8.250 nan 0.000 0.484 224 D N 2.143 122.590 120.400 0.078 0.000 2.870 224 D HA -0.166 4.474 4.640 0.001 0.000 0.228 224 D C -0.805 175.563 176.300 0.114 0.000 1.147 224 D CA 0.927 54.971 54.000 0.073 0.000 0.757 224 D CB -1.796 39.037 40.800 0.055 0.000 1.091 224 D HN 0.515 nan 8.370 nan 0.000 0.429 225 C N -0.118 119.264 119.300 0.138 0.000 2.751 225 C HA 0.659 5.120 4.460 0.001 0.000 0.248 225 C C 2.103 177.150 174.990 0.095 0.000 1.710 225 C CA -0.196 58.926 59.018 0.173 0.000 1.676 225 C CB -0.367 27.514 27.740 0.235 0.000 3.106 225 C HN 0.541 nan 8.230 nan 0.000 0.502 226 A N 1.229 124.097 122.820 0.079 0.000 1.902 226 A HA 0.051 4.372 4.320 0.001 0.000 0.217 226 A C 2.355 180.016 177.584 0.130 0.000 1.181 226 A CA 2.109 54.190 52.037 0.072 0.000 0.623 226 A CB -0.531 18.502 19.000 0.054 0.000 0.818 226 A HN 0.692 nan 8.150 nan 0.000 0.443 227 A N -0.080 122.842 122.820 0.170 0.000 1.883 227 A HA -0.121 4.199 4.320 0.001 0.000 0.217 227 A C 2.165 179.865 177.584 0.194 0.000 1.186 227 A CA 1.572 53.764 52.037 0.260 0.000 0.624 227 A CB -0.720 18.375 19.000 0.159 0.000 0.822 227 A HN 0.483 nan 8.150 nan 0.000 0.444 228 L N -0.934 120.344 121.223 0.092 0.000 2.043 228 L HA -0.297 4.043 4.340 0.001 0.000 0.212 228 L C 3.093 179.949 176.870 -0.022 0.000 1.075 228 L CA 1.352 56.213 54.840 0.034 0.000 0.752 228 L CB -0.561 41.429 42.059 -0.115 0.000 0.891 228 L HN 0.504 nan 8.230 nan 0.000 0.432 229 A N -0.519 122.230 122.820 -0.118 0.000 1.930 229 A HA -0.217 4.104 4.320 0.001 0.000 0.217 229 A C 2.421 179.817 177.584 -0.313 0.000 1.175 229 A CA 2.081 53.941 52.037 -0.296 0.000 0.627 229 A CB -0.827 17.988 19.000 -0.309 0.000 0.815 229 A HN 0.504 nan 8.150 nan 0.000 0.443 230 T N -2.701 111.855 114.554 0.002 0.000 2.867 230 T HA -0.144 4.207 4.350 0.001 0.000 0.268 230 T C 1.673 176.529 174.700 0.259 0.000 1.057 230 T CA 1.600 63.756 62.100 0.093 0.000 1.136 230 T CB -0.445 68.562 68.868 0.233 0.000 0.874 230 T HN 0.314 nan 8.240 nan 0.000 0.466 231 F N 2.418 122.535 119.950 0.278 0.000 2.134 231 F HA 0.208 4.736 4.527 0.001 0.000 0.299 231 F C 2.400 178.285 175.800 0.143 0.000 1.097 231 F CA 0.939 59.151 58.000 0.353 0.000 1.264 231 F CB -1.042 38.149 39.000 0.317 0.000 1.001 231 F HN 0.259 nan 8.300 nan 0.000 0.479 232 G N -0.813 107.920 108.800 -0.112 0.000 2.446 232 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 232 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 232 G C 1.543 176.403 174.900 -0.068 0.000 1.168 232 G CA 1.191 46.158 45.100 -0.222 0.000 0.771 232 G HN 0.573 nan 8.290 nan 0.000 0.551 233 H N -0.851 118.177 119.070 -0.069 0.000 2.353 233 H HA -0.020 4.537 4.556 0.001 0.000 0.300 233 H C 2.490 177.752 175.328 -0.109 0.000 1.090 233 H CA 0.568 56.567 56.048 -0.082 0.000 1.327 233 H CB 0.034 29.758 29.762 -0.062 0.000 1.383 233 H HN 0.237 nan 8.280 nan 0.000 0.508 234 L N 0.829 122.078 121.223 0.042 0.000 2.043 234 L HA -0.215 4.125 4.340 0.001 0.000 0.212 234 L C 2.237 179.060 176.870 -0.078 0.000 1.075 234 L CA 1.413 56.223 54.840 -0.049 0.000 0.752 234 L CB -0.749 41.337 42.059 0.044 0.000 0.891 234 L HN 0.388 nan 8.230 nan 0.000 0.432 235 C N -0.808 118.433 119.300 -0.099 0.000 2.462 235 C HA -0.101 4.359 4.460 0.001 0.000 0.278 235 C C 2.646 177.581 174.990 -0.091 0.000 1.253 235 C CA 0.280 59.233 59.018 -0.108 0.000 1.713 235 C CB -0.871 26.747 27.740 -0.204 0.000 2.049 235 C HN 0.429 nan 8.230 nan 0.000 0.477 236 K N 0.614 120.964 120.400 -0.082 0.000 2.147 236 K HA -0.008 4.312 4.320 0.001 0.000 0.205 236 K C 1.758 178.303 176.600 -0.092 0.000 1.049 236 K CA 0.984 57.228 56.287 -0.072 0.000 0.936 236 K CB -0.455 32.015 32.500 -0.050 0.000 0.722 236 K HN 0.477 nan 8.250 nan 0.000 0.446 237 I N 1.331 121.834 120.570 -0.112 0.000 3.427 237 I HA -0.111 4.059 4.170 0.001 0.000 0.288 237 I C 1.500 177.507 176.117 -0.183 0.000 1.249 237 I CA 1.090 62.302 61.300 -0.146 0.000 1.421 237 I CB -0.160 37.743 38.000 -0.162 0.000 1.086 237 I HN 0.142 nan 8.210 nan 0.000 0.448 238 T N -3.436 111.004 114.554 -0.190 0.000 3.014 238 T HA 0.243 4.594 4.350 0.001 0.000 0.250 238 T C 1.565 176.183 174.700 -0.138 0.000 1.060 238 T CA 0.744 62.709 62.100 -0.225 0.000 1.040 238 T CB 0.528 69.224 68.868 -0.287 0.000 0.971 238 T HN 0.374 nan 8.240 nan 0.000 0.497 239 G N 1.573 110.316 108.800 -0.095 0.000 2.199 239 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 239 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 239 G C 0.086 174.970 174.900 -0.026 0.000 0.982 239 G CA 0.279 45.343 45.100 -0.059 0.000 0.632 239 G HN 0.583 nan 8.290 nan 0.000 0.529 240 M N 1.847 121.442 119.600 -0.008 0.000 2.228 240 M HA 0.467 4.948 4.480 0.001 0.000 0.326 240 M C 1.415 177.743 176.300 0.046 0.000 1.122 240 M CA 0.215 55.545 55.300 0.051 0.000 1.161 240 M CB 1.009 33.684 32.600 0.125 0.000 1.437 240 M HN 0.485 nan 8.290 nan 0.000 0.465 241 S N -0.327 115.414 115.700 0.070 0.000 2.608 241 S HA 0.089 4.559 4.470 0.001 0.000 0.261 241 S C 1.219 175.873 174.600 0.090 0.000 1.314 241 S CA -0.134 58.102 58.200 0.059 0.000 0.992 241 S CB 0.815 64.057 63.200 0.069 0.000 0.935 241 S HN 0.868 nan 8.310 nan 0.000 0.564 242 T N -1.000 113.596 114.554 0.070 0.000 2.867 242 T HA -0.124 4.227 4.350 0.001 0.000 0.268 242 T C 1.433 176.289 174.700 0.260 0.000 1.057 242 T CA 1.142 63.319 62.100 0.127 0.000 1.136 242 T CB -0.639 68.281 68.868 0.086 0.000 0.874 242 T HN 0.765 nan 8.240 nan 0.000 0.466 243 E N 1.311 121.620 120.200 0.181 0.000 2.158 243 E HA -0.083 4.267 4.350 0.001 0.000 0.191 243 E C 1.569 178.276 176.600 0.179 0.000 0.982 243 E CA 0.938 57.440 56.400 0.170 0.000 0.823 243 E CB -0.450 29.317 29.700 0.113 0.000 0.766 243 E HN 0.471 nan 8.360 nan 0.000 0.468 244 D N 1.417 121.928 120.400 0.185 0.000 2.123 244 D HA -0.066 4.574 4.640 0.001 0.000 0.200 244 D C 2.231 178.724 176.300 0.323 0.000 0.976 244 D CA 0.731 54.862 54.000 0.219 0.000 0.831 244 D CB -0.154 40.770 40.800 0.207 0.000 0.974 244 D HN -0.002 nan 8.370 nan 0.000 0.469 245 V N 1.058 121.185 119.914 0.356 0.000 2.287 245 V HA -0.280 3.841 4.120 0.001 0.000 0.248 245 V C 2.448 178.832 176.094 0.483 0.000 1.053 245 V CA 2.057 64.646 62.300 0.481 0.000 1.027 245 V CB -0.811 31.329 31.823 0.527 0.000 0.646 245 V HN 0.254 nan 8.190 nan 0.000 0.447 246 T N 0.049 114.848 114.554 0.407 0.000 2.699 246 T HA -0.253 4.097 4.350 0.001 0.000 0.268 246 T C 1.971 176.760 174.700 0.150 0.000 1.036 246 T CA 2.323 64.581 62.100 0.262 0.000 1.147 246 T CB -0.567 68.408 68.868 0.178 0.000 0.862 246 T HN 0.800 nan 8.240 nan 0.000 0.446 247 T N -1.652 112.976 114.554 0.123 0.000 2.962 247 T HA -0.118 4.232 4.350 