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 2gic_1_D 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 XXLTTNAPPQ 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 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 0.952 120.865 119.914 -0.001 0.000 2.244 3 V HA -0.050 4.070 4.120 0.001 0.000 0.244 3 V C 1.181 177.274 176.094 -0.001 0.000 1.042 3 V CA 1.608 63.907 62.300 -0.001 0.000 1.006 3 V CB -0.288 31.534 31.823 -0.001 0.000 0.641 3 V HN 0.591 nan 8.190 nan 0.000 0.446 4 T N 1.854 116.407 114.554 -0.001 0.000 2.753 4 T HA 0.559 4.910 4.350 0.001 0.000 0.297 4 T C -0.472 174.228 174.700 -0.000 0.000 0.981 4 T CA -0.102 61.997 62.100 -0.001 0.000 0.956 4 T CB 1.423 70.290 68.868 -0.001 0.000 0.936 4 T HN 0.042 nan 8.240 nan 0.000 0.463 5 V N 4.740 124.653 119.914 -0.000 0.000 2.547 5 V HA 0.640 4.761 4.120 0.001 0.000 0.299 5 V C -0.049 176.045 176.094 0.000 0.000 1.040 5 V CA -1.010 61.289 62.300 -0.000 0.000 0.913 5 V CB 1.566 33.389 31.823 -0.000 0.000 0.992 5 V HN 0.886 nan 8.190 nan 0.000 0.449 6 K N 2.309 122.709 120.400 0.000 0.000 2.464 6 K HA 0.755 5.076 4.320 0.001 0.000 0.253 6 K C -0.826 175.774 176.600 0.001 0.000 0.933 6 K CA -1.170 55.117 56.287 0.000 0.000 0.801 6 K CB 2.248 34.748 32.500 0.000 0.000 1.271 6 K HN 0.379 nan 8.250 nan 0.000 0.430 7 R N 2.877 123.377 120.500 0.001 0.000 2.404 7 R HA 0.071 4.411 4.340 0.001 0.000 0.315 7 R C 0.987 177.288 176.300 0.001 0.000 1.032 7 R CA -0.172 55.928 56.100 0.001 0.000 0.992 7 R CB -0.173 30.128 30.300 0.001 0.000 0.959 7 R HN 0.948 nan 8.270 nan 0.000 0.428 8 I N 2.864 123.435 120.570 0.001 0.000 2.676 8 I HA -0.032 4.138 4.170 0.001 0.000 0.259 8 I C 1.270 177.388 176.117 0.001 0.000 1.194 8 I CA 0.988 62.289 61.300 0.001 0.000 1.473 8 I CB -0.085 37.916 38.000 0.001 0.000 1.096 8 I HN 0.637 nan 8.210 nan 0.000 0.443 9 I N 2.857 123.427 120.570 0.001 0.000 2.439 9 I HA -0.205 3.966 4.170 0.001 0.000 0.251 9 I C 1.400 177.518 176.117 0.001 0.000 1.139 9 I CA 1.750 63.051 61.300 0.001 0.000 1.438 9 I CB -0.313 37.687 38.000 0.001 0.000 1.085 9 I HN 0.591 nan 8.210 nan 0.000 0.427 10 D N -1.901 118.499 120.400 0.001 0.000 2.513 10 D HA 0.052 4.693 4.640 0.001 0.000 0.222 10 D C 0.202 176.502 176.300 0.000 0.000 1.210 10 D CA -0.032 53.968 54.000 0.001 0.000 0.825 10 D CB -0.541 40.259 40.800 0.001 0.000 1.037 10 D HN 0.239 nan 8.370 nan 0.000 0.506 11 N N 0.282 118.982 118.700 0.000 0.000 2.778 11 N HA -0.158 4.582 4.740 0.001 0.000 0.249 11 N C -0.167 175.343 175.510 0.000 0.000 1.069 11 N CA 1.538 54.588 53.050 0.000 0.000 0.831 11 N CB -2.450 36.037 38.487 0.000 0.000 1.142 11 N HN 0.652 nan 8.380 nan 0.000 0.573 12 T N -2.574 111.980 114.554 0.000 0.000 2.899 12 T HA 0.616 4.966 4.350 0.001 0.000 0.284 12 T C 0.507 175.207 174.700 0.000 0.000 1.004 12 T CA -0.764 61.337 62.100 0.000 0.000 1.043 12 T CB 2.369 71.237 68.868 0.000 0.000 1.013 12 T HN -0.025 nan 8.240 nan 0.000 0.518 13 V N 2.768 122.682 119.914 0.000 0.000 2.383 13 V HA 0.441 4.562 4.120 0.001 0.000 0.275 13 V C 0.185 176.279 176.094 0.000 0.000 1.036 13 V CA -0.916 61.384 62.300 0.000 0.000 0.889 13 V CB 0.738 32.561 31.823 -0.000 0.000 0.985 13 V HN 0.916 nan 8.190 nan 0.000 0.459 14 I N 4.944 125.514 120.570 0.000 0.000 2.437 14 I HA 0.523 4.694 4.170 0.001 0.000 0.298 14 I C -0.606 175.511 176.117 -0.000 0.000 0.984 14 I CA -0.555 60.745 61.300 0.000 0.000 1.214 14 I CB 1.861 39.861 38.000 0.000 0.000 1.365 14 I HN 0.393 nan 8.210 nan 0.000 0.469 15 V N 8.543 128.457 119.914 -0.000 0.000 2.250 15 V HA 0.314 4.434 4.120 0.001 0.000 0.268 15 V C -2.103 173.991 176.094 -0.001 0.000 1.043 15 V CA -1.308 60.992 62.300 -0.001 0.000 0.814 15 V CB 0.481 32.303 31.823 -0.001 0.000 1.072 15 V HN 0.639 nan 8.190 nan 0.000 0.451 16 P HA 0.333 nan 4.420 nan 0.000 0.271 16 P C -0.698 176.600 177.300 -0.002 0.000 1.226 16 P CA -0.016 63.083 63.100 -0.001 0.000 0.765 16 P CB 0.770 32.469 31.700 -0.001 0.000 0.835 17 K N 3.012 123.411 120.400 -0.002 0.000 2.556 17 K HA 0.754 5.074 4.320 0.001 0.000 0.274 17 K C -1.111 175.488 176.600 -0.003 0.000 0.966 17 K CA -1.123 55.162 56.287 -0.003 0.000 0.865 17 K CB 1.754 34.253 32.500 -0.002 0.000 1.444 17 K HN 0.446 nan 8.250 nan 0.000 0.433 18 L N -2.131 119.090 121.223 -0.003 0.000 2.415 18 L HA 0.645 4.985 4.340 0.001 0.000 0.256 18 L C -2.644 174.224 176.870 -0.004 0.000 1.010 18 L CA -2.203 52.635 54.840 -0.004 0.000 0.826 18 L CB 0.828 42.884 42.059 -0.005 0.000 1.405 18 L HN 0.420 nan 8.230 nan 0.000 0.410 19 P HA 0.188 nan 4.420 nan 0.000 0.261 19 P C -0.398 176.900 177.300 -0.004 0.000 1.165 19 P CA 0.242 63.340 63.100 -0.003 0.000 0.759 19 P CB 0.459 32.157 31.700 -0.003 0.000 0.772 20 A N 3.323 126.141 122.820 -0.004 0.000 2.351 20 A HA 0.373 4.693 4.320 0.001 0.000 0.257 20 A C 0.148 177.729 177.584 -0.005 0.000 1.087 20 A CA -0.368 51.666 52.037 -0.005 0.000 0.798 20 A CB 0.244 19.242 19.000 -0.004 0.000 1.033 20 A HN 0.592 nan 8.150 nan 0.000 0.488 21 N N 1.453 120.149 118.700 -0.006 0.000 2.690 21 N HA 0.180 4.921 4.740 0.001 0.000 0.255 21 N C -0.094 175.411 175.510 -0.008 0.000 1.195 21 N CA -0.222 52.824 53.050 -0.007 0.000 0.790 21 N CB 1.632 40.114 38.487 -0.008 0.000 1.216 21 N HN 0.759 nan 8.380 nan 0.000 0.528 22 E N 0.904 121.100 120.200 -0.007 0.000 1.997 22 E HA -0.079 4.271 4.350 0.001 0.000 0.196 22 E C -0.563 176.031 176.600 -0.011 0.000 0.990 22 E CA 0.900 57.296 56.400 -0.007 0.000 0.845 22 E CB 0.005 29.702 29.700 -0.005 0.000 0.795 22 E HN 0.442 nan 8.360 nan 0.000 0.479 23 D N 0.701 121.095 120.400 -0.011 0.000 2.810 23 D HA -0.129 4.511 4.640 0.001 0.000 0.224 23 D C -2.498 173.788 176.300 -0.024 0.000 1.222 23 D CA 0.151 54.142 54.000 -0.015 0.000 0.698 23 D CB -0.557 40.235 40.800 -0.014 0.000 0.961 23 D HN 0.083 nan 8.370 nan 0.000 0.403 24 P HA 0.181 nan 4.420 nan 0.000 0.272 24 P C -0.195 177.070 177.300 -0.058 0.000 1.240 24 P CA -0.746 62.336 63.100 -0.031 0.000 0.791 24 P CB 0.750 32.442 31.700 -0.014 0.000 0.978 25 V N -2.231 117.625 119.914 -0.097 0.000 2.834 25 V HA 0.651 4.771 4.120 0.001 0.000 0.313 25 V C -0.360 175.618 176.094 -0.195 0.000 1.060 25 V CA -0.791 61.399 62.300 -0.184 0.000 0.989 25 V CB 1.361 32.995 31.823 -0.315 0.000 1.041 25 V HN 0.613 nan 8.190 nan 0.000 0.459 26 E N 1.570 121.634 120.200 -0.228 0.000 2.234 26 E HA 0.532 4.883 4.350 0.001 0.000 0.266 26 E C -1.916 174.573 176.600 -0.184 0.000 0.877 26 E CA -0.725 55.597 56.400 -0.130 0.000 0.758 26 E CB 1.740 31.426 29.700 -0.024 0.000 1.170 26 E HN 0.691 nan 8.360 nan 0.000 0.415 27 Y N 2.152 122.466 120.300 0.023 0.000 2.320 27 Y HA 0.170 4.720 4.550 0.001 0.000 0.324 27 Y C -1.206 174.736 175.900 0.071 0.000 1.190 27 Y CA -1.978 56.161 58.100 0.066 0.000 1.215 27 Y CB 0.715 39.222 38.460 0.078 0.000 1.221 27 Y HN 0.486 nan 8.280 nan 0.000 0.486 28 P HA -0.315 nan 4.420 nan 0.000 0.215 28 P C 1.142 178.430 177.300 -0.021 0.000 1.163 28 P CA 2.519 65.650 63.100 0.052 0.000 0.894 28 P CB -0.027 31.733 31.700 0.101 0.000 0.791 29 A N 0.459 123.315 122.820 0.059 0.000 1.883 29 A HA -0.170 4.150 4.320 0.001 0.000 0.217 29 A C 1.377 179.078 177.584 0.194 0.000 1.186 29 A CA 1.833 53.952 52.037 0.136 0.000 0.624 29 A CB -1.454 17.720 19.000 0.289 0.000 0.822 29 A HN 0.126 nan 8.150 nan 0.000 0.444 30 D N -1.850 118.657 120.400 0.179 0.000 2.977 30 D HA 0.196 4.836 4.640 0.001 0.000 0.241 30 D C 0.183 176.555 176.300 0.121 0.000 1.206 30 D CA 0.350 54.433 54.000 0.138 0.000 0.902 30 D CB -0.179 40.709 40.800 0.147 0.000 1.131 30 D HN 0.703 nan 8.370 nan 0.000 0.447 31 Y N -1.365 118.881 120.300 -0.091 0.000 2.589 31 Y HA 0.133 4.684 4.550 0.001 0.000 0.274 31 Y C 0.987 176.678 175.900 -0.349 0.000 1.177 31 Y CA -0.078 57.864 58.100 -0.263 0.000 1.123 31 Y CB -0.054 38.148 38.460 -0.430 0.000 1.330 31 Y HN -0.130 nan 8.280 nan 0.000 0.518 32 F N 1.068 121.016 119.950 -0.003 0.000 2.661 32 F HA 0.182 4.710 4.527 0.001 0.000 0.298 32 F C 2.244 177.998 175.800 -0.077 0.000 1.137 32 F CA 0.924 58.882 58.000 -0.070 0.000 1.454 32 F CB -0.186 38.823 39.000 0.015 0.000 1.103 32 F HN -0.033 nan 8.300 nan 0.000 0.577 33 R N 0.275 120.822 120.500 0.078 0.000 2.316 33 R HA -0.061 4.279 4.340 0.001 0.000 0.202 33 R C 1.197 177.465 176.300 -0.053 0.000 1.029 33 R CA 0.997 57.116 56.100 0.031 0.000 1.018 33 R CB 0.073 30.400 30.300 0.046 0.000 0.888 33 R HN 0.082 nan 8.270 nan 0.000 0.471 34 K N -2.097 118.205 120.400 -0.163 0.000 2.424 34 K HA 0.235 4.556 4.320 0.001 0.000 0.200 34 K C -0.220 176.220 176.600 -0.266 0.000 1.279 34 K CA 0.157 56.315 56.287 -0.215 0.000 0.918 34 K CB 1.159 33.500 32.500 -0.265 0.000 1.287 34 K HN -0.100 nan 8.250 nan 0.000 0.502 35 S N 0.209 115.661 115.700 -0.412 0.000 2.571 35 S HA 0.311 4.781 4.470 0.001 0.000 0.284 35 S C -0.494 173.973 174.600 -0.222 0.000 1.128 35 S CA -0.693 57.298 58.200 -0.347 0.000 0.970 35 S CB 0.778 63.694 63.200 -0.473 0.000 1.039 35 S HN -0.016 nan 8.310 nan 0.000 0.485 36 K N 2.195 122.550 120.400 -0.075 0.000 2.444 36 K HA 0.177 4.497 4.320 0.001 0.000 0.193 36 K C -0.055 176.578 176.600 0.056 0.000 1.024 36 K CA 0.331 56.646 56.287 0.046 0.000 1.077 36 K CB -0.114 32.403 32.500 0.030 0.000 0.833 36 K HN 0.786 nan 8.250 nan 0.000 0.517 37 E N 0.080 120.268 120.200 -0.020 0.000 2.413 37 E HA 0.415 4.765 4.350 0.001 0.000 0.277 37 E C -0.630 175.929 176.600 -0.068 0.000 0.958 37 E CA -1.009 55.368 56.400 -0.038 0.000 0.779 37 E CB 1.078 30.744 29.700 -0.058 0.000 1.278 37 E HN 0.085 nan 8.360 nan 0.000 0.456 38 I N -1.739 118.764 120.570 -0.112 0.000 2.390 38 I HA 0.581 4.752 4.170 0.001 0.000 0.283 38 I C -2.613 173.408 176.117 -0.161 0.000 1.016 38 I CA -2.518 58.705 61.300 -0.128 0.000 1.151 38 I CB 1.269 39.108 38.000 -0.268 0.000 1.293 38 I HN 0.215 nan 8.210 nan 0.000 0.458 39 P HA 0.245 nan 4.420 nan 0.000 0.271 39 P C -1.012 176.050 177.300 -0.397 0.000 1.216 39 P CA -0.284 62.594 63.100 -0.370 0.000 0.776 39 P CB 1.031 32.432 31.700 -0.498 0.000 0.881 40 L N 4.414 125.353 121.223 -0.473 0.000 2.415 40 L HA 0.412 4.752 4.340 0.001 0.000 0.268 40 L C -1.593 175.038 176.870 -0.399 0.000 0.984 40 L CA -0.688 53.964 54.840 -0.313 0.000 0.853 40 L CB 0.403 42.377 42.059 -0.142 0.000 1.215 40 L HN 0.213 nan 8.230 nan 0.000 0.419 41 Y N 6.445 126.699 120.300 -0.077 0.000 2.383 41 Y HA 0.570 5.120 4.550 0.001 0.000 0.344 41 Y C 0.046 175.878 175.900 -0.114 0.000 0.986 41 Y CA -0.619 57.426 58.100 -0.093 0.000 1.175 41 Y CB 0.739 39.168 38.460 -0.053 0.000 1.152 41 Y HN 0.453 nan 8.280 nan 0.000 0.511 42 I N 1.256 121.793 120.570 -0.056 0.000 2.914 42 I HA 0.102 4.272 4.170 0.001 0.000 0.303 42 I C -0.330 175.721 176.117 -0.110 0.000 1.553 42 I CA -0.520 60.723 61.300 -0.095 0.000 0.799 42 I CB 0.605 38.486 38.000 -0.198 0.000 2.056 42 I HN 0.581 nan 8.210 nan 0.000 0.613 43 N N 3.419 122.095 118.700 -0.040 0.000 2.605 43 N HA 0.134 4.875 4.740 0.001 0.000 0.282 43 N C -0.719 174.775 175.510 -0.027 0.000 1.206 43 N CA 0.346 53.372 53.050 -0.040 0.000 1.074 43 N CB 0.417 38.899 38.487 -0.009 0.000 1.434 43 N HN 0.553 nan 8.380 nan 0.000 0.506 44 T N -0.809 113.719 114.554 -0.043 0.000 3.089 44 T HA 0.092 4.442 4.350 0.001 0.000 0.340 44 T C 0.410 175.093 174.700 -0.029 0.000 1.008 44 T CA -0.904 61.181 62.100 -0.024 0.000 1.096 44 T CB 0.805 69.665 68.868 -0.014 0.000 1.024 44 T HN 0.244 nan 8.240 nan 0.000 0.477 45 T N -0.716 113.823 114.554 -0.024 0.000 3.268 45 T HA 0.319 4.669 4.350 0.001 0.000 0.244 45 T C 0.148 174.829 174.700 -0.032 0.000 0.915 45 T CA -0.704 61.383 62.100 -0.022 0.000 0.935 45 T CB -0.278 68.579 68.868 -0.018 0.000 1.110 45 T HN 0.546 nan 8.240 nan 0.000 0.573 46 K N 2.499 122.871 120.400 -0.047 0.000 2.201 46 K HA 0.378 4.699 4.320 0.001 0.000 0.278 46 K C 0.510 177.047 176.600 -0.104 0.000 1.027 46 K CA -0.502 55.735 56.287 -0.082 0.000 0.909 46 K CB 0.749 33.182 32.500 -0.112 0.000 1.062 46 K HN 0.482 nan 8.250 nan 0.000 0.465 47 S N 3.637 119.274 115.700 -0.105 0.000 2.553 47 S HA -0.130 4.340 4.470 0.001 0.000 0.293 47 S C 1.230 175.770 174.600 -0.100 0.000 1.296 47 S CA -0.371 57.775 58.200 -0.091 0.000 1.046 47 S CB 0.484 63.634 63.200 -0.084 0.000 0.810 47 S HN 0.702 nan 8.310 nan 0.000 0.505 48 L N 2.849 124.033 121.223 -0.064 0.000 2.012 48 L HA -0.082 4.259 4.340 0.001 0.000 0.210 48 L C 2.475 179.340 176.870 -0.008 0.000 1.073 48 L CA 2.299 57.119 54.840 -0.034 0.000 0.748 48 L CB -1.166 40.867 42.059 -0.043 0.000 0.891 48 L HN 0.843 nan 8.230 nan 0.000 0.431 49 S N -0.431 115.248 115.700 -0.034 0.000 2.402 49 S HA -0.147 4.323 4.470 0.001 0.000 0.229 49 S C 1.515 176.067 174.600 -0.081 0.000 1.021 49 S CA 1.213 59.394 58.200 -0.032 0.000 0.974 49 S CB -0.438 62.742 63.200 -0.032 0.000 0.800 49 S HN 0.566 nan 8.310 nan 0.000 0.484 50 D N 1.472 121.777 120.400 -0.160 0.000 2.137 50 D HA 0.052 4.692 4.640 0.001 0.000 0.202 50 D C 1.903 177.919 176.300 -0.473 0.000 0.970 50 D CA 0.571 54.382 54.000 -0.314 0.000 0.837 50 D CB -0.365 40.188 40.800 -0.410 0.000 0.981 50 D HN 0.287 nan 8.370 nan 0.000 0.475 51 L N 0.566 121.575 121.223 -0.358 0.000 2.079 51 L HA -0.160 4.180 4.340 0.001 0.000 0.210 51 L C 2.627 179.468 176.870 -0.047 0.000 1.081 51 L CA 0.976 55.695 54.840 -0.201 0.000 0.752 51 L CB -0.285 41.767 42.059 -0.012 0.000 0.896 51 L HN -0.008 nan 8.230 nan 0.000 0.433 52 R N 0.159 120.643 120.500 -0.026 0.000 2.083 52 R HA -0.178 4.162 4.340 0.001 0.000 0.237 52 R C 2.226 178.479 176.300 -0.078 0.000 1.137 52 R CA 1.792 57.817 56.100 -0.125 0.000 0.951 52 R CB -0.523 29.770 30.300 -0.011 0.000 0.851 52 R HN 0.418 nan 8.270 nan 0.000 0.434 53 G N -0.626 108.169 108.800 -0.008 0.000 2.403 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 53 G C 1.021 176.067 174.900 0.244 0.000 1.154 53 G CA 0.382 45.538 45.100 0.092 0.000 0.784 53 G HN 0.272 nan 8.290 nan 0.000 0.538 54 Y N 1.308 121.635 120.300 0.046 0.000 2.069 54 Y HA -0.230 4.321 4.550 0.001 0.000 0.278 54 Y C 3.187 179.171 175.900 0.141 0.000 1.175 54 Y CA 1.283 59.447 58.100 0.106 0.000 1.134 54 Y CB -1.009 37.486 38.460 0.058 0.000 0.965 54 Y HN 0.171 nan 8.280 nan 0.000 0.498 55 V N -2.648 117.413 119.914 0.246 0.000 2.591 55 V HA -0.211 3.910 4.120 0.001 0.000 0.249 55 V C 2.026 178.181 176.094 0.101 0.000 1.053 55 V CA 1.364 63.745 62.300 0.135 0.000 1.068 55 V CB -1.511 30.313 31.823 0.002 0.000 0.689 55 V HN 0.333 nan 8.190 nan 0.000 0.462 56 Y N 1.749 122.034 120.300 -0.025 0.000 2.070 56 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 56 Y C 2.804 178.721 175.900 0.028 0.000 1.148 56 Y CA 2.681 60.769 58.100 -0.019 0.000 1.125 56 Y CB -0.191 38.261 38.460 -0.014 0.000 0.975 56 Y HN 0.263 nan 8.280 nan 0.000 0.492 57 Q N -0.767 119.136 119.800 0.170 0.000 2.230 57 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 57 Q C 2.426 178.438 176.000 0.020 0.000 0.963 57 Q CA 1.026 56.875 55.803 0.077 0.000 0.866 57 Q CB -0.339 28.478 28.738 0.133 0.000 0.931 57 Q HN 0.643 nan 8.270 nan 0.000 0.452 58 G N 0.483 109.310 108.800 0.045 0.000 2.402 58 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 58 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 58 G C 1.308 176.222 174.900 0.023 0.000 1.162 58 G CA 0.443 45.560 45.100 0.030 0.000 0.777 58 G HN 0.207 nan 8.290 nan 0.000 0.539 59 L N -0.130 121.103 121.223 0.017 0.000 2.109 59 L HA 0.037 4.377 4.340 0.001 0.000 0.207 59 L C 2.917 179.746 176.870 -0.069 0.000 1.086 59 L CA 0.637 55.490 54.840 0.021 0.000 0.760 59 L CB -0.202 41.885 42.059 0.046 0.000 0.910 59 L HN 0.032 nan 8.230 nan 0.000 0.437 60 K N -0.384 119.928 120.400 -0.147 0.000 2.089 60 K HA -0.113 4.207 4.320 0.001 0.000 0.210 60 K C 0.741 177.285 176.600 -0.093 0.000 1.048 60 K CA 1.062 57.255 56.287 -0.157 0.000 0.926 60 K CB -0.104 32.303 32.500 -0.156 0.000 0.714 60 K HN 0.230 nan 8.250 nan 0.000 0.448 61 S N -1.829 113.835 115.700 -0.059 0.000 2.596 61 S HA 0.469 4.940 4.470 0.001 0.000 0.305 61 S C -0.743 173.837 174.600 -0.033 0.000 1.086 61 S CA 0.070 58.243 58.200 -0.045 0.000 0.909 61 S CB 0.978 64.156 63.200 -0.038 0.000 1.106 61 S HN 0.644 nan 8.310 nan 0.000 0.450 62 G N 3.506 112.286 108.800 -0.034 0.000 2.293 62 G HA2 0.022 3.983 3.960 0.001 0.000 0.282 62 G HA3 0.022 3.983 3.960 0.001 0.000 0.282 62 G C -1.244 173.635 174.900 -0.034 0.000 1.299 62 G CA -0.801 44.278 45.100 -0.035 0.000 1.018 62 G HN 0.715 nan 8.290 nan 0.000 0.478 63 N N 1.100 119.774 118.700 -0.042 0.000 3.178 63 N HA 0.283 5.024 4.740 0.001 0.000 0.300 63 N C 0.533 176.020 175.510 -0.039 0.000 1.242 63 N CA -0.160 52.863 53.050 -0.044 0.000 1.192 63 N CB 0.500 38.952 38.487 -0.060 0.000 1.463 63 N HN 0.507 nan 8.380 nan 0.000 0.539 64 V N 0.907 120.834 119.914 0.022 0.000 2.475 64 V HA -0.079 4.041 4.120 0.001 0.000 0.292 64 V C 1.050 177.190 176.094 0.078 0.000 1.003 64 V CA -0.066 62.279 62.300 0.075 0.000 1.120 64 V CB 0.509 32.475 31.823 0.237 0.000 0.937 64 V HN 0.354 nan 8.190 nan 0.000 0.476 65 S N 3.770 119.414 115.700 -0.093 0.000 2.531 65 S HA 0.194 4.665 4.470 0.001 0.000 0.279 65 S C 0.972 175.594 174.600 0.035 0.000 1.305 65 S CA -0.607 57.531 58.200 -0.105 0.000 1.058 65 S CB 0.447 63.398 63.200 -0.415 0.000 0.899 65 S HN 0.695 nan 8.310 nan 0.000 0.493 66 I N 5.922 126.538 120.570 0.076 0.000 2.493 66 I HA -0.031 4.139 4.170 0.001 0.000 0.254 66 I C 1.479 177.600 176.117 0.008 0.000 1.160 66 I CA 1.347 62.642 61.300 -0.008 0.000 1.445 66 I CB -0.325 37.729 38.000 0.089 0.000 1.086 66 I HN 0.787 nan 8.210 nan 0.000 0.433 67 I N 0.055 120.671 120.570 0.077 0.000 2.315 67 I HA -0.291 3.879 4.170 0.001 0.000 0.248 67 I C 2.489 178.725 176.117 0.200 0.000 1.117 67 I CA 1.534 62.909 61.300 0.126 0.000 1.404 67 I CB -0.735 37.351 38.000 0.142 0.000 1.071 67 I HN 0.307 nan 8.210 nan 0.000 0.419 68 H N -0.376 118.722 119.070 0.047 0.000 2.293 68 H HA -0.134 4.422 4.556 0.001 0.000 0.300 68 H C 2.394 177.764 175.328 0.069 0.000 1.082 68 H CA 1.895 57.998 56.048 0.092 0.000 1.308 68 H CB -0.132 29.696 29.762 0.110 0.000 1.375 68 H HN 0.310 nan 8.280 nan 0.000 0.495 69 V N -0.414 119.569 119.914 0.115 0.000 2.407 69 V HA -0.212 3.908 4.120 0.001 0.000 0.248 69 V C 1.442 177.569 176.094 0.054 0.000 1.055 69 V CA 2.112 64.416 62.300 0.007 0.000 1.049 69 V CB -0.688 30.949 31.823 -0.310 0.000 0.662 69 V HN 0.370 nan 8.190 nan 0.000 0.455 70 N N 0.973 119.693 118.700 0.033 0.000 2.142 70 N HA -0.123 4.617 4.740 0.001 0.000 0.186 70 N C 2.013 177.543 175.510 0.034 0.000 1.023 70 N CA 1.492 54.569 53.050 0.044 0.000 0.852 70 N CB -0.245 38.268 38.487 0.042 0.000 0.998 70 N HN 0.501 nan 8.380 nan 0.000 0.424 71 S N 0.267 115.999 115.700 0.052 0.000 2.368 71 S HA -0.171 4.299 4.470 0.001 0.000 0.225 71 S C 1.700 176.336 174.600 0.060 0.000 1.030 71 S CA 0.832 59.055 58.200 0.038 0.000 0.999 71 S CB -0.439 62.780 63.200 