0.001 0.000 0.270 247 T C 1.534 176.176 174.700 -0.097 0.000 1.088 247 T CA 0.616 62.712 62.100 -0.008 0.000 1.127 247 T CB -0.679 68.160 68.868 -0.048 0.000 0.883 247 T HN 0.562 nan 8.240 nan 0.000 0.493 248 W N 1.308 122.550 121.300 -0.097 0.000 2.937 248 W HA 0.434 5.094 4.660 0.001 0.000 0.245 248 W C 0.418 176.853 176.519 -0.141 0.000 1.306 248 W CA -0.876 56.324 57.345 -0.243 0.000 1.470 248 W CB -0.201 28.794 29.460 -0.776 0.000 1.132 248 W HN 0.218 nan 8.180 nan 0.000 0.675 249 I N 1.875 122.445 120.570 0.001 0.000 2.668 249 I HA -0.136 4.035 4.170 0.001 0.000 0.285 249 I C 0.780 176.760 176.117 -0.227 0.000 1.168 249 I CA 0.913 62.015 61.300 -0.330 0.000 1.424 249 I CB 0.482 38.287 38.000 -0.325 0.000 1.377 249 I HN -0.090 nan 8.210 nan 0.000 0.560 250 L N 6.052 127.119 121.223 -0.261 0.000 3.333 250 L HA 0.247 4.588 4.340 0.001 0.000 0.299 250 L C -0.962 175.844 176.870 -0.107 0.000 1.256 250 L CA -0.169 54.599 54.840 -0.121 0.000 1.037 250 L CB -0.109 41.947 42.059 -0.005 0.000 1.423 250 L HN 0.665 nan 8.230 nan 0.000 0.605 251 N N -1.038 117.563 118.700 -0.165 0.000 2.264 251 N HA 0.338 5.078 4.740 0.001 0.000 0.288 251 N C 0.255 175.699 175.510 -0.109 0.000 1.094 251 N CA -0.894 52.093 53.050 -0.105 0.000 0.817 251 N CB 1.309 39.747 38.487 -0.082 0.000 1.604 251 N HN -0.210 nan 8.380 nan 0.000 0.473 252 R N 0.934 121.391 120.500 -0.072 0.000 2.122 252 R HA -0.201 4.139 4.340 0.001 0.000 0.236 252 R C 1.115 177.375 176.300 -0.067 0.000 1.129 252 R CA 2.061 58.122 56.100 -0.064 0.000 0.925 252 R CB -0.119 30.154 30.300 -0.045 0.000 0.850 252 R HN 0.783 nan 8.270 nan 0.000 0.431 253 E N 0.242 120.407 120.200 -0.058 0.000 2.396 253 E HA -0.122 4.229 4.350 0.001 0.000 0.200 253 E C 1.894 178.472 176.600 -0.037 0.000 1.023 253 E CA 0.948 57.321 56.400 -0.045 0.000 0.857 253 E CB -0.252 29.422 29.700 -0.043 0.000 0.775 253 E HN 0.272 nan 8.360 nan 0.000 0.525 254 V N 1.603 121.475 119.914 -0.070 0.000 2.446 254 V HA -0.090 4.031 4.120 0.001 0.000 0.244 254 V C 2.604 178.657 176.094 -0.067 0.000 1.039 254 V CA 1.427 63.692 62.300 -0.058 0.000 1.045 254 V CB -0.671 31.012 31.823 -0.234 0.000 0.681 254 V HN 0.378 nan 8.190 nan 0.000 0.459 255 A N 0.181 122.935 122.820 -0.111 0.000 1.883 255 A HA -0.278 4.042 4.320 0.001 0.000 0.217 255 A C 1.966 179.508 177.584 -0.070 0.000 1.186 255 A CA 2.185 54.165 52.037 -0.095 0.000 0.624 255 A CB -0.755 18.191 19.000 -0.091 0.000 0.822 255 A HN 0.512 nan 8.150 nan 0.000 0.444 256 D N -0.447 119.920 120.400 -0.055 0.000 2.137 256 D HA -0.201 4.439 4.640 0.001 0.000 0.189 256 D C 1.867 178.139 176.300 -0.046 0.000 0.998 256 D CA 1.867 55.842 54.000 -0.042 0.000 0.839 256 D CB -0.555 40.225 40.800 -0.033 0.000 0.962 256 D HN 0.619 nan 8.370 nan 0.000 0.446 257 E N -0.550 119.626 120.200 -0.039 0.000 2.065 257 E HA -0.245 4.106 4.350 0.001 0.000 0.201 257 E C 1.932 178.458 176.600 -0.123 0.000 1.016 257 E CA 1.489 57.859 56.400 -0.050 0.000 0.818 257 E CB -0.165 29.545 29.700 0.018 0.000 0.749 257 E HN 0.120 nan 8.360 nan 0.000 0.453 258 M N -0.075 119.434 119.600 -0.153 0.000 2.073 258 M HA -0.180 4.300 4.480 0.001 0.000 0.258 258 M C 2.055 178.260 176.300 -0.158 0.000 1.070 258 M CA 1.495 56.645 55.300 -0.249 0.000 1.103 258 M CB -0.435 32.041 32.600 -0.207 0.000 1.321 258 M HN 0.053 nan 8.290 nan 0.000 0.405 259 V N 0.736 120.595 119.914 -0.092 0.000 2.324 259 V HA -0.358 3.762 4.120 0.001 0.000 0.250 259 V C 2.534 178.618 176.094 -0.017 0.000 1.060 259 V CA 2.477 64.748 62.300 -0.049 0.000 1.042 259 V CB -1.207 30.594 31.823 -0.036 0.000 0.650 259 V HN 0.765 nan 8.190 nan 0.000 0.450 260 Q N -0.499 119.293 119.800 -0.014 0.000 2.135 260 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 260 Q C 2.122 178.168 176.000 0.076 0.000 0.981 260 Q CA 2.245 58.073 55.803 0.042 0.000 0.856 260 Q CB -0.157 28.578 28.738 -0.005 0.000 0.902 260 Q HN 0.640 nan 8.270 nan 0.000 0.425 261 M N -0.727 118.876 119.600 0.004 0.000 2.349 261 M HA 0.007 4.487 4.480 0.001 0.000 0.266 261 M C 1.211 177.642 176.300 0.219 0.000 1.076 261 M CA 0.639 55.999 55.300 0.101 0.000 1.126 261 M CB 0.239 32.830 32.600 -0.015 0.000 1.392 261 M HN 0.223 nan 8.290 nan 0.000 0.440 262 M N 0.631 120.286 119.600 0.093 0.000 2.493 262 M HA 0.243 4.723 4.480 0.001 0.000 0.244 262 M C -0.068 176.288 176.300 0.095 0.000 1.182 262 M CA -0.324 55.033 55.300 0.095 0.000 0.981 262 M CB -0.826 31.789 32.600 0.025 0.000 1.551 262 M HN 0.165 nan 8.290 nan 0.000 0.476 263 L N 3.454 124.743 121.223 0.109 0.000 2.593 263 L HA 0.052 4.392 4.340 0.001 0.000 0.287 263 L C -2.120 174.776 176.870 0.043 0.000 1.243 263 L CA -0.329 54.518 54.840 0.012 0.000 0.890 263 L CB -0.017 41.944 42.059 -0.162 0.000 1.134 263 L HN 0.037 nan 8.230 nan 0.000 0.502 264 P HA 0.342 nan 4.420 nan 0.000 0.278 264 P C -0.055 177.273 177.300 0.047 0.000 1.258 264 P CA 0.124 63.245 63.100 0.034 0.000 0.811 264 P CB 0.769 32.478 31.700 0.015 0.000 1.063 265 G N 0.714 109.550 108.800 0.059 0.000 2.273 265 G HA2 -0.227 3.733 3.960 0.001 0.000 0.280 265 G HA3 -0.227 3.733 3.960 0.001 0.000 0.280 265 G C 0.481 175.475 174.900 0.157 0.000 1.047 265 G CA -0.100 45.042 45.100 0.071 0.000 0.869 265 G HN 0.515 nan 8.290 nan 0.000 0.502 266 Q N -0.795 119.118 119.800 0.188 0.000 2.189 266 Q HA 0.238 4.578 4.340 0.001 0.000 0.223 266 Q C 0.972 177.114 176.000 0.236 0.000 0.828 266 Q CA 0.459 56.478 55.803 0.361 0.000 0.967 266 Q CB 0.543 29.550 28.738 0.450 0.000 1.139 266 Q HN 0.836 nan 8.270 nan 0.000 0.497 267 E N 0.419 120.639 120.200 0.033 0.000 3.070 267 E HA -0.213 4.138 4.350 0.001 0.000 0.285 267 E C 0.980 177.595 176.600 0.025 0.000 0.972 267 E CA 0.545 56.904 56.400 -0.068 0.000 0.915 267 E CB -1.456 28.044 29.700 -0.334 0.000 1.466 267 E HN 0.567 nan 8.360 nan 0.000 0.432 268 I N -1.561 119.050 120.570 0.068 0.000 2.493 268 I HA -0.150 4.020 4.170 0.001 0.000 0.254 268 I C 1.569 177.725 176.117 0.065 0.000 1.160 268 I CA 1.863 63.200 61.300 0.062 0.000 1.445 268 I CB -0.234 37.769 38.000 0.005 0.000 1.086 268 I HN 0.014 nan 8.210 nan 0.000 0.433 269 D N 0.632 121.058 120.400 0.044 0.000 2.339 269 D HA 0.041 4.681 4.640 0.001 0.000 0.217 269 D C 0.689 177.002 176.300 0.021 0.000 1.050 269 D CA 0.017 54.038 54.000 0.035 0.000 0.856 269 D CB -0.164 40.655 40.800 0.031 0.000 0.922 269 D HN 0.306 nan 8.370 nan 0.000 0.518 270 K N 0.236 120.642 120.400 0.011 0.000 2.237 270 K HA 0.403 4.723 4.320 0.001 0.000 0.270 270 K C 0.970 177.570 176.600 0.001 0.000 1.015 270 K CA 0.028 56.307 56.287 -0.012 0.000 0.949 270 K CB 1.473 33.946 32.500 -0.045 0.000 0.976 270 K HN 0.042 nan 8.250 nan 0.000 0.472 271 A