0.031 0.000 0.844 71 S HN 0.439 nan 8.310 nan 0.000 0.459 72 Y N 2.198 122.486 120.300 -0.021 0.000 2.114 72 Y HA -0.120 4.431 4.550 0.001 0.000 0.284 72 Y C 1.970 177.845 175.900 -0.041 0.000 1.143 72 Y CA 1.333 59.411 58.100 -0.036 0.000 1.135 72 Y CB -0.444 37.999 38.460 -0.029 0.000 0.980 72 Y HN 0.097 nan 8.280 nan 0.000 0.499 73 L N -0.665 120.480 121.223 -0.130 0.000 1.990 73 L HA -0.289 4.052 4.340 0.001 0.000 0.213 73 L C 2.469 179.220 176.870 -0.197 0.000 1.072 73 L CA 2.137 56.851 54.840 -0.210 0.000 0.755 73 L CB -0.993 41.054 42.059 -0.020 0.000 0.889 73 L HN 0.428 nan 8.230 nan 0.000 0.432 74 Y N 0.495 120.611 120.300 -0.307 0.000 2.081 74 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 74 Y C 2.292 177.964 175.900 -0.380 0.000 1.163 74 Y CA 1.863 59.620 58.100 -0.572 0.000 1.135 74 Y CB -0.639 37.388 38.460 -0.722 0.000 0.970 74 Y HN 0.109 nan 8.280 nan 0.000 0.498 75 G N -0.366 108.173 108.800 -0.435 0.000 2.422 75 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 75 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 75 G C 1.675 176.321 174.900 -0.424 0.000 1.146 75 G CA 0.775 45.607 45.100 -0.447 0.000 0.769 75 G HN 0.623 nan 8.290 nan 0.000 0.547 76 A N -0.176 122.327 122.820 -0.528 0.000 2.119 76 A HA 0.383 4.703 4.320 0.001 0.000 0.216 76 A C 1.972 179.401 177.584 -0.259 0.000 1.152 76 A CA 0.561 52.311 52.037 -0.479 0.000 0.708 76 A CB -0.080 18.380 19.000 -0.901 0.000 0.805 76 A HN 0.347 nan 8.150 nan 0.000 0.460 77 L N -1.638 119.454 121.223 -0.218 0.000 2.808 77 L HA 0.198 4.539 4.340 0.001 0.000 0.246 77 L C 1.273 178.108 176.870 -0.058 0.000 1.153 77 L CA -0.038 54.759 54.840 -0.072 0.000 0.956 77 L CB 0.190 42.254 42.059 0.009 0.000 1.270 77 L HN 0.124 nan 8.230 nan 0.000 0.528 78 K N 1.001 121.284 120.400 -0.194 0.000 2.633 78 K HA -0.082 4.238 4.320 0.001 0.000 0.193 78 K C 0.194 176.712 176.600 -0.137 0.000 1.033 78 K CA 0.209 56.361 56.287 -0.224 0.000 0.980 78 K CB -0.269 31.998 32.500 -0.389 0.000 0.800 78 K HN 0.393 nan 8.250 nan 0.000 0.493 79 D N 1.640 121.982 120.400 -0.097 0.000 2.419 79 D HA -0.159 4.481 4.640 0.001 0.000 0.281 79 D C 0.104 176.350 176.300 -0.089 0.000 1.398 79 D CA 0.327 54.300 54.000 -0.045 0.000 1.047 79 D CB 0.174 41.006 40.800 0.053 0.000 1.115 79 D HN 0.191 nan 8.370 nan 0.000 0.540 80 I N 2.706 123.236 120.570 -0.066 0.000 2.553 80 I HA -0.054 4.117 4.170 0.001 0.000 0.295 80 I C 0.241 176.342 176.117 -0.025 0.000 1.128 80 I CA -0.196 61.067 61.300 -0.062 0.000 2.128 80 I CB -0.495 37.483 38.000 -0.036 0.000 1.543 80 I HN 0.158 nan 8.210 nan 0.000 0.970 81 R N 3.812 124.301 120.500 -0.019 0.000 2.720 81 R HA 0.710 5.050 4.340 0.001 0.000 0.272 81 R C -0.111 176.121 176.300 -0.113 0.000 0.991 81 R CA -0.318 55.802 56.100 0.032 0.000 1.010 81 R CB 1.550 31.980 30.300 0.216 0.000 1.141 81 R HN 0.586 nan 8.270 nan 0.000 0.494 82 G N 1.965 110.617 108.800 -0.246 0.000 3.436 82 G HA2 -0.200 3.761 3.960 0.001 0.000 0.685 82 G HA3 -0.200 3.761 3.960 0.001 0.000 0.685 82 G C -1.010 173.660 174.900 -0.384 0.000 1.039 82 G CA -0.800 43.857 45.100 -0.738 0.000 0.879 82 G HN 0.399 nan 8.290 nan 0.000 0.478 83 K N 2.490 122.828 120.400 -0.103 0.000 2.285 83 K HA 0.402 4.723 4.320 0.001 0.000 0.286 83 K C 1.189 177.925 176.600 0.227 0.000 1.072 83 K CA -0.763 55.562 56.287 0.063 0.000 0.913 83 K CB 0.895 33.428 32.500 0.055 0.000 1.067 83 K HN 0.449 nan 8.250 nan 0.000 0.479 84 L N 5.052 126.433 121.223 0.263 0.000 2.559 84 L HA -0.090 4.251 4.340 0.001 0.000 0.274 84 L C 0.974 177.915 176.870 0.117 0.000 1.205 84 L CA 0.942 55.928 54.840 0.243 0.000 0.907 84 L CB 0.355 42.542 42.059 0.213 0.000 1.153 84 L HN 0.884 nan 8.230 nan 0.000 0.490 85 D N 2.817 123.248 120.400 0.052 0.000 2.271 85 D HA -0.041 4.600 4.640 0.001 0.000 0.206 85 D C 0.703 176.991 176.300 -0.020 0.000 0.967 85 D CA 0.662 54.665 54.000 0.006 0.000 0.867 85 D CB 0.829 41.613 40.800 -0.027 0.000 0.960 85 D HN 0.494 nan 8.370 nan 0.000 0.509 86 K N -0.168 120.205 120.400 -0.045 0.000 2.221 86 K HA 0.334 4.654 4.320 0.001 0.000 0.294 86 K C -0.594 176.003 176.600 -0.005 0.000 0.960 86 K CA -0.699 55.562 56.287 -0.043 0.000 1.024 86 K CB 0.676 33.122 32.500 -0.090 0.000 3.406 86 K HN -0.206 nan 8.250 nan 0.000 1.152 87 D N -0.758 119.636 120.400 -0.009 0.000 2.575 87 D HA 0.224 4.865 4.640 0.001 0.000 0.236 87 D C -1.411 174.948 176.300 0.099 0.000 1.075 87 D CA -0.331 53.702 54.000 0.054 0.000 0.860 87 D CB 1.656 42.482 40.800 0.043 0.000 1.475 87 D HN 0.254 nan 8.370 nan 0.000 0.474 88 W N 1.962 123.233 121.300 -0.048 0.000 2.391 88 W HA 0.376 5.036 4.660 0.000 0.000 0.312 88 W C -1.196 175.289 176.519 -0.057 0.000 1.003 88 W CA -0.933 56.369 57.345 -0.072 0.000 1.375 88 W CB 0.616 30.031 29.460 -0.075 0.000 1.253 88 W HN 0.010 nan 8.180 nan 0.000 0.416 89 S N 2.914 118.781 115.700 0.278 0.000 2.532 89 S HA 0.612 5.082 4.470 0.001 0.000 0.299 89 S C -0.831 173.800 174.600 0.051 0.000 1.105 89 S CA -0.573 57.687 58.200 0.100 0.000 1.018 89 S CB 2.209 65.439 63.200 0.050 0.000 1.021 89 S HN 0.201 nan 8.310 nan 0.000 0.483 90 S N 1.664 117.358 115.700 -0.010 0.000 2.619 90 S HA 0.619 5.090 4.470 0.001 0.000 0.280 90 S C -0.570 173.987 174.600 -0.072 0.000 1.150 90 S CA -0.633 57.501 58.200 -0.109 0.000 0.978 90 S CB -0.118 63.036 63.200 -0.076 0.000 1.041 90 S HN 0.738 nan 8.310 nan 0.000 0.485 91 F N 3.164 123.035 119.950 -0.131 0.000 3.091 91 F HA -0.236 4.291 4.527 0.001 0.000 0.288 91 F C 1.591 177.263 175.800 -0.215 0.000 0.907 91 F CA 1.120 58.949 58.000 -0.287 0.000 1.028 91 F CB -1.525 36.949 39.000 -0.875 0.000 1.022 91 F HN 1.154 nan 8.300 nan 0.000 0.665 92 G N -0.830 107.977 108.800 0.013 0.000 2.336 92 G HA2 -0.356 3.604 3.960 0.001 0.000 0.233 92 G HA3 -0.356 3.604 3.960 0.001 0.000 0.233 92 G C 0.159 175.074 174.900 0.024 0.000 1.053 92 G CA -0.103 45.014 45.100 0.029 0.000 0.625 92 G HN 0.351 nan 8.290 nan 0.000 0.511 93 I N 2.886 123.468 120.570 0.020 0.000 2.581 93 I HA 0.212 4.382 4.170 0.001 0.000 0.285 93 I C -0.051 176.079 176.117 0.023 0.000 1.129 93 I CA -0.155 61.166 61.300 0.035 0.000 1.397 93 I CB 0.696 38.736 38.000 0.067 0.000 1.399 93 I HN 0.159 nan 8.210 nan 0.000 0.537 94 N N 8.200 126.910 118.700 0.016 0.000 3.091 94 N HA 0.218 4.958 4.740 0.001 0.000 0.255 94 N C 1.117 176.630 175.510 0.005 0.000 1.204 94 N CA -0.169 52.891 53.050 0.017 0.000 0.990 94 N CB 0.715 39.218 38.487 0.027 0.000 1.260 94 N HN 0.653 nan 8.380 nan 0.000 0.502 95 I N -1.943 118.601 120.570 -0.042 0.000 2.252 95 I HA 0.106 4.276 4.170 0.001 0.000 0.245 95 I C 1.050 177.179 176.117 0.020 0.000 1.102 95 I CA 0.687 61.948 61.300 -0.064 0.000 1.385 95 I CB -0.107 37.756 38.000 -0.228 0.000 1.064 95 I HN 0.060 nan 8.210 nan 0.000 0.414 96 G N 1.060 109.919 108.800 0.098 0.000 2.416 96 G HA2 0.597 4.558 3.960 0.001 0.000 0.324 96 G HA3 0.597 4.558 3.960 0.001 0.000 0.324 96 G C -0.970 174.019 174.900 0.147 0.000 1.194 96 G CA -0.485 44.730 45.100 0.191 0.000 0.922 96 G HN 0.028 nan 8.290 nan 0.000 0.467 97 K N 0.977 121.446 120.400 0.114 0.000 2.393 97 K HA 0.754 5.075 4.320 0.001 0.000 0.241 97 K C 1.577 178.223 176.600 0.075 0.000 1.055 97 K CA 0.145 56.480 56.287 0.080 0.000 0.951 97 K CB 0.812 33.348 32.500 0.060 0.000 1.285 97 K HN 0.462 nan 8.250 nan 0.000 0.500 98 A N 0.331 123.182 122.820 0.052 0.000 2.182 98 A HA -0.212 4.109 4.320 0.001 0.000 0.235 98 A C 1.210 178.824 177.584 0.050 0.000 1.757 98 A CA 2.556 54.618 52.037 0.041 0.000 0.923 98 A CB -1.525 17.494 19.000 0.031 0.000 0.784 98 A HN 0.695 nan 8.150 nan 0.000 0.514 99 G N -0.829 108.001 108.800 0.051 0.000 5.001 99 G HA2 0.456 4.417 3.960 0.001 0.000 0.304 99 G HA3 0.456 4.417 3.960 0.001 0.000 0.304 99 G C -0.951 173.988 174.900 0.064 0.000 1.400 99 G CA 0.403 45.537 45.100 0.057 0.000 1.029 99 G HN 0.444 nan 8.290 nan 0.000 0.584 100 D N 0.894 121.345 120.400 0.084 0.000 2.210 100 D HA 0.460 5.101 4.640 0.001 0.000 0.249 100 D C 0.678 177.040 176.300 0.103 0.000 1.062 100 D CA -0.142 53.909 54.000 0.085 0.000 0.891 100 D CB 1.425 42.278 40.800 0.089 0.000 1.186 100 D HN 0.110 nan 8.370 nan 0.000 0.432 101 T N 1.621 116.219 114.554 0.074 0.000 3.016 101 T HA 0.487 4.838 4.350 0.001 0.000 0.335 101 T C 0.688 175.427 174.700 0.066 0.000 1.176 101 T CA -0.794 61.340 62.100 0.057 0.000 0.987 101 T CB -0.802 68.081 68.868 0.026 0.000 1.073 101 T HN 0.381 nan 8.240 nan 0.000 0.547 102 I N 0.408 121.051 120.570 0.123 0.000 3.502 102 I HA 0.983 5.153 4.170 0.001 0.000 0.302 102 I C 0.559 176.750 176.117 0.124 0.000 1.170 102 I CA -1.222 60.160 61.300 0.137 0.000 0.953 102 I CB 0.969 39.096 38.000 0.213 0.000 1.475 102 I HN 0.601 nan 8.210 nan 0.000 0.657 103 G N 0.754 109.567 108.800 0.022 0.000 2.949 103 G HA2 0.547 4.507 3.960 0.001 0.000 0.285 103 G HA3 0.547 4.507 3.960 0.001 0.000 0.285 103 G C -0.397 174.127 174.900 -0.627 0.000 1.395 103 G CA -1.110 43.786 45.100 -0.341 0.000 0.901 103 G HN 0.720 nan 8.290 nan 0.000 0.519 104 I N -1.256 118.532 120.570 -1.304 0.000 2.993 104 I HA 0.199 4.370 4.170 0.001 0.000 0.286 104 I C 0.849 176.543 176.117 -0.705 0.000 1.215 104 I CA 0.339 60.974 61.300 -1.109 0.000 1.393 104 I CB -0.667 36.404 38.000 -1.547 0.000 1.371 104 I HN 0.698 nan 8.210 nan 0.000 0.602 105 F N -0.296 119.566 119.950 -0.146 0.000 2.825 105 F HA -0.237 4.290 4.527 0.000 0.000 0.358 105 F C 0.738 176.501 175.800 -0.063 0.000 0.639 