N 3.358 126.169 122.820 -0.016 0.000 1.821 271 A HA -0.140 4.180 4.320 0.001 0.000 0.215 271 A C -0.111 177.479 177.584 0.010 0.000 1.216 271 A CA 1.574 53.612 52.037 0.001 0.000 0.615 271 A CB -0.317 18.649 19.000 -0.056 0.000 0.862 271 A HN 0.790 nan 8.150 nan 0.000 0.450 272 D N -0.767 119.600 120.400 -0.055 0.000 2.458 272 D HA 0.487 5.127 4.640 0.001 0.000 0.258 272 D C -0.383 175.975 176.300 0.096 0.000 1.134 272 D CA 0.007 53.985 54.000 -0.037 0.000 0.915 272 D CB 1.236 41.908 40.800 -0.214 0.000 1.028 272 D HN 0.289 nan 8.370 nan 0.000 0.508 273 S N 0.897 116.640 115.700 0.072 0.000 2.759 273 S HA 0.372 4.843 4.470 0.001 0.000 0.310 273 S C 0.318 175.038 174.600 0.199 0.000 1.123 273 S CA -0.617 57.650 58.200 0.112 0.000 0.959 273 S CB 0.743 63.971 63.200 0.047 0.000 1.172 273 S HN 0.380 nan 8.310 nan 0.000 0.539 274 Y N 0.817 121.373 120.300 0.427 0.000 2.457 274 Y HA -0.012 4.539 4.550 0.001 0.000 0.292 274 Y C 2.542 178.701 175.900 0.431 0.000 1.125 274 Y CA 0.959 59.370 58.100 0.518 0.000 1.254 274 Y CB -0.078 38.688 38.460 0.511 0.000 1.012 274 Y HN 0.577 nan 8.280 nan 0.000 0.555 275 M N 1.371 121.320 119.600 0.582 0.000 2.108 275 M HA -0.195 4.286 4.480 0.001 0.000 0.257 275 M C -1.181 175.130 176.300 0.019 0.000 1.071 275 M CA 2.146 57.665 55.300 0.366 0.000 1.093 275 M CB -1.580 31.233 32.600 0.354 0.000 1.345 275 M HN 0.049 nan 8.290 nan 0.000 0.403 276 P HA -0.121 nan 4.420 nan 0.000 0.222 276 P C 0.154 176.981 177.300 -0.788 0.000 1.147 276 P CA 1.354 63.858 63.100 -0.994 0.000 0.790 276 P CB -0.309 30.420 31.700 -1.618 0.000 0.780 277 Y N -0.951 119.267 120.300 -0.137 0.000 2.658 277 Y HA 0.209 4.760 4.550 0.001 0.000 0.276 277 Y C 1.846 177.716 175.900 -0.051 0.000 1.167 277 Y CA -0.558 57.448 58.100 -0.157 0.000 1.230 277 Y CB -1.108 37.163 38.460 -0.314 0.000 1.144 277 Y HN -0.116 nan 8.280 nan 0.000 0.529 278 L N -2.306 118.974 121.223 0.095 0.000 2.129 278 L HA -0.206 4.135 4.340 0.001 0.000 0.212 278 L C 1.589 178.469 176.870 0.017 0.000 1.087 278 L CA 1.563 56.448 54.840 0.075 0.000 0.757 278 L CB -0.369 41.739 42.059 0.082 0.000 0.896 278 L HN 0.135 nan 8.230 nan 0.000 0.434 279 I N 0.877 121.459 120.570 0.021 0.000 2.235 279 I HA -0.163 4.007 4.170 0.001 0.000 0.241 279 I C 2.162 178.278 176.117 -0.002 0.000 1.085 279 I CA 1.351 62.657 61.300 0.010 0.000 1.378 279 I CB -1.075 36.944 38.000 0.031 0.000 1.076 279 I HN 0.306 nan 8.210 nan 0.000 0.415 280 D N 0.429 120.810 120.400 -0.031 0.000 2.264 280 D HA -0.133 4.507 4.640 0.001 0.000 0.208 280 D C 1.780 178.010 176.300 -0.118 0.000 0.966 280 D CA 0.971 54.909 54.000 -0.102 0.000 0.864 280 D CB -0.093 40.599 40.800 -0.180 0.000 0.933 280 D HN 0.194 nan 8.370 nan 0.000 0.499 281 F N 0.121 120.054 119.950 -0.027 0.000 2.797 281 F HA 0.235 4.762 4.527 0.001 0.000 0.302 281 F C 1.879 177.586 175.800 -0.154 0.000 1.130 281 F CA 0.039 57.986 58.000 -0.088 0.000 1.387 281 F CB -0.333 38.617 39.000 -0.082 0.000 1.107 281 F HN -0.058 nan 8.300 nan 0.000 0.577 282 G N 0.742 109.553 108.800 0.019 0.000 2.249 282 G HA2 -0.305 3.655 3.960 0.001 0.000 0.273 282 G HA3 -0.305 3.655 3.960 0.001 0.000 0.273 282 G C 1.169 175.929 174.900 -0.234 0.000 1.036 282 G CA 0.555 45.618 45.100 -0.062 0.000 0.824 282 G HN 0.431 nan 8.290 nan 0.000 0.504 283 L N -0.766 120.235 121.223 -0.371 0.000 2.275 283 L HA 0.175 4.515 4.340 0.001 0.000 0.215 283 L C 1.472 178.050 176.870 -0.487 0.000 1.119 283 L CA 1.521 55.850 54.840 -0.851 0.000 0.790 283 L CB -0.294 41.331 42.059 -0.722 0.000 0.919 283 L HN 0.530 nan 8.230 nan 0.000 0.443 284 S N -1.265 114.305 115.700 -0.217 0.000 2.537 284 S HA 0.366 4.836 4.470 0.001 0.000 0.270 284 S C 0.334 174.895 174.600 -0.065 0.000 1.142 284 S CA -0.179 57.954 58.200 -0.112 0.000 0.870 284 S CB 1.914 65.062 63.200 -0.086 0.000 1.112 284 S HN 0.144 nan 8.310 nan 0.000 0.466 285 S N 2.330 118.002 115.700 -0.047 0.000 2.559 285 S HA 0.405 4.875 4.470 0.001 0.000 0.226 285 S C 0.059 174.640 174.600 -0.032 0.000 1.000 285 S CA -0.327 57.857 58.200 -0.028 0.000 0.948 285 S CB -0.071 63.120 63.200 -0.014 0.000 0.870 285 S HN 0.581 nan 8.310 nan 0.000 0.497 286 K N 2.208 122.574 120.400 -0.056 0.000 2.690 286 K HA 0.388 4.709 4.320 0.001 0.000 0.243 286 K C -0.701 175.826 176.600 -0.122 0.000 0.982 286 K CA -0.030 56.214 56.287 -0.072 0.000 0.955 286 K CB 1.613 34.069 32.500 -0.073 0.000 1.185 286 K HN 0.090 nan 8.250 nan 0.000 0.467 287 S N 4.057 119.700 115.700 -0.095 0.000 2.549 287 S HA 0.186 4.656 4.470 0.001 0.000 0.283 287 S C -1.669 172.767 174.600 -0.272 0.000 1.320 287 S CA -0.984 57.144 58.200 -0.121 0.000 1.058 287 S CB 0.632 63.843 63.200 0.017 0.000 0.882 287 S HN 0.488 nan 8.310 nan 0.000 0.498 288 P HA 0.073 nan 4.420 nan 0.000 0.229 288 P C -0.184 176.711 177.300 -0.675 0.000 1.160 288 P CA 0.857 63.459 63.100 -0.830 0.000 0.777 288 P CB -0.012 30.779 31.700 -1.514 0.000 0.814 289 Y N -1.018 119.230 120.300 -0.087 0.000 2.458 289 Y HA 0.196 4.746 4.550 0.001 0.000 0.256 289 Y C 1.398 177.285 175.900 -0.021 0.000 1.159 289 Y CA -0.592 57.485 58.100 -0.038 0.000 1.261 289 Y CB -0.850 37.618 38.460 0.014 0.000 1.119 289 Y HN -0.122 nan 8.280 nan 0.000 0.524 290 S N -0.476 115.253 115.700 0.047 0.000 2.584 290 S HA -0.023 4.448 4.470 0.001 0.000 0.270 290 S C 1.740 176.345 174.600 0.009 0.000 1.346 290 S CA 0.106 58.322 58.200 0.028 0.000 1.018 290 S CB 1.459 64.652 63.200 -0.012 0.000 0.899 290 S HN 0.333 nan 8.310 nan 0.000 0.542 291 S N 1.401 117.077 115.700 -0.039 0.000 2.428 291 S HA -0.117 4.353 4.470 0.001 0.000 0.230 291 S C 1.689 176.230 174.600 -0.099 0.000 1.014 291 S CA 1.011 59.127 58.200 -0.140 0.000 0.957 291 S CB -0.954 61.976 63.200 -0.450 0.000 0.784 291 S HN 1.312 nan 8.310 nan 0.000 0.499 292 V N -1.384 118.492 119.914 -0.063 0.000 3.052 292 V HA 0.358 4.478 4.120 0.001 0.000 0.254 292 V C 1.937 178.022 176.094 -0.015 0.000 1.100 292 V CA 1.047 63.328 62.300 -0.032 0.000 1.112 292 V CB -0.542 31.265 31.823 -0.027 0.000 0.738 292 V HN 0.179 nan 8.190 nan 0.000 0.469 293 K N 1.211 121.596 120.400 -0.025 0.000 2.404 293 K HA 0.236 4.557 4.320 0.001 0.000 0.194 293 K C 0.352 176.944 176.600 -0.013 0.000 1.023 293 K CA 0.158 56.424 56.287 -0.035 0.000 1.094 293 K CB -0.050 32.403 32.500 -0.078 0.000 0.841 293 K HN 0.558 nan 8.250 nan 0.000 0.523 294 N N 0.775 119.496 118.700 0.035 0.000 2.610 294 N HA 0.122 4.862 4.740 0.001 0.000 0.307 294 N C -2.320 173.322 175.510 0.219 0.000 1.813 294 N CA -1.063 52.052 53.050 0.107 0.000 0.901 294 N CB 1.388 39.940 38.487 0.108 0.000 1.354 294 N HN -0.036 nan 8.380 nan 0.000 0.491 295 P HA -0.116 nan 4.420 nan 0.000 