105 F CA 0.979 58.944 58.000 -0.058 0.000 1.153 105 F CB -2.587 36.449 39.000 0.061 0.000 1.610 105 F HN 0.518 nan 8.300 nan 0.000 0.305 106 D N 0.994 121.391 120.400 -0.004 0.000 2.396 106 D HA 0.153 4.793 4.640 0.001 0.000 0.255 106 D C 1.798 178.064 176.300 -0.057 0.000 1.224 106 D CA 0.319 54.306 54.000 -0.021 0.000 0.894 106 D CB -0.085 40.696 40.800 -0.031 0.000 0.939 106 D HN 0.354 nan 8.370 nan 0.000 0.506 107 L N -0.700 120.499 121.223 -0.040 0.000 2.129 107 L HA 0.270 4.610 4.340 0.001 0.000 0.200 107 L C 0.348 177.178 176.870 -0.067 0.000 1.159 107 L CA 0.376 55.178 54.840 -0.064 0.000 0.795 107 L CB -0.074 41.933 42.059 -0.088 0.000 0.951 107 L HN -0.078 nan 8.230 nan 0.000 0.463 108 V N -2.693 117.179 119.914 -0.070 0.000 3.088 108 V HA 0.374 4.495 4.120 0.001 0.000 0.272 108 V C -1.015 175.004 176.094 -0.124 0.000 1.611 108 V CA -0.939 61.311 62.300 -0.084 0.000 0.990 108 V CB 1.355 33.118 31.823 -0.101 0.000 1.234 108 V HN 0.263 nan 8.190 nan 0.000 0.453 109 S N 2.552 118.162 115.700 -0.150 0.000 2.614 109 S HA 0.910 5.380 4.470 0.001 0.000 0.275 109 S C -1.296 173.154 174.600 -0.249 0.000 1.161 109 S CA -0.413 57.657 58.200 -0.216 0.000 0.969 109 S CB 1.120 64.206 63.200 -0.190 0.000 1.059 109 S HN 0.807 nan 8.310 nan 0.000 0.482 110 L N 2.814 123.839 121.223 -0.330 0.000 2.251 110 L HA 0.719 5.060 4.340 0.001 0.000 0.244 110 L C -0.801 175.974 176.870 -0.159 0.000 1.095 110 L CA -1.179 53.510 54.840 -0.253 0.000 0.910 110 L CB 2.141 44.012 42.059 -0.313 0.000 1.516 110 L HN 0.508 nan 8.230 nan 0.000 0.429 111 K N 0.531 120.927 120.400 -0.006 0.000 2.507 111 K HA 0.773 5.093 4.320 0.001 0.000 0.251 111 K C -1.433 175.236 176.600 0.114 0.000 0.943 111 K CA -0.454 55.850 56.287 0.027 0.000 0.794 111 K CB 2.519 34.997 32.500 -0.035 0.000 1.188 111 K HN 0.658 nan 8.250 nan 0.000 0.428 112 A N 3.428 126.315 122.820 0.111 0.000 2.414 112 A HA 0.822 5.142 4.320 0.001 0.000 0.306 112 A C -0.478 177.107 177.584 0.003 0.000 1.054 112 A CA -0.653 51.410 52.037 0.043 0.000 0.724 112 A CB 0.621 19.593 19.000 -0.047 0.000 1.267 112 A HN 0.800 nan 8.150 nan 0.000 0.418 113 L N -0.121 121.093 121.223 -0.015 0.000 3.233 113 L HA -0.254 4.086 4.340 0.001 0.000 0.335 113 L C 0.630 177.501 176.870 0.001 0.000 1.091 113 L CA 1.293 56.126 54.840 -0.012 0.000 1.236 113 L CB -0.199 41.851 42.059 -0.016 0.000 1.164 113 L HN 1.080 nan 8.230 nan 0.000 0.490 114 D N -1.809 118.595 120.400 0.007 0.000 2.319 114 D HA 0.106 4.746 4.640 0.001 0.000 0.406 114 D C 0.577 176.893 176.300 0.026 0.000 1.087 114 D CA 0.569 54.578 54.000 0.015 0.000 0.945 114 D CB 0.070 40.875 40.800 0.009 0.000 1.430 114 D HN 0.740 nan 8.370 nan 0.000 0.487 115 G N 1.659 110.475 108.800 0.026 0.000 2.364 115 G HA2 0.486 4.447 3.960 0.001 0.000 0.267 115 G HA3 0.486 4.447 3.960 0.001 0.000 0.267 115 G C 0.336 175.273 174.900 0.060 0.000 1.233 115 G CA 0.106 45.227 45.100 0.035 0.000 0.885 115 G HN 0.261 nan 8.290 nan 0.000 0.490 116 V N 1.153 121.114 119.914 0.078 0.000 3.158 116 V HA 0.612 4.732 4.120 0.001 0.000 0.311 116 V C 0.897 177.058 176.094 0.112 0.000 1.181 116 V CA -1.045 61.337 62.300 0.136 0.000 1.054 116 V CB 1.294 33.221 31.823 0.174 0.000 1.085 116 V HN 0.555 nan 8.190 nan 0.000 0.446 117 L N -0.129 121.187 121.223 0.155 0.000 2.121 117 L HA 0.319 4.659 4.340 0.001 0.000 0.200 117 L C -1.103 175.760 176.870 -0.011 0.000 1.132 117 L CA 0.280 55.133 54.840 0.023 0.000 0.782 117 L CB -1.160 40.838 42.059 -0.102 0.000 0.940 117 L HN 0.575 nan 8.230 nan 0.000 0.458 118 P HA 0.270 nan 4.420 nan 0.000 0.284 118 P C -1.436 175.906 177.300 0.069 0.000 1.287 118 P CA -0.545 62.498 63.100 -0.095 0.000 0.824 118 P CB 0.516 32.030 31.700 -0.309 0.000 1.180 119 D N -1.325 119.140 120.400 0.109 0.000 2.339 119 D HA 0.321 4.962 4.640 0.001 0.000 0.245 119 D C 1.658 178.101 176.300 0.239 0.000 1.115 119 D CA 0.299 54.388 54.000 0.149 0.000 0.917 119 D CB 0.397 41.250 40.800 0.089 0.000 1.192 119 D HN 0.481 nan 8.370 nan 0.000 0.428 120 G N 0.799 109.692 108.800 0.155 0.000 2.896 120 G HA2 -0.272 3.688 3.960 0.001 0.000 0.225 120 G HA3 -0.272 3.688 3.960 0.001 0.000 0.225 120 G C 0.267 175.190 174.900 0.038 0.000 1.265 120 G CA 0.647 45.796 45.100 0.081 0.000 0.778 120 G HN 0.468 nan 8.290 nan 0.000 0.714 121 V N 1.522 121.457 119.914 0.035 0.000 2.403 121 V HA 0.289 4.409 4.120 0.001 0.000 0.265 121 V C 1.203 177.346 176.094 0.082 0.000 1.034 121 V CA 0.540 62.851 62.300 0.019 0.000 1.036 121 V CB 0.471 32.303 31.823 0.015 0.000 1.032 121 V HN 0.587 nan 8.190 nan 0.000 0.478 122 S N 3.487 119.244 115.700 0.095 0.000 2.121 122 S HA 0.065 4.535 4.470 0.001 0.000 0.153 122 S C 0.327 174.999 174.600 0.120 0.000 1.392 122 S CA 0.242 58.567 58.200 0.207 0.000 2.333 122 S CB 0.255 63.637 63.200 0.303 0.000 0.305 122 S HN 0.818 nan 8.310 nan 0.000 0.351 123 D N 1.110 121.576 120.400 0.111 0.000 2.461 123 D HA 0.490 5.130 4.640 0.001 0.000 0.240 123 D C -0.974 175.350 176.300 0.040 0.000 1.094 123 D CA -0.141 53.903 54.000 0.073 0.000 0.868 123 D CB 1.339 42.191 40.800 0.086 0.000 1.062 123 D HN 0.526 nan 8.370 nan 0.000 0.530 124 A N 1.963 124.796 122.820 0.022 0.000 3.030 124 A HA 0.228 4.548 4.320 0.001 0.000 0.273 124 A C 1.304 178.884 177.584 -0.007 0.000 1.841 124 A CA 0.047 52.084 52.037 0.000 0.000 1.479 124 A CB -0.379 18.621 19.000 -0.000 0.000 1.048 124 A HN 0.417 nan 8.150 nan 0.000 0.612 125 S N 0.710 116.396 115.700 -0.022 0.000 2.599 125 S HA 0.199 4.669 4.470 0.001 0.000 0.236 125 S C 0.884 175.433 174.600 -0.085 0.000 1.077 125 S CA -0.219 57.959 58.200 -0.036 0.000 0.906 125 S CB -0.150 63.040 63.200 -0.015 0.000 0.804 125 S HN 0.574 nan 8.310 nan 0.000 0.497 126 R N 2.472 122.889 120.500 -0.140 0.000 2.389 126 R HA 0.464 4.805 4.340 0.001 0.000 0.295 126 R C 0.756 177.007 176.300 -0.082 0.000 1.075 126 R CA 0.400 56.387 56.100 -0.188 0.000 1.005 126 R CB 0.573 30.699 30.300 -0.289 0.000 0.987 126 R HN 0.301 nan 8.270 nan 0.000 0.452 127 T N 0.857 115.382 114.554 -0.049 0.000 4.604 127 T HA 0.004 4.354 4.350 0.001 0.000 0.390 127 T C 1.475 176.188 174.700 0.021 0.000 1.141 127 T CA 0.622 62.719 62.100 -0.005 0.000 0.919 127 T CB -0.025 68.849 68.868 0.011 0.000 1.732 127 T HN 0.753 nan 8.240 nan 0.000 0.490 128 S N 0.809 116.539 115.700 0.050 0.000 2.374 128 S HA 0.133 4.603 4.470 0.001 0.000 0.207 128 S C 2.031 176.708 174.600 0.129 0.000 1.042 128 S CA 1.982 60.230 58.200 0.080 0.000 1.034 128 S CB -1.482 61.766 63.200 0.081 0.000 1.018 128 S HN 1.935 nan 8.310 nan 0.000 0.419 129 A N 0.818 123.751 122.820 0.188 0.000 2.767 129 A HA -0.274 4.047 4.320 0.001 0.000 0.282 129 A C 0.951 178.706 177.584 0.285 0.000 1.416 129 A CA 1.668 53.912 52.037 0.345 0.000 0.932 129 A CB -2.416 16.862 19.000 0.463 0.000 0.979 129 A HN 0.715 nan 8.150 nan 0.000 0.616 130 D N -0.169 120.364 120.400 0.222 0.000 1.913 130 D HA -0.012 4.628 4.640 0.001 0.000 0.280 130 D C 1.475 177.920 176.300 0.242 0.000 1.012 130 D CA 0.909 55.053 54.000 0.240 0.000 0.892 130 D CB -0.499 40.404 40.800 0.172 0.000 1.119 130 D HN 0.358 nan 8.370 nan 0.000 0.434 131 D N 0.208 120.731 120.400 0.204 0.000 2.357 131 D HA -0.131 4.510 4.640 0.001 0.000 0.216 131 D C 1.592 178.105 176.300 0.356 0.000 0.973 131 D CA 0.833 54.999 54.000 0.277 0.000 0.912 131 D CB 0.124 41.050 40.800 0.211 0.000 0.900 131 D HN 0.135 nan 8.370 nan 0.000 0.501 132 K N -0.754 119.832 120.400 0.311 0.000 1.963 132 K HA -0.094 4.227 4.320 0.001 0.000 0.216 132 K C 2.002 178.885 176.600 0.471 0.000 1.045 132 K CA 1.680 58.170 56.287 0.339 0.000 0.954 132 K CB -0.257 32.448 32.500 0.341 0.000 0.732 132 K HN 0.345 nan 8.250 nan 0.000 0.442 133 W N -0.546 120.902 121.300 0.247 0.000 4.084 133 W HA 0.203 4.863 4.660 0.001 0.000 0.203 133 W C 1.282 177.998 176.519 0.329 0.000 1.101 133 W CA -0.210 57.297 57.345 0.271 0.000 1.673 133 W CB -0.702 28.864 29.460 0.177 0.000 0.705 133 W HN -0.060 nan 8.180 nan 0.000 0.897 134 L N 1.989 122.888 121.223 -0.541 0.000 2.010 134 L HA -0.212 4.129 4.340 0.001 0.000 0.219 134 L C -0.246 176.604 176.870 -0.032 0.000 1.077 134 L CA 2.673 57.174 54.840 -0.564 0.000 0.773 134 L CB -1.983 39.797 42.059 -0.465 0.000 0.892 134 L HN -0.134 nan 8.230 nan 0.000 0.436 135 P HA -0.225 nan 4.420 nan 0.000 0.216 135 P C 1.869 179.190 177.300 0.036 0.000 1.153 135 P CA 1.417 64.496 63.100 -0.035 0.000 0.858 135 P CB 0.021 31.460 31.700 -0.435 0.000 0.789 136 L N -2.547 118.866 121.223 0.317 0.000 2.127 136 L HA -0.226 4.115 4.340 0.001 0.000 0.211 136 L C 2.470 179.565 176.870 0.376 0.000 1.089 136 L CA 1.566 56.714 54.840 0.512 0.000 0.757 136 L CB -0.593 41.855 42.059 0.648 0.000 0.899 136 L HN -0.070 nan 8.230 nan 0.000 0.434 137 Y N -0.317 120.095 120.300 0.187 0.000 2.153 137 Y HA -0.217 4.333 4.550 0.001 0.000 0.289 137 Y C 2.269 178.246 175.900 0.128 0.000 1.127 137 Y CA 1.637 59.822 58.100 0.142 0.000 1.131 137 Y CB -0.227 38.255 38.460 0.036 0.000 0.995 137 Y HN 0.024 nan 8.280 nan 0.000 0.505 138 L N -0.496 120.826 121.223 0.165 0.000 2.079 138 L HA -0.276 4.064 4.340 0.001 0.000 0.210 138 L C 2.181 179.153 176.870 0.171 0.000 1.081 138 L CA 1.417 56.325 54.840 0.113 0.000 0.752 138 L CB -0.468 41.644 42.059 0.089 0.000 0.896 138 L HN 0.324 nan 8.230 nan 0.000 0.433 139 L N -1.600 119.707 121.223 0.140 0.000 2.249 139 L HA 0.027 4.367 4.340 0.001 0.000 0.207 139 L C 2.583 179.596 176.870 0.237 0.000 1.090 139 L CA 0.796 55.730 54.840 0.157 0.000 0.802 139 L CB -0.839 41.262 42.059 0.070 0.000 0.947 139 L HN 0.217 nan 8.230 nan 0.000 0.453 140 G N 0.306 109.213 108.800 0.179 0.000 2.448 140 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 140 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 140 G C 1.593 176.534 174.900 0.068 0.000 1.127 140 G CA 0.470 45.658 45.100 0.146 0.000 0.766 140 G HN 0.230 nan 8.290 nan 0.000 0.552 141 L N -1.013 120.211 121.223 0.003 0.000 2.291 141 L HA 0.050 4.390 4.340 0.001 0.000 0.214 141 L C 2.403 179.346 176.870 0.122 0.000 1.120 141 L CA 0.601 55.343 54.840 -0.164 0.000 0.799 141 L CB -0.364 41.494 42.059 -0.335 0.000 0.925 141 L HN 0.365 nan 8.230 nan 0.000 0.446 142 Y N 0.979 121.448 120.300 0.281 0.000 2.128 142 Y HA -0.343 4.207 4.550 0.001 0.000 0.284 142 Y C 2.923 178.963 175.900 0.233 0.000 1.154 142 Y CA 1.846 60.171 58.100 0.374 0.000 1.149 142 Y CB -0.084 38.654 38.460 0.463 0.000 0.976 142 Y HN 0.016 nan 8.280 nan 0.000 0.505 143 R N 0.031 120.547 120.500 0.026 0.000 2.091 143 R HA -0.157 4.184 4.340 0.001 0.000 0.238 143 R C 1.909 178.193 176.300 -0.026 0.000 1.136 143 R CA 2.095 58.148 56.100 -0.078 0.000 0.959 143 R CB -0.599 29.751 30.300 0.084 0.000 0.856 143 R HN 0.381 nan 8.270 nan 0.000 0.437 144 V N 0.503 120.438 119.914 0.036 0.000 2.515 144 V HA -0.116 4.005 4.120 0.001 0.000 0.250 144 V C 2.405 178.594 176.094 0.158 0.000 1.058 144 V CA 1.875 64.228 62.300 0.089 0.000 1.064 144 V CB -0.802 31.042 31.823 0.036 0.000 0.675 144 V HN 0.662 nan 8.190 nan 0.000 0.461 145 G N -0.596 108.291 108.800 0.146 0.000 2.422 145 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 145 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 145 G C 1.771 176.707 174.900 0.060 0.000 1.140 145 G CA 0.285 45.496 45.100 0.185 0.000 0.775 145 G HN 0.347 nan 8.290 nan 0.000 0.545 146 R N -0.199 120.281 120.500 -0.034 0.000 2.115 146 R HA 0.003 4.344 4.340 0.001 0.000 0.226 146 R C 1.492 177.803 176.300 0.018 0.000 1.100 146 R CA 0.695 56.766 56.100 -0.047 0.000 0.980 146 R CB -0.441 29.770 30.300 -0.148 0.000 0.875 146 R HN 0.367 nan 8.270 nan 0.000 0.445 147 T N -0.548 114.039 114.554 0.056 0.000 2.828 147 T HA 0.031 4.381 4.350 0.001 0.000 0.290 147 T C 0.775 175.562 174.700 0.145 0.000 1.019 147 T CA 0.045 62.201 62.100 0.094 0.000 1.031 147 T CB 1.233 70.164 68.868 0.105 0.000 1.001 147 T HN 0.055 nan 8.240 nan 0.000 0.531 148 Q N 0.311 120.205 119.800 0.158 0.000 2.063 148 Q HA 0.159 4.499 4.340 0.001 0.000 0.234 148 Q C 0.207 176.364 176.000 0.262 0.000 0.748 148 Q CA 0.029 55.954 55.803 0.204 0.000 0.915 148 Q CB 0.413 29.214 28.738 0.104 0.000 1.188 148 Q HN 0.776 nan 8.270 nan 0.000 0.456 149 M N 0.097 119.761 119.600 0.107 0.000 2.228 149 M HA 0.366 4.846 4.480 0.001 0.000 0.326 149 M C -1.879 174.171 176.300 -0.416 0.000 1.122 149 M CA -1.583 53.693 55.300 -0.039 0.000 1.161 149 M CB -0.641 31.931 32.600 -0.048 0.000 1.437 149 M HN -0.297 nan 8.290 nan 0.000 0.465 150 P HA -0.099 nan 4.420 nan 0.000 0.247 150 P C 0.857 177.698 177.300 -0.766 0.000 1.215 150 P CA 1.027 63.555 63.100 -0.954 0.000 0.752 150 P CB -0.330 31.163 31.700 -0.346 0.000 0.927 151 E N -0.468 119.407 120.200 -0.541 0.000 2.274 151 E HA -0.177 4.174 4.350 0.001 0.000 0.194 151 E C 1.302 177.803 176.600 -0.166 0.000 0.996 151 E CA 0.555 56.802 56.400 -0.254 0.000 0.840 151 E CB -0.224 29.407 29.700 -0.116 0.000 0.772 151 E HN 0.353 nan 8.360 nan 0.000 0.491 152 Y N -0.293 120.037 120.300 0.050 0.000 2.193 152 Y HA -0.164 4.387 4.550 0.000 0.000 0.285 152 Y C 2.099 178.045 175.900 0.077 0.000 1.166 152 Y CA 0.916 59.061 58.100 0.074 0.000 1.181 152 Y CB -0.874 37.644 38.460 0.096 0.000 0.976 152 Y HN -0.106 nan 8.280 nan 0.000 0.520 153 R N 1.034 121.687 120.500 0.256 0.000 2.090 153 R HA -0.050 4.290 4.340 0.001 0.000 0.228 153 R C 2.277 178.619 176.300 0.070 0.000 1.110 153 R CA 1.542 57.749 56.100 0.178 0.000 0.973 153 R CB -0.517 29.868 30.300 0.142 0.000 0.869 153 R HN 0.592 nan 8.270 nan 0.000 0.440 154 K N 0.490 120.900 120.400 0.016 0.000 2.148 154 K HA -0.087 4.233 4.320 0.001 0.000 0.204 154 K C 1.148 177.771 176.600 0.038 0.000 1.050 154 K CA 1.373 57.666 56.287 0.010 0.000 0.942 154 K CB 0.100 32.588 32.500 -0.020 0.000 0.724 154 K HN -0.003 nan 8.250 nan 0.000 0.446 155 K N 0.264 120.702 120.400 0.063 0.000 2.393 155 K HA 0.105 4.426 4.320 0.001 0.000 0.193 155 K C 1.572 178.233 176.600 0.101 0.000 1.026 155 K CA 0.032 56.368 56.287 0.082 0.000 1.064 155 K CB 0.327 32.880 32.500 0.087 0.000 0.833 155 K HN 0.172 nan 8.250 nan 0.000 0.521 156 L N 0.313 121.608 121.223 0.121 0.000 2.463 156 L HA 0.058 4.398 4.340 0.001 0.000 0.219 156 L C 2.042 178.984 176.870 0.119 0.000 1.088 156 L CA 0.109 55.037 54.840 0.146 0.000 0.849 156 L CB 0.074 42.257 42.059 0.207 0.000 1.012 156 L HN 0.201 nan 8.230 nan 0.000 0.468 157 M N -0.522 119.120 119.600 0.070 0.000 2.086 157 M HA -0.256 4.225 4.480 0.001 0.000 0.261 157 M C 1.775 178.103 176.300 0.047 0.000 1.067 157 M CA 1.818 57.143 55.300 0.042 0.000 1.116 157 M CB -0.902 31.708 32.600 0.017 0.000 1.348 157 M HN 0.222 nan 8.290 nan 0.000 0.407 158 D N 0.052 120.481 120.400 0.048 0.000 2.133 158 D HA -0.154 4.487 4.640 0.001 0.000 0.192 158 D C 1.932 178.256 176.300 0.040 0.000 1.001 158 D CA 2.042 56.060 54.000 0.030 0.000 0.844 158 D CB -0.241 40.592 40.800 0.055 0.000 0.944 158 D HN 0.369 nan 8.370 nan 0.000 0.447 159 G N 0.367 109.231 108.800 0.106 0.000 2.453 159 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 159 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 159 G C 1.638 176.674 174.900 0.226 0.000 1.201 159 G CA 1.461 46.669 45.100 0.180 0.000 0.784 159 G HN 0.431 nan 8.290 nan 0.000 0.545 160 L N 0.304 121.656 121.223 0.215 0.000 2.056 160 L HA 0.075 4.415 4.340 0.001 0.000 0.207 160 L C 2.746 179.669 176.870 0.088 0.000 1.078 160 L CA 2.797 57.748 54.840 0.186 0.000 0.749 160 L CB -1.707 40.448 42.059 0.161 0.000 0.901 160 L HN 0.233 nan 8.230 nan 0.000 0.433 161 T N -3.126 111.453 114.554 0.043 0.000 2.867 161 T HA -0.118 4.232 4.350 0.001 0.000 0.268 161 T C 1.743 176.425 174.700 -0.030 0.000 1.057 161 T CA 1.541 63.639 62.100 -0.002 0.000 1.136 161 T CB -0.846 68.012 68.868 -0.018 0.000 0.874 161 T HN 0.456 nan 8.240 nan 0.000 0.466 162 N N 0.847 119.517 118.700 -0.049 0.000 2.446 162 N HA 0.051 4.791 4.740 0.001 0.000 0.179 162 N C 1.842 177.345 175.510 -0.012 0.000 1.054 162 N CA 0.289 53.263 53.050 -0.128 0.000 0.905 162 N CB -0.147 38.141 38.487 -0.332 0.000 0.973 162 N HN 0.479 nan 8.380 nan 0.000 0.448 163 Q N -0.880 118.972 119.800 0.087 0.000 2.415 163 Q HA 0.179 4.519 4.340 0.001 0.000 0.206 163 Q C -0.390 175.650 176.000 0.066 0.000 0.946 163 Q CA 0.111 56.020 55.803 0.177 0.000 0.951 163 Q CB 0.294 29.241 28.738 0.348 0.000 1.026 163 Q HN 0.348 nan 8.270 nan 0.000 0.510 164 C N 1.914 121.218 119.300 0.006 0.000 2.560 164 C HA 0.265 4.726 4.460 0.001 0.000 0.506 164 C C 0.269 175.247 174.990 -0.021 0.000 1.116 164 C CA -0.626 58.371 59.018 -0.035 0.000 1.425 164 C CB -1.062 26.651 27.740 -0.044 0.000 1.543 164 C HN 0.180 nan 8.230 nan 0.000 0.586 165 K N 2.464 122.863 120.400 -0.002 0.000 2.457 165 K HA 0.287 4.607 4.320 0.001 0.000 0.226 165 K C 0.202 176.801 176.600 -0.002 0.000 1.114 165 K CA -0.256 56.032 56.287 0.002 0.000 1.089 165 K CB 0.249 32.759 32.500 0.015 0.000 1.739 165 K HN 0.508 nan 8.250 nan 0.000 0.473 166 M N 1.919 121.508 119.600 -0.018 0.000 2.253 166 M HA -0.262 4.218 4.480 0.001 0.000 0.195 166 M C -0.167 176.110 176.300 -0.037 0.000 0.512 166 M CA 0.908 56.194 55.300 -0.024 0.000 0.442 166 M CB -1.806 30.787 32.600 -0.011 0.000 1.189 166 M HN 0.553 nan 8.290 nan 0.000 0.923 167 I N -1.004 119.520 120.570 -0.076 0.000 4.738 167 I HA 0.032 4.202 4.170 0.001 0.000 0.315 167 I C 0.861 176.833 176.117 -0.241 0.000 1.214 167 I CA 0.247 61.453 61.300 -0.157 0.000 1.337 167 I CB 0.102 38.002 38.000 -0.167 0.000 1.433 167 I HN 0.599 nan 8.210 nan 0.000 0.472 168 N N 3.751 122.337 118.700 -0.189 0.000 2.750 168 N HA -0.223 4.518 4.740 0.001 0.000 0.307 168 N C -0.519 174.851 175.510 -0.234 0.000 1.174 168 N CA 0.959 53.903 53.050 -0.176 0.000 0.751 168 N CB -0.304 38.120 38.487 -0.105 0.000 1.005 168 N HN 0.456 nan 8.380 nan 0.000 0.570 169 E N 0.978 120.994 120.200 -0.307 0.000 2.604 169 E HA 0.437 4.787 4.350 0.001 0.000 0.201 169 E C 0.433 176.949 176.600 -0.141 0.000 0.728 169 E CA -0.451 55.779 56.400 -0.284 0.000 1.030 169 E CB 0.509 29.886 29.700 -0.539 0.000 1.759 169 E HN 0.627 nan 8.360 nan 0.000 0.377 170 Q N -0.738 119.017 119.800 -0.076 0.000 3.240 170 Q HA 0.314 4.654 4.340 0.001 0.000 0.302 170 Q C 0.284 176.377 176.000 0.156 0.000 0.991 170 Q CA -0.752 55.074 55.803 0.038 0.000 0.728 170 Q CB 0.183 28.957 28.738 0.060 0.000 2.946 170 Q HN 0.275 nan 8.270 nan 0.000 0.348 171 F N 1.186 121.144 119.950 0.013 0.000 2.188 171 F HA 0.067 4.594 4.527 0.000 0.000 0.279 171 F C 1.371 177.181 175.800 0.016 0.000 1.210 171 F CA 0.680 58.712 58.000 0.054 0.000 1.200 171 F CB 0.477 39.517 39.000 0.067 0.000 1.552 171 F HN 0.596 nan 8.300 nan 0.000 0.507 172 E N -0.682 119.322 120.200 -0.327 0.000 3.383 172 E HA 0.212 4.562 4.350 0.001 0.000 0.256 172 E C -2.604 173.751 176.600 -0.409 0.000 1.197 172 E CA -0.029 56.183 56.400 -0.313 0.000 1.851 172 E CB 0.131 29.690 29.700 -0.235 0.000 2.128 172 E HN 0.327 nan 