0.213 295 P C 1.481 178.936 177.300 0.259 0.000 1.170 295 P CA 1.373 64.586 63.100 0.189 0.000 0.898 295 P CB 0.332 32.080 31.700 0.079 0.000 0.787 296 A N -0.915 122.005 122.820 0.166 0.000 1.892 296 A HA -0.245 4.075 4.320 0.001 0.000 0.218 296 A C 2.229 180.001 177.584 0.312 0.000 1.188 296 A CA 1.964 54.100 52.037 0.164 0.000 0.631 296 A CB -1.947 17.090 19.000 0.062 0.000 0.822 296 A HN 0.181 nan 8.150 nan 0.000 0.447 297 F N -0.109 119.954 119.950 0.190 0.000 2.051 297 F HA -0.201 4.326 4.527 0.001 0.000 0.296 297 F C 2.251 178.281 175.800 0.382 0.000 1.122 297 F CA 2.488 60.650 58.000 0.270 0.000 1.201 297 F CB -0.724 38.383 39.000 0.179 0.000 0.978 297 F HN 0.485 nan 8.300 nan 0.000 0.472 298 H N -0.639 118.692 119.070 0.435 0.000 2.321 298 H HA -0.306 4.251 4.556 0.001 0.000 0.295 298 H C 2.094 177.522 175.328 0.167 0.000 1.102 298 H CA 2.606 58.822 56.048 0.281 0.000 1.266 298 H CB -0.912 29.005 29.762 0.259 0.000 1.363 298 H HN 0.404 nan 8.280 nan 0.000 0.492 299 F N -0.476 119.519 119.950 0.075 0.000 2.026 299 F HA -0.239 4.288 4.527 0.001 0.000 0.296 299 F C 2.385 178.175 175.800 -0.017 0.000 1.133 299 F CA 2.140 60.140 58.000 -0.000 0.000 1.188 299 F CB -1.014 38.031 39.000 0.074 0.000 0.968 299 F HN 0.381 nan 8.300 nan 0.000 0.476 300 W N 1.399 122.783 121.300 0.139 0.000 2.304 300 W HA -0.178 4.482 4.660 0.001 0.000 0.315 300 W C 2.352 178.749 176.519 -0.204 0.000 1.233 300 W CA 2.637 59.992 57.345 0.017 0.000 1.261 300 W CB -1.101 28.375 29.460 0.028 0.000 1.150 300 W HN 0.131 nan 8.180 nan 0.000 0.494 301 G N -0.581 108.010 108.800 -0.348 0.000 2.418 301 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 301 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 301 G C 1.340 175.933 174.900 -0.512 0.000 1.158 301 G CA 1.264 45.972 45.100 -0.653 0.000 0.771 301 G HN 0.374 nan 8.290 nan 0.000 0.545 302 Q N -0.618 118.910 119.800 -0.452 0.000 2.096 302 Q HA 0.113 4.453 4.340 0.001 0.000 0.197 302 Q C 2.386 178.146 176.000 -0.399 0.000 0.964 302 Q CA 0.675 56.237 55.803 -0.401 0.000 0.838 302 Q CB -0.360 28.102 28.738 -0.461 0.000 0.906 302 Q HN 0.409 nan 8.270 nan 0.000 0.444 303 L N -0.160 120.762 121.223 -0.503 0.000 1.989 303 L HA -0.210 4.130 4.340 0.001 0.000 0.211 303 L C 1.992 178.671 176.870 -0.318 0.000 1.071 303 L CA 2.316 56.910 54.840 -0.410 0.000 0.749 303 L CB -1.156 40.619 42.059 -0.473 0.000 0.890 303 L HN 0.199 nan 8.230 nan 0.000 0.431 304 T N 0.081 114.375 114.554 -0.435 0.000 2.665 304 T HA -0.250 4.101 4.350 0.001 0.000 0.268 304 T C 1.870 176.321 174.700 -0.414 0.000 1.035 304 T CA 1.706 63.521 62.100 -0.475 0.000 1.151 304 T CB -0.662 67.753 68.868 -0.754 0.000 0.862 304 T HN 0.589 nan 8.240 nan 0.000 0.438 305 A N 0.757 123.341 122.820 -0.394 0.000 1.972 305 A HA 0.001 4.321 4.320 0.001 0.000 0.219 305 A C 2.229 179.673 177.584 -0.233 0.000 1.169 305 A CA 1.280 53.136 52.037 -0.302 0.000 0.635 305 A CB -0.683 18.173 19.000 -0.240 0.000 0.810 305 A HN 0.447 nan 8.150 nan 0.000 0.446 306 L N -0.787 120.307 121.223 -0.216 0.000 2.027 306 L HA -0.075 4.265 4.340 0.001 0.000 0.206 306 L C 2.013 178.787 176.870 -0.159 0.000 1.074 306 L CA 1.465 56.208 54.840 -0.161 0.000 0.745 306 L CB -0.398 41.584 42.059 -0.130 0.000 0.898 306 L HN 0.226 nan 8.230 nan 0.000 0.433 307 L N -0.538 120.584 121.223 -0.169 0.000 2.187 307 L HA -0.177 4.163 4.340 0.001 0.000 0.213 307 L C 2.051 178.817 176.870 -0.172 0.000 1.100 307 L CA 1.331 56.067 54.840 -0.173 0.000 0.765 307 L CB -1.280 40.694 42.059 -0.142 0.000 0.904 307 L HN 0.319 nan 8.230 nan 0.000 0.437 308 L N -1.273 119.837 121.223 -0.189 0.000 2.611 308 L HA 0.082 4.422 4.340 0.001 0.000 0.229 308 L C 0.877 177.650 176.870 -0.162 0.000 1.137 308 L CA 0.424 55.157 54.840 -0.177 0.000 0.901 308 L CB -0.566 41.345 42.059 -0.247 0.000 1.098 308 L HN 0.247 nan 8.230 nan 0.000 0.456 309 R N -1.956 118.449 120.500 -0.159 0.000 3.586 309 R HA -0.123 4.218 4.340 0.001 0.000 0.454 309 R C 0.541 176.764 176.300 -0.128 0.000 1.008 309 R CA 0.748 56.766 56.100 -0.137 0.000 1.075 309 R CB -2.383 27.842 30.300 -0.124 0.000 1.789 309 R HN 0.221 nan 8.270 nan 0.000 0.504 310 S N -0.270 115.346 115.700 -0.140 0.000 2.560 310 S HA 0.151 4.621 4.470 0.001 0.000 0.284 310 S C 1.700 176.234 174.600 -0.109 0.000 1.327 310 S CA 0.549 58.669 58.200 -0.134 0.000 1.055 310 S CB 0.820 63.935 63.200 -0.142 0.000 0.868 310 S HN 0.364 nan 8.310 nan 0.000 0.506 311 T N 3.443 117.936 114.554 -0.102 0.000 2.953 311 T HA 0.078 4.428 4.350 0.001 0.000 0.247 311 T C 1.809 176.469 174.700 -0.066 0.000 1.029 311 T CA 0.154 62.207 62.100 -0.078 0.000 1.144 311 T CB -0.348 68.478 68.868 -0.070 0.000 0.870 311 T HN 0.661 nan 8.240 nan 0.000 0.446 312 R N 1.712 122.166 120.500 -0.077 0.000 2.159 312 R HA -0.157 4.184 4.340 0.001 0.000 0.252 312 R C 2.666 178.948 176.300 -0.030 0.000 1.144 312 R CA 1.842 57.913 56.100 -0.049 0.000 0.961 312 R CB -0.755 29.505 30.300 -0.067 0.000 0.877 312 R HN 0.562 nan 8.270 nan 0.000 0.444 313 A N 1.251 124.036 122.820 -0.057 0.000 2.169 313 A HA -0.091 4.229 4.320 0.001 0.000 0.212 313 A C 1.873 179.420 177.584 -0.062 0.000 1.153 313 A CA 0.748 52.743 52.037 -0.069 0.000 0.756 313 A CB -0.299 18.630 19.000 -0.118 0.000 0.813 313 A HN 0.425 nan 8.150 nan 0.000 0.471 314 R N -0.905 119.567 120.500 -0.048 0.000 2.328 314 R HA 0.059 4.400 4.340 0.001 0.000 0.207 314 R C 0.272 176.567 176.300 -0.008 0.000 1.056 314 R CA 1.429 57.510 56.100 -0.032 0.000 1.016 314 R CB -0.249 30.033 30.300 -0.031 0.000 0.872 314 R HN 0.242 nan 8.270 nan 0.000 0.471 315 N N 0.214 118.914 118.700 0.000 0.000 2.170 315 N HA 0.226 4.967 4.740 0.001 0.000 0.222 315 N C -0.517 175.021 175.510 0.046 0.000 1.218 315 N CA 0.201 53.265 53.050 0.023 0.000 0.889 315 N CB 1.363 39.864 38.487 0.022 0.000 1.083 315 N HN 0.313 nan 8.380 nan 0.000 0.520 316 A N 0.850 123.696 122.820 0.043 0.000 2.448 316 A HA 0.268 4.589 4.320 0.001 0.000 0.239 316 A C 0.633 178.298 177.584 0.134 0.000 1.080 316 A CA -0.019 52.079 52.037 0.102 0.000 0.779 316 A CB 0.531 19.553 19.000 0.038 0.000 1.026 316 A HN 0.114 nan 8.150 nan 0.000 0.499 317 R N 0.408 121.043 120.500 0.225 0.000 2.459 317 R HA 0.205 4.546 4.340 0.001 0.000 0.281 317 R C -0.118 176.327 176.300 0.242 0.000 1.050 317 R CA -0.330 55.882 56.100 0.186 0.000 1.055 317 R CB 0.903 31.286 30.300 0.138 0.000 1.045 317 R HN 0.844 nan 8.270 nan 0.000 0.495 318 Q N 4.126 124.049 119.800 0.205 0.000 2.406 318 Q HA 0.229 4.569 4.340 0.001 0.000 0.242 318 Q C -2.212 173.957 176.000 0.282 0.000 1.036 318 Q CA -1.885 54.085 55.803 0.277 0.000 0.904 318 Q CB 0.895 29.764 28.738 0.219 0.000 1.244 318 Q HN 0.222 nan 8.270 nan 0.000 0.478 319 P HA -0.014 nan 4.420 nan 0.000 0.269 319 P C -0.924 176.494 177.300 0.197 0.000 1.211 319 P CA 0.116 63.343 63.100 0.212 0.000 0.781 319 P CB 0.629 32.451 31.700 0.203 0.000 0.877 320 D N 0.432 120.902 120.400 0.118 0.000 2.387 320 D HA 0.146 4.787 4.640 0.001 0.000 0.255 320 D C -0.027 176.258 176.300 -0.025 0.000 1.081 320 D CA 0.005 54.066 54.000 0.102 0.000 0.994 320 D CB 0.206 41.058 40.800 0.086 0.000 1.127 320 D HN 0.331 nan 8.370 nan 0.000 0.513 321 D N -0.153 120.209 120.400 -0.063 0.000 2.772 321 D HA -0.157 4.483 4.640 0.001 0.000 0.233 321 D C -0.133 176.035 176.300 -0.221 0.000 1.143 321 D CA 0.675 54.603 54.000 -0.119 0.000 0.700 321 D CB -1.316 39.451 40.800 -0.055 0.000 1.076 321 D HN 0.414 nan 8.370 nan 0.000 0.430 322 I N -3.727 116.570 120.570 -0.456 0.000 3.067 322 I HA 0.484 4.655 4.170 0.001 0.000 0.312 322 I C 0.332 176.032 176.117 -0.695 0.000 1.073 322 I CA -1.116 59.880 61.300 -0.507 0.000 1.016 322 I CB 1.954 39.657 38.000 -0.495 0.000 1.227 322 I HN -0.218 nan 8.210 nan 0.000 0.456 323 E N 1.605 121.531 120.200 -0.457 0.000 1.856 323 E HA 0.168 4.518 4.350 0.001 0.000 0.263 323 E C -0.227 176.179 176.600 -0.323 0.000 1.137 323 E CA -0.251 55.958 56.400 -0.319 0.000 1.007 323 E CB 0.067 29.676 29.700 -0.152 0.000 1.117 323 E HN 0.657 nan 8.360 nan 0.000 0.438 324 Y N 1.134 121.294 120.300 -0.232 0.000 2.030 324 Y HA -0.352 4.198 4.550 0.001 0.000 0.274 324 Y C 2.961 178.810 175.900 -0.084 0.000 1.153 324 Y CA 1.894 59.793 58.100 -0.335 0.000 1.115 324 Y CB -0.725 37.587 38.460 -0.246 0.000 0.969 324 Y HN 0.549 nan 8.280 nan 0.000 0.488 325 T N -2.538 112.130 114.554 0.192 0.000 2.624 325 T HA -0.329 4.022 4.350 0.001 0.000 0.268 325 T C 2.123 176.934 174.700 0.185 0.000 1.041 325 T CA 1.992 64.208 62.100 0.194 0.000 1.159 325 T CB -1.133 67.821 68.868 0.144 0.000 0.863 325 T HN 0.380 nan 8.240 nan 0.000 0.434 326 S N 0.743 116.519 115.700 0.127 0.000 2.368 326 S HA -0.026 4.445 4.470 0.001 0.000 0.224 326 S C 2.121 176.821 174.600 0.167 0.000 1.029 326 S CA 0.761 59.039 58.200 0.130 0.000 0.988 326 S CB -0.658 62.587 63.200 0.075 0.000 0.838 326 S HN 0.317 nan 8.310 nan 0.000 0.462 327 L N 1.958 123.261 121.223 0.135 0.000 2.043 327 L HA -0.064 4.277 4.340 0.001 0.000 0.212 327 L C 3.033 180.173 176.870 0.450 0.000 1.075 327 L CA 2.500 57.484 54.840 0.240 0.000 0.752 327 L CB -2.083 40.034 42.059 0.097 0.000 0.891 327 L HN 0.654 nan 8.230 nan 0.000 0.432 328 T N -3.403 111.427 114.554 0.460 0.000 2.896 328 T HA -0.132 4.218 4.350 0.001 0.000 0.263 328 T C 1.881 176.835 174.700 0.423 0.000 1.050 328 T CA 1.605 64.028 62.100 0.538 0.000 1.140 328 T CB -0.165 69.098 68.868 0.658 0.000 0.877 328 T HN 0.262 nan 8.240 nan 0.000 0.457 329 T N 1.926 116.687 114.554 0.344 0.000 2.665 329 T HA -0.044 4.306 4.350 0.001 0.000 0.268 329 T C 2.289 177.131 174.700 0.236 0.000 1.035 329 T CA 1.658 63.932 62.100 0.289 0.000 1.151 329 T CB -0.920 68.102 68.868 0.257 0.000 0.862 329 T HN 0.605 nan 8.240 nan 0.000 0.438 330 A N 1.085 124.066 122.820 0.269 0.000 1.933 330 A HA 0.123 4.444 4.320 0.001 0.000 0.218 330 A C 2.595 180.431 177.584 0.420 0.000 1.175 330 A CA 1.903 54.124 52.037 0.307 0.000 0.628 330 A CB -1.287 17.914 19.000 0.334 0.000 0.814 330 A HN 0.525 nan 8.150 nan 0.000 0.444 331 G N -0.325 108.721 108.800 0.411 0.000 2.414 331 G HA2 -0.180 3.780 3.960 0.001 0.000 0.215 331 G HA3 -0.180 3.780 3.960 0.001 0.000 0.215 331 G C 1.569 176.531 174.900 0.102 0.000 1.188 331 G CA 0.861 46.068 45.100 0.180 0.000 0.783 331 G HN 0.405 nan 8.290 nan 0.000 0.537 332 L N -0.380 120.938 121.223 0.158 0.000 2.010 332 L HA -0.173 4.167 4.340 0.001 0.000 0.219 332 L C 2.829 179.743 176.870 0.074 0.000 1.077 332 L CA 1.703 56.599 54.840 0.092 0.000 0.773 332 L CB -0.290 41.860 42.059 0.152 0.000 0.892 332 L HN 0.297 nan 8.230 nan 0.000 0.436 333 L N -1.171 120.117 121.223 0.108 0.000 2.012 333 L HA -0.309 4.032 4.340 0.001 0.000 0.210 333 L C 2.426 179.278 176.870 -0.029 0.000 1.073 333 L CA 1.814 56.719 54.840 0.108 0.000 0.748 333 L CB -0.873 41.233 42.059 0.078 0.000 0.891 333 L HN 0.298 nan 8.230 nan 0.000 0.431 334 Y N 0.276 120.436 120.300 -0.233 0.000 2.181 334 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 334 Y C 2.396 177.888 175.900 -0.680 0.000 1.146 334 Y CA 1.268 58.932 58.100 -0.727 0.000 1.164 334 Y CB -0.952 37.252 38.460 -0.426 0.000 0.982 334 Y HN 0.285 nan 8.280 nan 0.000 0.515 335 A N -0.964 121.664 122.820 -0.319 0.000 1.930 335 A HA -0.228 4.093 4.320 0.001 0.000 0.217 335 A C 2.281 179.676 177.584 -0.315 0.000 1.175 335 A CA 1.410 53.243 52.037 -0.339 0.000 0.627 335 A CB -1.497 17.407 19.000 -0.159 0.000 0.815 335 A HN 0.636 nan 8.150 nan 0.000 0.443 336 Y N 0.371 120.411 120.300 -0.433 0.000 2.163 336 Y HA -0.074 4.476 4.550 0.001 0.000 0.288 336 Y C 2.678 178.176 175.900 -0.671 0.000 1.136 336 Y CA 1.248 58.979 58.100 -0.614 0.000 1.147 336 Y CB -0.264 38.005 38.460 -0.320 0.000 0.987 336 Y HN 0.352 nan 8.280 nan 0.000 0.509 337 A N -0.279 122.012 122.820 -0.882 0.000 1.849 337 A HA -0.241 4.080 4.320 0.001 0.000 0.217 337 A C 2.253 179.415 177.584 -0.705 0.000 1.202 337 A CA 2.395 53.656 52.037 -1.294 0.000 0.629 337 A CB -1.451 16.521 19.000 -1.714 0.000 0.834 337 A HN 0.320 nan 8.150 nan 0.000 0.447 338 V N -0.047 119.493 119.914 -0.623 0.000 2.469 338 V HA -0.188 3.932 4.120 0.001 0.000 0.251 338 V C 2.665 178.545 176.094 -0.357 0.000 1.064 338 V CA 1.967 64.007 62.300 -0.433 0.000 1.066 338 V CB -1.266 30.257 31.823 -0.501 0.000 0.667 338 V HN 0.677 nan 8.190 nan 0.000 0.461 339 G N -0.476 108.056 108.800 -0.447 0.000 2.511 339 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 339 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 339 G C 1.709 176.401 174.900 -0.346 0.000 1.133 339 G CA 1.120 46.023 45.100 -0.329 0.000 0.792 339 G HN 0.659 nan 8.290 nan 0.000 0.539 340 S N -0.765 114.640 115.700 -0.491 0.000 2.514 340 S HA 0.187 4.657 4.470 0.001 0.000 0.223 340 S C 1.048 175.526 174.600 -0.203 0.000 1.046 340 S CA 0.042 58.017 58.200 -0.375 0.000 0.914 340 S CB 0.337 63.179 63.200 -0.596 0.000 0.807 340 S HN -0.001 nan 8.310 nan 0.000 0.497 341 S N 2.972 118.569 115.700 -0.172 0.000 2.955 341 S HA 0.704 5.174 4.470 0.001 0.000 0.294 341 S C 0.226 174.783 174.600 -0.071 0.000 1.198 341 S CA -0.517 57.639 58.200 -0.073 0.000 1.008 341 S CB 0.350 63.557 63.200 0.012 0.000 1.279 341 S HN 0.718 nan 8.310 nan 0.000 0.508 342 A N 2.700 125.483 122.820 -0.062 0.000 2.511 342 A HA 0.137 4.457 4.320 0.001 0.000 0.242 342 A C 1.204 178.768 177.584 -0.032 0.000 