8.360 nan 0.000 0.951 173 P HA 0.267 nan 4.420 nan 0.000 0.297 173 P C 0.370 177.416 177.300 -0.423 0.000 1.307 173 P CA -0.210 62.660 63.100 -0.384 0.000 0.773 173 P CB 1.238 32.832 31.700 -0.177 0.000 1.265 174 L N -0.831 120.303 121.223 -0.148 0.000 2.546 174 L HA 0.250 4.590 4.340 0.001 0.000 0.185 174 L C 1.280 178.203 176.870 0.089 0.000 1.247 174 L CA 0.068 54.906 54.840 -0.004 0.000 0.848 174 L CB -0.852 41.203 42.059 -0.007 0.000 1.133 174 L HN 0.059 nan 8.230 nan 0.000 0.504 175 V N 2.236 122.162 119.914 0.021 0.000 2.585 175 V HA 0.135 4.255 4.120 0.001 0.000 0.296 175 V C -1.778 174.336 176.094 0.035 0.000 1.035 175 V CA -1.378 60.930 62.300 0.013 0.000 1.084 175 V CB 0.603 32.393 31.823 -0.055 0.000 0.953 175 V HN 0.070 nan 8.190 nan 0.000 0.483 176 P HA 0.076 nan 4.420 nan 0.000 0.271 176 P C 0.153 177.347 177.300 -0.176 0.000 1.233 176 P CA -0.042 63.059 63.100 0.003 0.000 0.795 176 P CB 0.423 32.111 31.700 -0.021 0.000 0.936 177 E N -0.223 119.778 120.200 -0.331 0.000 3.570 177 E HA 0.286 4.636 4.350 0.001 0.000 0.298 177 E C 0.603 176.912 176.600 -0.485 0.000 1.489 177 E CA 0.439 56.564 56.400 -0.458 0.000 1.457 177 E CB -0.203 29.246 29.700 -0.418 0.000 1.247 177 E HN 0.678 nan 8.360 nan 0.000 0.778 178 G N 0.288 108.849 108.800 -0.399 0.000 2.407 178 G HA2 -0.143 3.818 3.960 0.001 0.000 0.210 178 G HA3 -0.143 3.818 3.960 0.001 0.000 0.210 178 G C -0.470 174.320 174.900 -0.183 0.000 1.015 178 G CA -0.036 44.920 45.100 -0.240 0.000 0.807 178 G HN 0.510 nan 8.290 nan 0.000 0.539 179 R N -0.682 119.686 120.500 -0.220 0.000 2.532 179 R HA -0.161 4.179 4.340 0.001 0.000 0.317 179 R C 0.121 176.283 176.300 -0.231 0.000 1.026 179 R CA 1.353 57.331 56.100 -0.204 0.000 0.846 179 R CB -1.051 29.187 30.300 -0.104 0.000 2.375 179 R HN 0.540 nan 8.270 nan 0.000 0.497 180 D N 0.103 120.300 120.400 -0.339 0.000 1.756 180 D HA 0.065 4.706 4.640 0.001 0.000 0.648 180 D C 0.973 177.035 176.300 -0.396 0.000 0.769 180 D CA 0.499 54.319 54.000 -0.301 0.000 1.133 180 D CB 0.061 40.715 40.800 -0.243 0.000 1.444 180 D HN 0.263 nan 8.370 nan 0.000 0.482 181 I N 0.314 120.506 120.570 -0.630 0.000 2.404 181 I HA 0.072 4.242 4.170 0.001 0.000 0.231 181 I C 1.462 177.110 176.117 -0.783 0.000 1.064 181 I CA 0.729 61.607 61.300 -0.704 0.000 1.383 181 I CB -0.369 37.084 38.000 -0.912 0.000 1.171 181 I HN -0.008 nan 8.210 nan 0.000 0.422 182 F N 0.009 119.538 119.950 -0.702 0.000 2.678 182 F HA 0.338 4.865 4.527 0.000 0.000 0.305 182 F C 0.935 176.110 175.800 -1.041 0.000 1.090 182 F CA -0.731 56.404 58.000 -1.441 0.000 1.272 182 F CB -1.333 36.707 39.000 -1.600 0.000 1.060 182 F HN -0.003 nan 8.300 nan 0.000 0.576 183 D N 0.764 120.864 120.400 -0.500 0.000 2.347 183 D HA -0.060 4.580 4.640 0.001 0.000 0.215 183 D C 2.178 178.398 176.300 -0.134 0.000 0.976 183 D CA 0.538 54.420 54.000 -0.197 0.000 0.884 183 D CB -0.041 40.642 40.800 -0.196 0.000 0.915 183 D HN 0.208 nan 8.370 nan 0.000 0.526 184 V N 0.514 120.289 119.914 -0.232 0.000 2.469 184 V HA -0.227 3.893 4.120 0.001 0.000 0.251 184 V C 1.685 177.840 176.094 0.100 0.000 1.064 184 V CA 1.127 63.382 62.300 -0.075 0.000 1.066 184 V CB -0.560 31.213 31.823 -0.083 0.000 0.667 184 V HN 0.381 nan 8.190 nan 0.000 0.461 185 W N 0.926 122.182 121.300 -0.074 0.000 2.388 185 W HA 0.058 4.719 4.660 0.001 0.000 0.294 185 W C 2.562 179.094 176.519 0.021 0.000 1.212 185 W CA 0.875 58.093 57.345 -0.211 0.000 1.271 185 W CB -1.657 27.381 29.460 -0.703 0.000 1.126 185 W HN 0.360 nan 8.180 nan 0.000 0.535 186 G N 0.391 109.416 108.800 0.376 0.000 2.462 186 G HA2 -0.306 3.654 3.960 0.001 0.000 0.220 186 G HA3 -0.306 3.654 3.960 0.001 0.000 0.220 186 G C 1.256 176.342 174.900 0.309 0.000 1.121 186 G CA 1.121 46.490 45.100 0.447 0.000 0.758 186 G HN 0.310 nan 8.290 nan 0.000 0.559 187 N N -0.271 118.560 118.700 0.218 0.000 2.336 187 N HA 0.137 4.877 4.740 0.001 0.000 0.189 187 N C -0.392 175.211 175.510 0.155 0.000 1.113 187 N CA -0.143 53.002 53.050 0.159 0.000 0.858 187 N CB 0.379 38.930 38.487 0.106 0.000 0.970 187 N HN 0.225 nan 8.380 nan 0.000 0.471 188 D N -1.022 119.496 120.400 0.198 0.000 2.295 188 D HA 0.123 4.763 4.640 0.001 0.000 0.248 188 D C 0.937 177.345 176.300 0.181 0.000 1.154 188 D CA -0.066 54.041 54.000 0.178 0.000 0.857 188 D CB 0.978 41.891 40.800 0.189 0.000 1.117 188 D HN -0.126 nan 8.370 nan 0.000 0.468 189 S N 3.405 119.189 115.700 0.141 0.000 2.374 189 S HA -0.206 4.264 4.470 0.001 0.000 0.227 189 S C 1.570 176.254 174.600 0.140 0.000 1.037 189 S CA 1.419 59.700 58.200 0.135 0.000 1.024 189 S CB -0.121 63.157 63.200 0.130 0.000 0.861 189 S HN 0.522 nan 8.310 nan 0.000 0.456 190 N N -0.198 118.591 118.700 0.149 0.000 2.173 190 N HA -0.055 4.685 4.740 0.001 0.000 0.184 190 N C 1.570 177.141 175.510 0.102 0.000 1.025 190 N CA 1.370 54.495 53.050 0.126 0.000 0.852 190 N CB -0.876 37.683 38.487 0.120 0.000 0.998 190 N HN 0.615 nan 8.380 nan 0.000 0.427 191 Y N 2.454 122.757 120.300 0.005 0.000 2.151 191 Y HA -0.285 4.265 4.550 0.001 0.000 0.284 191 Y C 2.668 178.510 175.900 -0.097 0.000 1.166 191 Y CA 2.500 60.572 58.100 -0.046 0.000 1.163 191 Y CB -0.521 37.920 38.460 -0.031 0.000 0.974 191 Y HN 0.191 nan 8.280 nan 0.000 0.511 192 T N -2.220 112.297 114.554 -0.063 0.000 2.821 192 T HA -0.168 4.182 4.350 0.001 0.000 0.267 192 T C 1.755 176.291 174.700 -0.273 0.000 1.046 192 T CA 1.604 63.550 62.100 -0.256 0.000 1.139 192 T CB -0.373 68.463 68.868 -0.053 0.000 0.871 192 T HN 0.328 nan 8.240 nan 0.000 0.454 193 K N 0.667 121.016 120.400 -0.086 0.000 2.147 193 K HA 0.111 4.431 4.320 0.001 0.000 0.205 193 K C 2.221 178.827 176.600 0.010 0.000 1.049 193 K CA 1.312 57.627 56.287 0.048 0.000 0.936 193 K CB -0.369 32.249 32.500 0.197 0.000 0.722 193 K HN 0.431 nan 8.250 nan 0.000 0.446 194 I N 0.351 120.879 120.570 -0.070 0.000 2.163 194 I HA -0.267 3.903 4.170 0.001 0.000 0.240 194 I C 2.161 178.134 176.117 -0.240 0.000 1.081 194 I CA 0.938 62.206 61.300 -0.053 0.000 1.353 194 I CB -0.376 37.595 38.000 -0.048 0.000 1.054 194 I HN -0.102 nan 8.210 nan 0.000 0.407 195 V N 1.327 120.973 119.914 -0.445 0.000 2.278 195 V HA -0.373 3.747 4.120 0.001 0.000 0.251 195 V C 2.729 178.589 176.094 -0.389 0.000 1.062 195 V CA 2.266 64.287 62.300 -0.465 0.000 1.038 195 V CB -1.171 30.199 31.823 -0.755 0.000 0.646 195 V HN 0.538 nan 8.190 nan 0.000 0.447 196 A N -0.251 122.264 122.820 -0.510 0.000 1.873 196 A HA -0.047 4.273 4.320 0.001 0.000 0.215 196 A C 2.437 179.604 177.584 -0.695 0.000 1.186 196 A CA 1.973 53.510 52.037 -0.834 0.000 0.616 196 A CB -0.847 17.308 19.000 -1.410 0.000 0.823 196 A HN 0.588 nan 8.150 nan 0.000 0.442 197 A N -0.557 122.105 122.820 -0.265 0.000 1.940 197 A HA -0.023 4.298 4.320 0.001 0.000 0.219 197 A C 2.226 179.691 177.584 -0.199 0.000 1.176 197 A CA 1.858 53.851 52.037 -0.074 0.000 0.631 197 A CB -0.908 18.045 19.000 -0.079 0.000 0.814 197 A HN 0.386 nan 8.150 nan 0.000 0.446 198 V N 0.135 119.914 119.914 -0.224 0.000 2.358 198 V HA -0.240 3.880 4.120 0.001 0.000 0.246 198 V C 2.294 178.453 176.094 0.107 0.000 1.047 198 V CA 2.450 64.697 62.300 -0.088 0.000 1.035 198 V CB -0.755 31.062 31.823 -0.012 0.000 0.658 198 V HN 0.647 nan 8.190 nan 0.000 0.452 199 D N -0.682 119.705 120.400 -0.022 0.000 2.097 199 D HA -0.213 4.428 4.640 0.001 0.000 0.195 199 D C 2.171 178.525 176.300 0.089 0.000 0.989 199 D CA 1.618 55.657 54.000 0.064 0.000 0.827 199 D CB -0.126 40.666 40.800 -0.013 0.000 0.966 199 D HN 0.321 nan 8.370 nan 0.000 0.456 200 M N -0.855 118.637 119.600 -0.180 0.000 2.065 200 M HA -0.164 4.317 4.480 0.001 0.000 0.259 200 M C 1.916 178.397 176.300 0.301 0.000 1.069 200 M CA 1.442 56.789 55.300 0.079 0.000 1.110 200 M CB -0.266 32.325 32.600 -0.014 0.000 1.328 200 M HN 0.157 nan 8.290 nan 0.000 0.405 201 F N 0.015 120.001 119.950 0.060 0.000 2.126 201 F HA -0.216 4.311 4.527 0.001 0.000 0.299 201 F C 1.424 177.254 175.800 0.050 0.000 1.096 201 F CA 1.796 59.835 58.000 0.064 0.000 1.255 201 F CB -0.263 38.568 39.000 -0.281 0.000 0.997 201 F HN 0.097 nan 8.300 nan 0.000 0.479 202 F N -1.588 118.500 119.950 0.230 0.000 2.615 202 F HA -0.042 4.486 4.527 0.001 0.000 0.297 202 F C 2.226 178.049 175.800 0.038 0.000 1.124 202 F CA 0.700 58.768 58.000 0.114 0.000 1.451 202 F CB -0.449 38.675 39.000 0.208 0.000 1.103 202 F HN 0.064 nan 8.300 nan 0.000 0.569 203 H N -0.148 118.995 119.070 0.122 0.000 2.462 203 H HA -0.140 4.416 4.556 0.001 0.000 0.292 203 H C 2.049 177.265 175.328 -0.186 0.000 1.049 203 H CA 1.540 57.598 56.048 0.016 0.000 1.334 203 H CB 0.128 29.939 29.762 0.082 0.000 1.404 203 H HN 0.189 nan 8.280 nan 0.000 0.544 204 M N -0.447 118.906 119.600 -0.412 0.000 2.115 204 M HA 0.076 4.556 4.480 0.001 0.000 0.261 204 M C 0.011 175.789 176.300 -0.871 0.000 1.079 204 M CA 1.361 56.108 55.300 -0.923 0.000 1.143 204 M CB 0.002 31.686 32.600 -1.528 0.000 1.332 204 M HN 0.118 nan 8.290 nan 0.000 0.421 205 F N 1.213 120.932 119.950 -0.385 0.000 2.606 205 F HA 0.316 4.844 4.527 0.001 0.000 0.347 205 F C 1.115 176.892 175.800 -0.038 0.000 1.207 205 F CA -0.388 57.463 58.000 -0.249 0.000 1.306 205 F CB -0.804 37.962 39.000 -0.389 0.000 1.657 205 F HN 0.116 nan 8.300 nan 0.000 0.606 206 K N 0.723 121.125 120.400 0.003 0.000 2.044 206 K HA -0.156 4.164 4.320 0.001 0.000 0.210 206 K C 0.585 177.232 176.600 0.079 0.000 1.049 206 K CA 1.259 57.559 56.287 0.022 0.000 0.927 206 K CB -0.042 32.411 