1.069 342 A CA -0.405 51.602 52.037 -0.050 0.000 0.763 342 A CB 0.156 19.132 19.000 -0.039 0.000 1.001 342 A HN 0.705 nan 8.150 nan 0.000 0.498 343 D N 1.218 121.598 120.400 -0.033 0.000 2.127 343 D HA -0.156 4.484 4.640 0.001 0.000 0.190 343 D C 0.608 176.901 176.300 -0.013 0.000 1.000 343 D CA 0.939 54.927 54.000 -0.019 0.000 0.839 343 D CB -0.358 40.429 40.800 -0.022 0.000 0.955 343 D HN 0.457 nan 8.370 nan 0.000 0.446 344 L N 0.266 121.480 121.223 -0.016 0.000 3.325 344 L HA -0.198 4.142 4.340 0.001 0.000 0.562 344 L C -0.435 176.433 176.870 -0.005 0.000 1.004 344 L CA 0.498 55.333 54.840 -0.010 0.000 1.212 344 L CB -1.616 40.437 42.059 -0.010 0.000 1.097 344 L HN 0.285 nan 8.230 nan 0.000 0.613 345 A N 4.900 127.717 122.820 -0.006 0.000 2.465 345 A HA 0.468 4.789 4.320 0.001 0.000 0.292 345 A C -0.090 177.487 177.584 -0.011 0.000 1.041 345 A CA -0.578 51.456 52.037 -0.005 0.000 0.718 345 A CB 1.325 20.320 19.000 -0.009 0.000 1.266 345 A HN 0.624 nan 8.150 nan 0.000 0.403 346 Q N 0.999 120.798 119.800 -0.001 0.000 2.304 346 Q HA 0.046 4.386 4.340 0.001 0.000 0.301 346 Q C 0.147 176.120 176.000 -0.045 0.000 1.063 346 Q CA 0.560 56.362 55.803 -0.003 0.000 0.947 346 Q CB 0.524 29.266 28.738 0.007 0.000 1.201 346 Q HN 0.761 nan 8.270 nan 0.000 0.389 347 Q N 2.861 122.617 119.800 -0.072 0.000 2.477 347 Q HA 0.165 4.505 4.340 0.001 0.000 0.252 347 Q C -0.371 175.338 176.000 -0.485 0.000 0.869 347 Q CA 0.614 56.248 55.803 -0.282 0.000 0.969 347 Q CB 0.704 29.237 28.738 -0.342 0.000 1.144 347 Q HN 0.506 nan 8.270 nan 0.000 0.577 348 F N 0.526 120.475 119.950 -0.003 0.000 2.575 348 F HA 0.530 5.057 4.527 0.001 0.000 0.330 348 F C 0.411 176.205 175.800 -0.010 0.000 1.056 348 F CA -1.026 56.971 58.000 -0.006 0.000 0.964 348 F CB 1.639 40.634 39.000 -0.007 0.000 1.258 348 F HN 0.072 nan 8.300 nan 0.000 0.484 349 C N -1.222 118.186 119.300 0.180 0.000 3.314 349 C HA 0.835 5.296 4.460 0.001 0.000 0.344 349 C C -0.846 174.179 174.990 0.057 0.000 1.461 349 C CA -0.923 58.144 59.018 0.082 0.000 1.249 349 C CB 1.372 29.129 27.740 0.029 0.000 1.632 349 C HN 0.637 nan 8.230 nan 0.000 0.452 350 V N 1.755 121.683 119.914 0.024 0.000 2.666 350 V HA 0.673 4.793 4.120 0.001 0.000 0.306 350 V C 1.279 177.371 176.094 -0.003 0.000 1.156 350 V CA 0.634 62.941 62.300 0.012 0.000 1.274 350 V CB -0.427 31.399 31.823 0.006 0.000 1.536 350 V HN 2.220 nan 8.190 nan 0.000 0.640 351 G N 1.614 110.409 108.800 -0.009 0.000 2.213 351 G HA2 -0.194 3.767 3.960 0.001 0.000 0.236 351 G HA3 -0.194 3.767 3.960 0.001 0.000 0.236 351 G C -0.057 174.814 174.900 -0.048 0.000 0.991 351 G CA 0.165 45.252 45.100 -0.023 0.000 0.629 351 G HN 0.765 nan 8.290 nan 0.000 0.517 352 D N 0.988 121.355 120.400 -0.054 0.000 2.375 352 D HA 0.407 5.047 4.640 0.001 0.000 0.259 352 D C -0.072 176.165 176.300 -0.105 0.000 1.235 352 D CA -0.759 53.190 54.000 -0.086 0.000 0.924 352 D CB -0.097 40.665 40.800 -0.064 0.000 1.143 352 D HN 0.156 nan 8.370 nan 0.000 0.529 353 N N 1.329 119.924 118.700 -0.174 0.000 2.381 353 N HA 0.131 4.871 4.740 0.001 0.000 0.254 353 N C 0.061 175.457 175.510 -0.189 0.000 1.264 353 N CA -0.343 52.604 53.050 -0.172 0.000 0.942 353 N CB 1.084 39.444 38.487 -0.210 0.000 1.190 353 N HN 0.386 nan 8.380 nan 0.000 0.495 354 K N 1.284 121.628 120.400 -0.094 0.000 2.293 354 K HA 0.163 4.483 4.320 0.001 0.000 0.267 354 K C -1.228 175.412 176.600 0.066 0.000 1.010 354 K CA -0.395 55.867 56.287 -0.042 0.000 0.875 354 K CB 0.153 32.655 32.500 0.003 0.000 1.106 354 K HN 0.380 nan 8.250 nan 0.000 0.450 355 Y N 2.867 123.164 120.300 -0.004 0.000 2.486 355 Y HA -0.023 4.527 4.550 0.001 0.000 0.348 355 Y C 2.018 177.914 175.900 -0.005 0.000 1.000 355 Y CA -0.261 57.835 58.100 -0.005 0.000 1.253 355 Y CB 1.179 39.636 38.460 -0.004 0.000 1.140 355 Y HN 0.746 nan 8.280 nan 0.000 0.526 356 T N 2.760 117.410 114.554 0.159 0.000 2.760 356 T HA -0.106 4.244 4.350 0.001 0.000 0.269 356 T C -1.148 173.586 174.700 0.056 0.000 1.047 356 T CA 0.005 62.151 62.100 0.076 0.000 1.139 356 T CB -1.083 67.811 68.868 0.042 0.000 0.855 356 T HN 0.326 nan 8.240 nan 0.000 0.471 357 P HA 0.110 nan 4.420 nan 0.000 0.268 357 P C -0.246 177.077 177.300 0.038 0.000 1.171 357 P CA 0.673 63.792 63.100 0.033 0.000 0.761 357 P CB 0.207 31.929 31.700 0.036 0.000 0.786 366 T N 0.861 115.445 114.554 0.050 0.000 3.053 366 T HA 0.196 4.546 4.350 0.001 0.000 0.223 366 T C 1.321 176.101 174.700 0.135 0.000 1.015 366 T CA 1.195 63.336 62.100 0.070 0.000 1.655 366 T CB -0.981 67.916 68.868 0.048 0.000 1.279 366 T HN 0.405 nan 8.240 nan 0.000 0.431 367 N N 2.382 121.168 118.700 0.143 0.000 2.515 367 N HA 0.346 5.087 4.740 0.001 0.000 0.191 367 N C 0.152 175.863 175.510 0.335 0.000 1.182 367 N CA 0.202 53.405 53.050 0.255 0.000 0.879 367 N CB -0.539 38.045 38.487 0.161 0.000 0.984 367 N HN 0.723 nan 8.380 nan 0.000 0.453 368 A N 1.628 124.551 122.820 0.172 0.000 2.409 368 A HA 0.390 4.710 4.320 0.001 0.000 0.267 368 A C -2.115 175.410 177.584 -0.098 0.000 1.127 368 A CA -0.979 51.093 52.037 0.058 0.000 0.795 368 A CB 0.132 19.134 19.000 0.003 0.000 1.061 368 A HN 0.012 nan 8.150 nan 0.000 0.502 369 P HA 0.390 nan 4.420 nan 0.000 0.276 369 P C -2.546 174.188 177.300 -0.943 0.000 1.244 369 P CA -1.434 60.909 63.100 -1.261 0.000 0.801 369 P CB -0.348 30.464 31.700 -1.479 0.000 1.006 370 P HA -0.062 nan 4.420 nan 0.000 0.269 370 P C 0.682 177.702 177.300 -0.468 0.000 1.200 370 P CA 0.393 62.998 63.100 -0.826 0.000 0.779 370 P CB 0.338 31.276 31.700 -1.270 0.000 0.841 371 Q N 0.637 120.304 119.800 -0.221 0.000 2.008 371 Q HA 0.075 4.415 4.340 0.001 0.000 0.196 371 Q C 1.608 177.627 176.000 0.032 0.000 0.973 371 Q CA 1.785 57.538 55.803 -0.083 0.000 0.826 371 Q CB -0.954 27.753 28.738 -0.053 0.000 0.894 371 Q HN 0.641 nan 8.270 nan 0.000 0.439 372 G N 0.066 108.926 108.800 0.101 0.000 3.022 372 G HA2 0.327 4.287 3.960 0.001 0.000 0.157 372 G HA3 0.327 4.287 3.960 0.001 0.000 0.157 372 G C -0.456 174.692 174.900 0.413 0.000 1.468 372 G CA -0.692 44.522 45.100 0.190 0.000 1.058 372 G HN 0.105 nan 8.290 nan 0.000 0.581 373 R N 0.297 121.020 120.500 0.371 0.000 2.886 373 R HA 0.280 4.621 4.340 0.001 0.000 0.306 373 R C -1.427 175.215 176.300 0.570 0.000 1.300 373 R CA -0.222 56.144 56.100 0.443 0.000 1.441 373 R CB 0.665 31.100 30.300 0.226 0.000 1.328 373 R HN 0.448 nan 8.270 nan 0.000 0.629 374 D N -0.353 120.423 120.400 0.626 0.000 2.308 374 D HA 0.141 4.781 4.640 0.001 0.000 0.242 374 D C 1.323 177.797 176.300 0.290 0.000 1.059 374 D CA -0.565 53.663 54.000 0.381 0.000 0.830 374 D CB 1.776 42.704 40.800 0.213 0.000 1.161 374 D HN -0.148 nan 8.370 nan 0.000 0.494 