32.500 -0.078 0.000 0.713 206 K HN 0.334 nan 8.250 nan 0.000 0.443 207 K N 1.722 122.171 120.400 0.081 0.000 2.262 207 K HA 0.080 4.401 4.320 0.001 0.000 0.288 207 K C -0.616 176.110 176.600 0.209 0.000 1.090 207 K CA 0.067 56.411 56.287 0.095 0.000 0.918 207 K CB 0.290 32.823 32.500 0.054 0.000 1.139 207 K HN 0.225 nan 8.250 nan 0.000 0.462 208 H N 1.750 120.863 119.070 0.071 0.000 3.151 208 H HA 0.003 4.559 4.556 0.001 0.000 0.333 208 H C -0.225 175.115 175.328 0.020 0.000 1.093 208 H CA -0.226 55.884 56.048 0.105 0.000 1.342 208 H CB 1.283 31.212 29.762 0.280 0.000 1.983 208 H HN 0.504 nan 8.280 nan 0.000 0.503 209 E N 2.167 122.097 120.200 -0.451 0.000 2.333 209 E HA -0.087 4.263 4.350 0.001 0.000 0.200 209 E C 1.024 177.471 176.600 -0.254 0.000 1.010 209 E CA 1.675 57.896 56.400 -0.298 0.000 0.841 209 E CB 0.146 29.681 29.700 -0.275 0.000 0.757 209 E HN 0.411 nan 8.360 nan 0.000 0.508 210 C N -0.766 118.437 119.300 -0.162 0.000 3.183 210 C HA 0.430 4.891 4.460 0.001 0.000 0.285 210 C C 2.059 176.541 174.990 -0.847 0.000 1.313 210 C CA -0.279 58.540 59.018 -0.332 0.000 1.711 210 C CB -0.417 27.399 27.740 0.127 0.000 2.135 210 C HN 0.443 nan 8.230 nan 0.000 0.651 211 A N 0.915 123.359 122.820 -0.626 0.000 2.259 211 A HA -0.086 4.234 4.320 0.001 0.000 0.212 211 A C 2.018 179.311 177.584 -0.486 0.000 1.178 211 A CA 1.581 53.158 52.037 -0.766 0.000 0.734 211 A CB -0.404 18.487 19.000 -0.181 0.000 0.774 211 A HN 0.550 nan 8.150 nan 0.000 0.481 212 S N -0.656 114.801 115.700 -0.404 0.000 2.474 212 S HA -0.055 4.415 4.470 0.001 0.000 0.235 212 S C 1.206 175.827 174.600 0.036 0.000 0.997 212 S CA 0.669 58.810 58.200 -0.099 0.000 0.949 212 S CB -0.584 62.600 63.200 -0.027 0.000 0.766 212 S HN 0.716 nan 8.310 nan 0.000 0.517 213 F N 1.665 121.570 119.950 -0.076 0.000 2.494 213 F HA -0.011 4.516 4.527 0.000 0.000 0.298 213 F C 2.451 178.308 175.800 0.096 0.000 1.106 213 F CA 0.027 58.059 58.000 0.053 0.000 1.452 213 F CB -0.083 38.962 39.000 0.075 0.000 1.085 213 F HN 0.063 nan 8.300 nan 0.000 0.569 214 R N 0.064 120.643 120.500 0.131 0.000 2.092 214 R HA -0.120 4.221 4.340 0.001 0.000 0.231 214 R C 0.033 176.396 176.300 0.105 0.000 1.119 214 R CA 0.516 56.673 56.100 0.095 0.000 0.970 214 R CB -1.071 29.213 30.300 -0.027 0.000 0.864 214 R HN 0.249 nan 8.270 nan 0.000 0.440 215 Y N 0.984 121.371 120.300 0.144 0.000 2.846 215 Y HA -0.036 4.514 4.550 0.001 0.000 0.352 215 Y C 1.781 177.780 175.900 0.166 0.000 1.298 215 Y CA 1.015 59.198 58.100 0.138 0.000 1.634 215 Y CB -0.313 38.220 38.460 0.122 0.000 1.214 215 Y HN 0.436 nan 8.280 nan 0.000 0.529 216 G N 1.701 110.672 108.800 0.286 0.000 2.317 216 G HA2 -0.366 3.595 3.960 0.001 0.000 0.227 216 G HA3 -0.366 3.595 3.960 0.001 0.000 0.227 216 G C 1.133 176.208 174.900 0.293 0.000 1.042 216 G CA 0.470 45.726 45.100 0.260 0.000 0.623 216 G HN 0.580 nan 8.290 nan 0.000 0.509 217 T N 0.372 115.083 114.554 0.263 0.000 3.148 217 T HA 0.367 4.718 4.350 0.001 0.000 0.253 217 T C 2.080 176.913 174.700 0.222 0.000 1.134 217 T CA 1.029 63.266 62.100 0.227 0.000 1.051 217 T CB -0.172 68.796 68.868 0.167 0.000 0.959 217 T HN 0.465 nan 8.240 nan 0.000 0.525 218 I N 1.202 121.899 120.570 0.212 0.000 3.059 218 I HA -0.011 4.159 4.170 0.001 0.000 0.270 218 I C 1.864 178.095 176.117 0.189 0.000 1.238 218 I CA 0.722 62.132 61.300 0.183 0.000 1.478 218 I CB 0.238 38.318 38.000 0.132 0.000 1.097 218 I HN 0.160 nan 8.210 nan 0.000 0.455 219 V N -1.879 118.163 119.914 0.212 0.000 3.573 219 V HA 0.024 4.144 4.120 0.001 0.000 0.270 219 V C 1.994 178.230 176.094 0.236 0.000 1.221 219 V CA 1.092 63.499 62.300 0.179 0.000 1.163 219 V CB -0.812 31.073 31.823 0.103 0.000 0.847 219 V HN 0.462 nan 8.190 nan 0.000 0.468 220 S N 0.093 115.983 115.700 0.317 0.000 2.470 220 S HA 0.079 4.549 4.470 0.001 0.000 0.225 220 S C 1.292 176.012 174.600 0.201 0.000 1.006 220 S CA 0.041 58.425 58.200 0.307 0.000 0.934 220 S CB -0.353 62.990 63.200 0.238 0.000 0.778 220 S HN 0.669 nan 8.310 nan 0.000 0.517 221 R N 0.589 121.172 120.500 0.138 0.000 2.316 221 R HA 0.294 4.634 4.340 0.001 0.000 0.314 221 R C -0.810 175.405 176.300 -0.140 0.000 1.069 221 R CA -0.295 55.659 56.100 -0.244 0.000 0.959 221 R CB -0.626 29.578 30.300 -0.161 0.000 0.987 221 R HN 0.340 nan 8.270 nan 0.000 0.446 222 F N 1.186 121.005 119.950 -0.219 0.000 3.084 222 F HA -0.326 4.202 4.527 0.000 0.000 0.286 222 F C 0.537 176.331 175.800 -0.010 0.000 0.855 222 F CA 0.832 58.768 58.000 -0.106 0.000 1.091 222 F CB -0.911 38.037 39.000 -0.088 0.000 1.177 222 F HN 0.587 nan 8.300 nan 0.000 0.542 223 K N 2.737 123.208 120.400 0.119 0.000 2.511 223 K HA -0.064 4.257 4.320 0.001 0.000 0.280 223 K C 0.944 177.630 176.600 0.143 0.000 1.008 223 K CA 0.850 57.219 56.287 0.137 0.000 1.050 223 K CB 0.245 32.831 32.500 0.144 0.000 0.889 223 K HN 0.448 nan 8.250 nan 0.000 0.484 224 D N 2.554 123.033 120.400 0.132 0.000 2.745 224 D HA -0.223 4.417 4.640 0.001 0.000 0.225 224 D C -0.568 175.832 176.300 0.166 0.000 1.212 224 D CA 0.376 54.451 54.000 0.125 0.000 0.632 224 D CB -2.028 38.830 40.800 0.096 0.000 0.994 224 D HN 0.374 nan 8.370 nan 0.000 0.407 225 C N -0.023 119.397 119.300 0.200 0.000 2.660 225 C HA 0.602 5.063 4.460 0.001 0.000 0.265 225 C C 2.218 177.317 174.990 0.182 0.000 1.573 225 C CA -0.016 59.145 59.018 0.239 0.000 1.751 225 C CB -0.258 27.656 27.740 0.289 0.000 3.033 225 C HN 0.670 nan 8.230 nan 0.000 0.511 226 A N 1.173 124.092 122.820 0.166 0.000 1.940 226 A HA 0.016 4.337 4.320 0.001 0.000 0.219 226 A C 2.355 180.107 177.584 0.281 0.000 1.176 226 A CA 2.094 54.240 52.037 0.182 0.000 0.631 226 A CB -0.473 18.619 19.000 0.153 0.000 0.814 226 A HN 0.672 nan 8.150 nan 0.000 0.446 227 A N -0.418 122.586 122.820 0.307 0.000 1.940 227 A HA -0.095 4.225 4.320 0.001 0.000 0.219 227 A C 2.190 180.002 177.584 0.381 0.000 1.176 227 A CA 1.510 53.810 52.037 0.438 0.000 0.631 227 A CB -0.566 18.623 19.000 0.315 0.000 0.814 227 A HN 0.512 nan 8.150 nan 0.000 0.446 228 L N -0.910 120.454 121.223 0.235 0.000 2.046 228 L HA -0.195 4.145 4.340 0.001 0.000 0.208 228 L C 2.991 179.968 176.870 0.177 0.000 1.077 228 L CA 1.181 56.127 54.840 0.175 0.000 0.747 228 L CB -0.365 41.716 42.059 0.037 0.000 0.896 228 L HN 0.454 nan 8.230 nan 0.000 0.432 229 A N -1.038 121.843 122.820 0.102 0.000 1.972 229 A HA -0.237 4.083 4.320 0.001 0.000 0.219 229 A C 2.331 180.021 177.584 0.176 0.000 1.169 229 A CA 2.094 54.162 52.037 0.052 0.000 0.635 229 A CB -0.846 18.163 19.000 0.016 0.000 0.810 229 A HN 0.521 nan 8.150 nan 0.000 0.446 230 T N -3.020 111.717 114.554 0.305 0.000 3.055 230 T HA -0.063 4.287 4.350 0.001 0.000 0.265 230 T C 1.537 176.478 174.700 0.402 0.000 1.111 230 T CA 1.299 63.584 62.100 0.309 0.000 1.118 230 T CB -0.422 68.575 68.868 0.215 0.000 0.909 230 T HN 0.316 nan 8.240 nan 0.000 0.501 231 F N 2.109 122.298 119.950 0.398 0.000 2.163 231 F HA 0.286 4.814 4.527 0.001 0.000 0.297 231 F C 2.324 178.249 175.800 0.207 0.000 1.094 231 F CA 0.866 59.123 58.000 0.429 0.000 1.290 231 F CB -0.885 38.347 39.000 0.386 0.000 1.017 231 F HN 0.230 nan 8.300 nan 0.000 0.483 232 G N -1.017 107.793 108.800 0.017 0.000 2.446 232 G HA2 -0.371 3.590 3.960 0.001 0.000 0.217 232 G HA3 -0.371 3.590 3.960 0.001 0.000 0.217 232 G C 1.561 176.426 174.900 -0.059 0.000 1.168 232 G CA 1.240 46.269 45.100 -0.118 0.000 0.771 232 G HN 0.515 nan 8.290 nan 0.000 0.551 233 H N 0.184 119.213 119.070 -0.068 0.000 2.387 233 H HA 0.009 4.566 4.556 0.001 0.000 0.299 233 H C 2.289 177.550 175.328 -0.111 0.000 1.090 233 H CA 1.376 57.376 56.048 -0.079 0.000 1.332 233 H CB -0.327 29.401 29.762 -0.057 0.000 1.386 233 H HN 0.227 nan 8.280 nan 0.000 0.516 234 L N -0.396 120.693 121.223 -0.223 0.000 2.131 234 L HA -0.125 4.215 4.340 0.001 0.000 0.210 234 L C 2.340 179.050 176.870 -0.266 0.000 1.092 234 L CA 1.405 56.063 54.840 -0.303 0.000 0.759 234 L CB -0.923 41.070 42.059 -0.111 0.000 0.903 234 L HN 0.435 nan 8.230 nan 0.000 0.435 235 C N -0.240 118.919 119.300 -0.234 0.000 2.462 235 C HA -0.098 4.362 4.460 0.001 0.000 0.278 235 C C 2.635 177.515 174.990 -0.184 0.000 1.253 235 C CA 0.543 59.436 59.018 -0.207 0.000 1.713 235 C CB -0.785 26.797 27.740 -0.263 0.000 2.049 235 C HN 0.464 nan 8.230 nan 0.000 0.477 236 K N 0.881 121.177 120.400 -0.173 0.000 2.209 236 K HA 0.006 4.327 4.320 0.001 0.000 0.204 236 K C 1.736 178.234 176.600 -0.171 0.000 1.048 236 K CA 1.083 57.292 56.287 -0.131 0.000 0.940 236 K CB -0.476 31.988 32.500 -0.060 0.000 0.729 236 K HN 0.492 nan 8.250 nan 0.000 0.451 237 I N 1.372 121.773 120.570 -0.283 0.000 2.277 237 I HA -0.166 4.004 4.170 0.001 0.000 0.243 237 I C 2.363 178.305 176.117 -0.292 0.000 1.094 237 I CA 1.662 62.776 61.300 -0.310 0.000 1.393 237 I CB -1.315 36.403 38.000 -0.470 0.000 1.078 237 I HN 0.226 nan 8.210 nan 0.000 0.417 238 T N -1.333 113.024 114.554 -0.328 0.000 2.995 238 T HA 0.029 4.379 4.350 0.001 0.000 0.269 238 T C 1.692 176.267 174.700 -0.210 0.000 1.091 238 T CA 0.882 62.783 62.100 -0.330 0.000 1.128 238 T CB -0.354 68.291 68.868 -0.372 0.000 0.891 238 T HN 0.515 nan 8.240 nan 0.000 0.492 239 G N 1.450 110.150 108.800 -0.165 0.000 2.166 239 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 239 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 239 G C 0.103 174.959 174.900 -0.075 0.000 0.986 239 G CA 0.637 45.670 45.100 -0.111 0.000 0.683 239 G HN 0.598 nan 8.290 nan 0.000 