375 V N 3.262 123.031 119.914 -0.241 0.000 2.282 375 V HA -0.252 3.869 4.120 0.001 0.000 0.249 375 V C 2.157 178.114 176.094 -0.228 0.000 1.057 375 V CA 1.635 63.492 62.300 -0.737 0.000 1.032 375 V CB -0.621 30.679 31.823 -0.872 0.000 0.645 375 V HN 0.625 nan 8.190 nan 0.000 0.447 376 V N -0.269 119.588 119.914 -0.095 0.000 2.358 376 V HA -0.231 3.890 4.120 0.001 0.000 0.246 376 V C 2.373 178.501 176.094 0.057 0.000 1.047 376 V CA 1.930 64.218 62.300 -0.021 0.000 1.035 376 V CB -0.844 30.970 31.823 -0.015 0.000 0.658 376 V HN 0.575 nan 8.190 nan 0.000 0.452 377 E N -0.768 119.482 120.200 0.084 0.000 2.077 377 E HA -0.235 4.115 4.350 0.001 0.000 0.193 377 E C 2.051 178.696 176.600 0.075 0.000 0.989 377 E CA 1.833 58.254 56.400 0.034 0.000 0.800 377 E CB -0.205 29.465 29.700 -0.051 0.000 0.746 377 E HN 0.742 nan 8.360 nan 0.000 0.452 378 W N 0.992 122.377 121.300 0.141 0.000 2.441 378 W HA 0.012 4.673 4.660 0.001 0.000 0.302 378 W C 2.168 178.891 176.519 0.340 0.000 1.191 378 W CA 0.226 57.751 57.345 0.299 0.000 1.327 378 W CB -0.547 29.121 29.460 0.348 0.000 1.128 378 W HN -0.002 nan 8.180 nan 0.000 0.522 379 L N 0.118 121.560 121.223 0.364 0.000 2.021 379 L HA -0.255 4.085 4.340 0.001 0.000 0.215 379 L C 2.601 179.651 176.870 0.301 0.000 1.074 379 L CA 1.811 56.811 54.840 0.267 0.000 0.760 379 L CB -1.379 40.732 42.059 0.087 0.000 0.889 379 L HN 0.191 nan 8.230 nan 0.000 0.433 380 G N -1.127 107.805 108.800 0.221 0.000 2.459 380 G HA2 -0.352 3.609 3.960 0.001 0.000 0.217 380 G HA3 -0.352 3.609 3.960 0.001 0.000 0.217 380 G C 1.201 176.225 174.900 0.207 0.000 1.183 380 G CA 0.727 45.925 45.100 0.165 0.000 0.776 380 G HN 0.583 nan 8.290 nan 0.000 0.552 381 W N 0.613 121.961 121.300 0.080 0.000 2.331 381 W HA -0.063 4.597 4.660 0.001 0.000 0.291 381 W C 2.022 178.647 176.519 0.177 0.000 1.214 381 W CA 1.358 58.741 57.345 0.063 0.000 1.228 381 W CB -0.366 29.064 29.460 -0.050 0.000 1.135 381 W HN 0.114 nan 8.180 nan 0.000 0.537 382 F N 1.570 121.584 119.950 0.106 0.000 2.113 382 F HA -0.145 4.382 4.527 0.001 0.000 0.297 382 F C 2.461 178.171 175.800 -0.149 0.000 1.103 382 F CA 2.296 60.246 58.000 -0.083 0.000 1.248 382 F CB -0.806 38.319 39.000 0.208 0.000 0.999 382 F HN -0.203 nan 8.300 nan 0.000 0.475 383 E N 0.492 120.704 120.200 0.019 0.000 2.055 383 E HA -0.305 4.045 4.350 0.001 0.000 0.209 383 E C 1.958 178.429 176.600 -0.215 0.000 1.036 383 E CA 1.962 58.309 56.400 -0.089 0.000 0.849 383 E CB -0.842 28.859 29.700 0.001 0.000 0.767 383 E HN 0.427 nan 8.360 nan 0.000 0.461 384 D N 0.480 120.760 120.400 -0.201 0.000 2.191 384 D HA -0.175 4.466 4.640 0.001 0.000 0.195 384 D C 1.557 177.646 176.300 -0.352 0.000 1.003 384 D CA 1.074 54.931 54.000 -0.238 0.000 0.867 384 D CB -0.156 40.514 40.800 -0.218 0.000 0.926 384 D HN 0.167 nan 8.370 nan 0.000 0.450 385 Q N 0.292 119.757 119.800 -0.559 0.000 2.329 385 Q HA 0.038 4.379 4.340 0.001 0.000 0.208 385 Q C -0.096 175.613 176.000 -0.485 0.000 0.934 385 Q CA -0.156 55.294 55.803 -0.589 0.000 0.951 385 Q CB -0.371 27.845 28.738 -0.870 0.000 1.017 385 Q HN 0.194 nan 8.270 nan 0.000 0.490 386 N N 1.146 119.615 118.700 -0.386 0.000 2.735 386 N HA -0.212 4.528 4.740 0.001 0.000 0.248 386 N C -0.808 174.464 175.510 -0.396 0.000 1.083 386 N CA 0.710 53.581 53.050 -0.298 0.000 0.703 386 N CB -0.866 37.499 38.487 -0.203 0.000 1.005 386 N HN 0.326 nan 8.380 nan 0.000 0.550 387 R N -2.080 118.018 120.500 -0.670 0.000 3.569 387 R HA -0.258 4.082 4.340 0.001 0.000 0.260 387 R C -0.644 175.306 176.300 -0.584 0.000 1.078 387 R CA 1.111 56.680 56.100 -0.886 0.000 0.716 387 R CB -1.215 28.985 30.300 -0.166 0.000 1.088 387 R HN 0.366 nan 8.270 nan 0.000 0.473 388 K N 0.863 120.921 120.400 -0.570 0.000 2.426 388 K HA 0.302 4.622 4.320 0.001 0.000 0.254 388 K C -2.354 174.188 176.600 -0.096 0.000 0.936 388 K CA -2.029 54.159 56.287 -0.165 0.000 0.801 388 K CB 2.323 34.766 32.500 -0.095 0.000 1.139 388 K HN -0.175 nan 8.250 nan 0.000 0.424 389 P HA -0.105 nan 4.420 nan 0.000 0.259 389 P C 0.147 177.502 177.300 0.091 0.000 1.163 389 P CA 0.309 63.550 63.100 0.236 0.000 0.760 389 P CB 0.033 31.882 31.700 0.248 0.000 0.762 390 T N 1.333 115.935 114.554 0.081 0.000 2.788 390 T HA 0.208 4.558 4.350 0.001 0.000 0.287 390 T C -1.670 173.062 174.700 0.053 0.000 1.007 390 T CA -1.525 60.607 62.100 0.054 0.000 1.005 390 T CB -0.038 68.902 68.868 0.121 0.000 1.012 390 T HN 0.140 nan 8.240 nan 0.000 0.530 391 P HA -0.043 nan 4.420 nan 0.000 0.218 391 P C 1.139 178.476 177.300 0.061 0.000 1.149 391 P CA 0.845 63.981 63.100 0.059 0.000 0.817 391 P CB 0.000 31.736 31.700 0.060 0.000 0.785 392 D N -0.875 119.569 120.400 0.074 0.000 2.084 392 D HA -0.146 4.494 4.640 0.001 0.000 0.194 392 D C 1.893 178.194 176.300 0.001 0.000 0.990 392 D CA 1.335 55.393 54.000 0.096 0.000 0.826 392 D CB -0.595 40.322 40.800 0.195 0.000 0.971 392 D HN 0.013 nan 8.370 nan 0.000 0.453 393 M N -0.747 118.679 119.600 -0.289 0.000 2.088 393 M HA -0.239 4.242 4.480 0.001 0.000 0.256 393 M C 2.360 178.615 176.300 -0.075 0.000 1.071 393 M CA 1.422 56.449 55.300 -0.455 0.000 1.097 393 M CB -0.569 31.776 32.600 -0.425 0.000 1.315 393 M HN 0.065 nan 8.290 nan 0.000 0.406 394 M N 0.472 120.066 119.600 -0.010 0.000 2.106 394 M HA -0.218 4.262 4.480 0.001 0.000 0.259 394 M C 2.187 178.512 176.300 0.043 0.000 1.068 394 M CA 1.932 57.261 55.300 0.049 0.000 1.100 394 M CB -0.529 32.128 32.600 0.095 0.000 1.351 394 M HN 0.172 nan 8.290 nan 0.000 0.404 395 Q N -1.429 118.410 119.800 0.065 0.000 2.079 395 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 395 Q C 1.986 178.030 176.000 0.074 0.000 0.974 395 Q CA 1.863 57.709 55.803 0.072 0.000 0.840 395 Q CB -0.637 28.158 28.738 0.095 0.000 0.898 395 Q HN 0.677 nan 8.270 nan 0.000 0.430 396 Y N -0.180 120.115 120.300 -0.007 0.000 2.128 396 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 396 Y C 1.997 177.834 175.900 -0.106 0.000 1.154 396 Y CA 1.909 60.010 58.100 0.001 0.000 1.149 396 Y CB -0.385 38.150 38.460 0.125 0.000 0.976 396 Y HN 0.204 nan 8.280 nan 0.000 0.505 397 A N 0.235 122.960 122.820 -0.158 0.000 1.877 397 A HA -0.234 4.087 4.320 0.001 0.000 0.216 397 A C 2.267 179.685 177.584 -0.277 0.000 1.186 397 A CA 1.963 53.721 52.037 -0.466 0.000 0.620 397 A CB -0.784 17.554 19.000 -1.103 0.000 0.822 397 A HN 0.522 nan 8.150 nan 0.000 0.443 398 K N -0.393 119.940 120.400 -0.111 0.000 2.009 398 K HA -0.151 4.170 4.320 0.001 0.000 0.210 398 K C 2.102 178.658 176.600 -0.074 0.000 1.049 398 K CA 1.507 57.783 56.287 -0.019 0.000 0.929 398 K CB -0.200 32.314 32.500 0.022 0.000 0.714 398 K HN 0.409 nan 8.250 nan 0.000 0.440 399 R N -0.392 120.036 120.500 -0.120 0.000 2.328 399 R HA -0.058 4.283 4.340 0.001 0.000 0.207 399 R C 1.829 178.008 176.300 -0.202 0.000 1.056 399 R CA 0.715 56.733 56.100 -0.138 0.000 1.016 399 R CB 0.016 30.239 30.300 -0.128 0.000 0.872 399 R HN 0.226 nan 8.270 nan 0.000 0.471 400 A N 0.345 123.007 122.820 -0.263 0.000 2.115 400 A HA 0.013 4.334 4.320 0.001 0.000 0.211 400 A C 1.997 179.492 177.584 -0.148 0.000 1.169 400 A CA 0.534 52.410 52.037 -0.268 0.000 0.787 400 A CB 0.308 19.073 19.000 -0.390 0.000 0.858 400 A HN 0.183 nan 8.150 nan 0.000 0.474 401 V N -2.405 117.454 119.914 -0.090 0.000 3.151 401 V HA 0.249 4.370 4.120 0.001 0.000 0.241 401 V C 1.310 177.392 176.094 -0.019 0.000 1.173 401 V CA 0.382 62.668 62.300 -0.024 0.000 1.154 401 V CB -1.296 30.564 31.823 0.062 0.000 0.898 401 V HN 0.543 nan 8.190 nan 0.000 0.473 402 M N 2.107 121.695 119.600 -0.020 0.000 2.228 402 M HA 0.261 4.742 4.480 0.001 0.000 0.303 402 M C 1.212 177.494 176.300 -0.031 0.000 1.099 402 M CA 1.329 56.618 55.300 -0.019 0.000 1.171 402 M CB 0.332 32.921 32.600 -0.017 0.000 1.412 402 M HN 1.087 nan 8.290 nan 0.000 0.447 403 S N -0.209 115.476 115.700 -0.026 0.000 2.981 403 S HA -0.163 4.308 4.470 0.001 0.000 0.274 403 S C -0.336 174.246 174.600 -0.031 0.000 1.297 403 S CA 1.067 59.250 58.200 -0.029 0.000 1.266 403 S CB -2.338 60.840 63.200 -0.036 0.000 1.542 403 S HN 0.763 nan 8.310 nan 0.000 0.674 404 L N 2.452 123.658 121.223 -0.028 0.000 2.290 404 L HA 0.554 4.895 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 -0.123 54.702 54.840 -0.025 0.000 0.815 404 L CB 1.039 43.084 42.059 -0.023 0.000 1.162 404 L HN 0.565 nan 8.230 nan 0.000 0.435 405 Q N 3.094 122.884 119.800 -0.017 0.000 2.451 405 Q HA 0.492 4.833 4.340 0.001 0.000 0.281 405 Q C 0.106 176.101 176.000 -0.009 0.000 1.099 405 Q CA -0.058 55.738 55.803 -0.012 0.000 0.806 405 Q CB 2.310 31.041 28.738 -0.012 0.000 1.419 405 Q HN 0.747 nan 8.270 nan 0.000 0.427 406 G N 1.647 110.444 108.800 -0.005 0.000 2.165 406 G HA2 -0.175 3.785 3.960 0.001 0.000 0.226 406 G HA3 -0.175 3.785 3.960 0.001 0.000 0.226 406 G C -0.381 174.520 174.900 0.002 0.000 1.035 406 G CA 0.193 45.292 45.100 -0.001 0.000 0.744 406 G HN 0.462 nan 8.290 nan 0.000 0.501 407 L N 0.647 121.872 121.223 0.003 0.000 2.313 407 L HA 0.413 4.753 4.340 0.001 0.000 0.282 407 L C 1.333 178.211 176.870 0.013 0.000 1.092 407 L CA -0.687 54.157 54.840 0.008 0.000 0.831 407 L CB 0.575 42.638 42.059 0.007 0.000 1.159 407 L HN 0.210 nan 8.230 nan 0.000 0.442 408 R N 2.192 122.704 120.500 0.019 0.000 2.594 408 R HA 0.149 4.490 4.340 0.001 0.000 0.272 408 R C 0.073 176.391 176.300 0.030 0.000 1.074 408 R CA -0.539 55.575 56.100 0.023 0.000 1.105 408 R CB 0.584 30.900 30.300 0.027 0.000 1.008 408 R HN 0.605 nan 8.270 nan 0.000 0.472 409 E N 2.093 122.310 120.200 0.029 0.000 2.349 409 E HA 0.061 4.412 4.350 0.001 0.000 0.262 409 E C -0.281 176.347 176.600 0.047 0.000 1.088 409 E CA -0.847 55.574 56.400 0.034 0.000 0.899 409 E CB 0.748 30.464 29.700 0.026 0.000 1.044 409 E HN 0.301 nan 8.360 nan 0.000 0.420 410 K N -0.769 119.666 120.400 0.058 0.000 3.500 410 K HA -0.147 4.173 4.320 0.001 0.000 0.313 410 K C -0.154 176.500 176.600 0.090 0.000 1.338 410 K CA 1.516 57.848 56.287 0.075 0.000 0.963 410 K CB -2.455 30.086 32.500 0.068 0.000 1.267 410 K HN 0.961 nan 8.250 nan 0.000 0.448 411 T N -1.624 112.978 114.554 0.081 0.000 2.918 411 T HA 0.583 4.933 4.350 0.001 0.000 0.283 411 T C 1.745 176.501 174.700 0.095 0.000 1.001 411 T CA -0.382 61.765 62.100 0.079 0.000 1.041 411 T CB 1.520 70.421 68.868 0.054 0.000 1.028 411 T HN 0.242 nan 8.240 nan 0.000 0.511 412 I N -0.860 119.746 120.570 0.061 0.000 3.428 412 I HA 0.279 4.449 4.170 0.001 0.000 0.286 412 I C 1.836 177.988 176.117 0.059 0.000 1.287 412 I CA 0.405 61.728 61.300 0.039 0.000 1.396 412 I CB -0.819 37.079 38.000 -0.170 0.000 1.062 412 I HN 0.746 nan 8.210 nan 0.000 0.471 413 G N 2.067 110.888 108.800 0.034 0.000 2.453 413 G HA2 -0.295 3.666 3.960 0.001 0.000 0.215 413 G HA3 -0.295 3.666 3.960 0.001 0.000 0.215 413 G C 1.677 176.608 174.900 0.052 0.000 1.201 413 G CA 1.006 46.123 45.100 0.029 0.000 0.784 413 G HN 0.447 nan 8.290 nan 0.000 0.545 414 K N -0.722 119.712 120.400 0.057 0.000 2.147 414 K HA -0.122 4.199 4.320 0.001 0.000 0.205 414 K C 2.142 178.769 176.600 0.044 0.000 1.049 414 K CA 1.089 57.400 56.287 0.040 0.000 0.936 414 K CB -0.362 32.160 32.500 0.036 0.000 0.722 414 K HN 0.397 nan 8.250 nan 0.000 0.446 415 Y N 0.712 121.002 120.300 -0.017 0.000 2.114 415 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 415 Y C 2.020 177.895 175.900 -0.043 0.000 1.143 415 Y CA 1.894 59.977 58.100 -0.028 0.000 1.135 415 Y CB -0.598 37.877 38.460 0.026 0.000 0.980 415 Y HN 0.123 nan 8.280 nan 0.000 0.499 416 A N 0.459 123.356 122.820 0.129 0.000 1.908 416 A HA -0.265 4.055 4.320 0.001 0.000 0.218 416 A C 2.317 179.898 177.584 -0.006 0.000 1.181 416 A CA 2.135 54.228 52.037 0.094 0.000 0.627 416 A CB -0.839 18.287 19.000 0.211 0.000 0.818 416 A HN 0.575 nan 8.150 nan 0.000 0.445 417 K N -0.265 120.124 120.400 -0.017 0.000 2.155 417 K HA -0.071 4.249 4.320 0.001 0.000 0.203 417 K C 2.070 178.615 176.600 -0.090 0.000 1.052 417 K CA 1.355 57.632 56.287 -0.016 0.000 0.948 417 K CB -0.105 32.389 32.500 -0.010 0.000 0.728 417 K HN 0.472 nan 8.250 nan 0.000 0.448 418 S N 0.845 116.438 115.700 -0.178 0.000 2.383 418 S HA -0.135 4.336 4.470 0.001 0.000 0.227 418 S C 1.694 176.102 174.600 -0.321 0.000 1.026 418 S CA 1.334 59.402 58.200 -0.219 0.000 0.981 418 S CB -0.152 62.906 63.200 -0.238 0.000 0.818 418 S HN 0.365 nan 8.310 nan 0.000 0.472 419 E N 0.563 120.433 120.200 -0.550 0.000 2.107 419 E HA 0.038 4.389 4.350 0.001 0.000 0.191 419 E C 1.209 177.438 176.600 -0.619 0.000 0.982 419 E CA 1.155 57.099 56.400 -0.761 0.000 0.809 419 E CB -0.084 28.848 29.700 -1.280 0.000 0.756 419 E HN 0.631 nan 8.360 nan 0.000 0.459 420 F N -1.054 118.837 119.950 -0.098 0.000 2.592 420 F HA 0.215 4.742 4.527 0.001 0.000 0.280 420 F C 0.596 176.371 175.800 -0.042 0.000 1.083 420 F CA -0.337 57.634 58.000 -0.048 0.000 1.365 420 F CB 0.548 39.528 39.000 -0.033 0.000 1.100 420 F HN -0.140 nan 8.300 nan 0.000 0.633 421 D N 1.605 122.073 120.400 0.114 0.000 2.500 421 D HA 0.123 4.764 4.640 0.001 0.000 0.219 421 D C 0.012 176.317 176.300 0.009 0.000 1.137 421 D CA -0.148 53.883 54.000 0.052 0.000 0.946 421 D CB 0.310 41.129 40.800 0.031 0.000 1.022 421 D HN -0.274 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.405 120.400 0.009 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 422 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543