0.527 240 M N 0.987 120.549 119.600 -0.063 0.000 2.227 240 M HA 0.435 4.915 4.480 0.001 0.000 0.316 240 M C 1.484 177.788 176.300 0.006 0.000 1.144 240 M CA 0.113 55.414 55.300 0.002 0.000 1.121 240 M CB 1.058 33.699 32.600 0.068 0.000 1.440 240 M HN 0.479 nan 8.290 nan 0.000 0.473 241 S N -0.155 115.569 115.700 0.040 0.000 2.580 241 S HA -0.009 4.462 4.470 0.001 0.000 0.266 241 S C 1.025 175.658 174.600 0.055 0.000 1.354 241 S CA 0.094 58.317 58.200 0.038 0.000 1.008 241 S CB 1.018 64.254 63.200 0.059 0.000 0.898 241 S HN 0.807 nan 8.310 nan 0.000 0.555 242 T N 0.991 115.567 114.554 0.037 0.000 2.746 242 T HA -0.131 4.219 4.350 0.001 0.000 0.267 242 T C 1.783 176.624 174.700 0.235 0.000 1.039 242 T CA 1.826 63.970 62.100 0.073 0.000 1.142 242 T CB -0.728 68.180 68.868 0.067 0.000 0.866 242 T HN 0.814 nan 8.240 nan 0.000 0.444 243 E N 0.776 121.083 120.200 0.179 0.000 2.072 243 E HA -0.143 4.208 4.350 0.001 0.000 0.191 243 E C 1.773 178.484 176.600 0.186 0.000 0.985 243 E CA 1.474 57.980 56.400 0.176 0.000 0.801 243 E CB -0.708 29.063 29.700 0.118 0.000 0.750 243 E HN 0.526 nan 8.360 nan 0.000 0.452 244 D N 1.037 121.547 120.400 0.183 0.000 2.178 244 D HA -0.089 4.551 4.640 0.001 0.000 0.201 244 D C 2.078 178.581 176.300 0.339 0.000 0.980 244 D CA 0.894 55.032 54.000 0.230 0.000 0.842 244 D CB 0.087 41.012 40.800 0.209 0.000 0.948 244 D HN 0.012 nan 8.370 nan 0.000 0.472 245 V N 0.443 120.557 119.914 0.333 0.000 2.358 245 V HA -0.223 3.897 4.120 0.001 0.000 0.246 245 V C 2.321 178.684 176.094 0.448 0.000 1.047 245 V CA 1.865 64.424 62.300 0.431 0.000 1.035 245 V CB -0.769 31.308 31.823 0.422 0.000 0.658 245 V HN 0.272 nan 8.190 nan 0.000 0.452 246 T N 0.398 115.191 114.554 0.398 0.000 2.737 246 T HA -0.226 4.125 4.350 0.001 0.000 0.269 246 T C 1.921 176.707 174.700 0.145 0.000 1.040 246 T CA 2.164 64.424 62.100 0.267 0.000 1.142 246 T CB -0.556 68.428 68.868 0.194 0.000 0.861 246 T HN 0.763 nan 8.240 nan 0.000 0.456 247 T N -2.176 112.457 114.554 0.132 0.000 3.072 247 T HA -0.049 4.302 4.350 0.001 0.000 0.266 247 T C 1.339 175.979 174.700 -0.100 0.000 1.127 247 T CA 0.234 62.336 62.100 0.004 0.000 1.107 247 T CB -0.547 68.307 68.868 -0.023 0.000 0.910 247 T HN 0.537 nan 8.240 nan 0.000 0.513 248 W N 1.163 122.403 121.300 -0.099 0.000 3.290 248 W HA 0.501 5.161 4.660 0.001 0.000 0.287 248 W C 0.113 176.495 176.519 -0.230 0.000 1.288 248 W CA -1.026 56.174 57.345 -0.241 0.000 1.725 248 W CB -0.054 28.965 29.460 -0.734 0.000 1.103 248 W HN 0.178 nan 8.180 nan 0.000 0.670 249 I N 1.721 122.230 120.570 -0.102 0.000 2.452 249 I HA -0.041 4.129 4.170 0.001 0.000 0.287 249 I C 0.705 176.653 176.117 -0.283 0.000 1.079 249 I CA 0.514 61.556 61.300 -0.429 0.000 1.387 249 I CB 0.712 38.515 38.000 -0.328 0.000 1.404 249 I HN -0.095 nan 8.210 nan 0.000 0.522 250 L N 5.941 126.976 121.223 -0.314 0.000 2.966 250 L HA 0.296 4.637 4.340 0.001 0.000 0.262 250 L C -0.314 176.485 176.870 -0.118 0.000 1.165 250 L CA -0.062 54.692 54.840 -0.144 0.000 0.978 250 L CB -0.057 41.984 42.059 -0.030 0.000 1.337 250 L HN 0.551 nan 8.230 nan 0.000 0.563 251 N N -0.357 118.233 118.700 -0.184 0.000 2.354 251 N HA 0.292 5.033 4.740 0.001 0.000 0.287 251 N C 0.620 176.069 175.510 -0.100 0.000 1.016 251 N CA -0.777 52.206 53.050 -0.112 0.000 0.871 251 N CB 1.635 40.061 38.487 -0.102 0.000 1.299 251 N HN -0.142 nan 8.380 nan 0.000 0.482 252 R N 1.794 122.258 120.500 -0.061 0.000 2.133 252 R HA -0.207 4.133 4.340 0.001 0.000 0.245 252 R C 1.039 177.309 176.300 -0.050 0.000 1.137 252 R CA 1.790 57.860 56.100 -0.050 0.000 0.947 252 R CB -0.307 29.973 30.300 -0.033 0.000 0.865 252 R HN 0.757 nan 8.270 nan 0.000 0.437 253 E N 0.007 120.181 120.200 -0.042 0.000 2.418 253 E HA -0.063 4.287 4.350 0.001 0.000 0.197 253 E C 1.939 178.530 176.600 -0.015 0.000 1.026 253 E CA 0.660 57.043 56.400 -0.028 0.000 0.862 253 E CB -0.134 29.551 29.700 -0.025 0.000 0.799 253 E HN 0.197 nan 8.360 nan 0.000 0.518 254 V N 1.355 121.243 119.914 -0.043 0.000 2.725 254 V HA -0.015 4.105 4.120 0.001 0.000 0.247 254 V C 2.482 178.549 176.094 -0.044 0.000 1.058 254 V CA 1.219 63.505 62.300 -0.023 0.000 1.080 254 V CB -0.317 31.402 31.823 -0.172 0.000 0.713 254 V HN 0.320 nan 8.190 nan 0.000 0.465 255 A N 0.287 123.056 122.820 -0.086 0.000 1.877 255 A HA -0.237 4.084 4.320 0.001 0.000 0.216 255 A C 1.972 179.517 177.584 -0.065 0.000 1.186 255 A CA 2.016 54.005 52.037 -0.080 0.000 0.620 255 A CB -0.607 18.347 19.000 -0.076 0.000 0.822 255 A HN 0.502 nan 8.150 nan 0.000 0.443 256 D N -0.104 120.266 120.400 -0.049 0.000 2.106 256 D HA -0.170 4.470 4.640 0.001 0.000 0.191 256 D C 1.912 178.183 176.300 -0.049 0.000 0.997 256 D CA 1.746 55.722 54.000 -0.040 0.000 0.834 256 D CB -0.489 40.294 40.800 -0.028 0.000 0.956 256 D HN 0.668 nan 8.370 nan 0.000 0.448 257 E N -0.371 119.802 120.200 -0.046 0.000 2.110 257 E HA -0.161 4.189 4.350 0.001 0.000 0.193 257 E C 1.945 178.450 176.600 -0.158 0.000 0.988 257 E CA 0.593 56.953 56.400 -0.068 0.000 0.804 257 E CB -0.071 29.626 29.700 -0.005 0.000 0.745 257 E HN 0.089 nan 8.360 nan 0.000 0.458 258 M N 0.514 120.000 119.600 -0.190 0.000 2.086 258 M HA -0.148 4.333 4.480 0.001 0.000 0.261 258 M C 2.108 178.301 176.300 -0.179 0.000 1.067 258 M CA 1.331 56.463 55.300 -0.280 0.000 1.116 258 M CB -0.214 32.245 32.600 -0.236 0.000 1.348 258 M HN -0.046 nan 8.290 nan 0.000 0.407 259 V N 0.178 120.028 119.914 -0.106 0.000 2.287 259 V HA -0.340 3.781 4.120 0.001 0.000 0.248 259 V C 2.434 178.506 176.094 -0.038 0.000 1.053 259 V CA 2.401 64.664 62.300 -0.062 0.000 1.027 259 V CB -1.065 30.732 31.823 -0.043 0.000 0.646 259 V HN 0.665 nan 8.190 nan 0.000 0.447 260 Q N -0.781 119.000 119.800 -0.033 0.000 2.135 260 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 260 Q C 2.169 178.181 176.000 0.021 0.000 0.981 260 Q CA 1.913 57.725 55.803 0.015 0.000 0.856 260 Q CB -0.110 28.617 28.738 -0.018 0.000 0.902 260 Q HN 0.589 nan 8.270 nan 0.000 0.425 261 M N -0.902 118.668 119.600 -0.050 0.000 2.492 261 M HA -0.023 4.458 4.480 0.001 0.000 0.262 261 M C 1.086 177.467 176.300 0.134 0.000 1.090 261 M CA 0.564 55.870 55.300 0.011 0.000 1.110 261 M CB 0.375 32.906 32.600 -0.115 0.000 1.407 261 M HN 0.261 nan 8.290 nan 0.000 0.470 262 M N -0.222 119.404 119.600 0.045 0.000 2.313 262 M HA 0.236 4.716 4.480 0.001 0.000 0.273 262 M C -0.021 176.318 176.300 0.064 0.000 1.049 262 M CA -0.266 55.068 55.300 0.058 0.000 1.004 262 M CB -0.493 32.097 32.600 -0.017 0.000 1.461 262 M HN 0.141 nan 8.290 nan 0.000 0.514 263 L N 3.830 125.079 121.223 0.043 0.000 2.678 263 L HA 0.007 4.348 4.340 0.001 0.000 0.285 263 L C -2.065 174.801 176.870 -0.006 0.000 1.233 263 L CA -0.246 54.568 54.840 -0.043 0.000 0.920 263 L CB -0.120 41.806 42.059 -0.221 0.000 1.176 263 L HN -0.006 nan 8.230 nan 0.000 0.495 264 P HA 0.255 nan 4.420 nan 0.000 0.273 264 P C 0.348 177.677 177.300 0.047 0.000 1.250 264 P CA 0.498 63.616 63.100 0.030 0.000 0.793 264 P CB 0.484 32.194 31.700 0.016 0.000 1.011 265 G N 0.121 108.971 108.800 0.083 0.000 2.179 265 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 265 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 265 G C 0.623 175.672 174.900 0.249 0.000 1.010 265 G CA -0.061 45.115 45.100 0.128 0.000 0.736 265 G HN 0.495 nan 8.290 nan 0.000 0.513 266 Q N -0.347 119.611 119.800 0.265 0.000 2.247 266 Q HA 0.215 4.555 4.340 0.001 0.000 0.211 266 Q C 1.096 177.331 176.000 0.391 0.000 0.861 266 Q CA 0.578 56.646 55.803 0.440 0.000 0.949 266 Q CB 0.199 29.213 28.738 0.461 0.000 1.115 266 Q HN 0.839 nan 8.270 nan 0.000 0.507 267 E N 0.476 120.765 120.200 0.149 0.000 2.539 267 E HA -0.240 4.110 4.350 0.001 0.000 0.253 267 E C 0.961 177.600 176.600 0.064 0.000 1.145 267 E CA 0.634 57.023 56.400 -0.017 0.000 0.738 267 E CB -1.887 27.583 29.700 -0.384 0.000 1.308 267 E HN 0.566 nan 8.360 nan 0.000 0.409 268 I N -1.360 119.280 120.570 0.116 0.000 2.394 268 I HA -0.170 4.000 4.170 0.001 0.000 0.251 268 I C 1.784 177.963 176.117 0.102 0.000 1.136 268 I CA 1.824 63.185 61.300 0.101 0.000 1.425 268 I CB -0.211 37.818 38.000 0.047 0.000 1.079 268 I HN -0.010 nan 8.210 nan 0.000 0.425 269 D N 0.957 121.404 120.400 0.078 0.000 2.339 269 D HA 0.009 4.650 4.640 0.001 0.000 0.217 269 D C 0.646 176.973 176.300 0.045 0.000 1.050 269 D CA 0.026 54.065 54.000 0.065 0.000 0.856 269 D CB -0.095 40.740 40.800 0.058 0.000 0.922 269 D HN 0.374 nan 8.370 nan 0.000 0.518 270 K N 0.311 120.729 120.400 0.031 0.000 2.218 270 K HA 0.420 4.741 4.320 0.001 0.000 0.276 270 K C 1.001 177.607 176.600 0.010 0.000 1.022 270 K CA -0.111 56.173 56.287 -0.004 0.000 0.946 270 K CB 1.639 34.107 32.500 -0.054 0.000 1.000 270 K HN -0.050 nan 8.250 nan 0.000 0.468 271 A N 3.749 126.559 122.820 -0.017 0.000 1.848 271 A HA -0.165 4.156 4.320 0.001 0.000 0.217 271 A C 0.355 177.943 177.584 0.008 0.000 1.220 271 A CA 1.659 53.682 52.037 -0.023 0.000 0.645 271 A CB -0.169 18.768 19.000 -0.105 0.000 0.842 271 A HN 0.799 nan 8.150 nan 0.000 0.451 272 D N -0.428 119.941 120.400 -0.052 0.000 2.517 272 D HA 0.390 5.030 4.640 0.001 0.000 0.301 272 D C -0.624 175.794 176.300 0.196 0.000 1.202 272 D CA 0.139 54.151 54.000 0.021 0.000 0.910 272 D CB 0.820 41.393 40.800 -0.378 0.000 1.021 272 D HN 0.261 nan 8.370 nan 0.000 0.499 273 S N 0.194 115.955 115.700 0.102 0.000 2.718 273 S HA 0.309 4.779 4.470 0.001 0.000 0.300 273 S C 0.767 175.453 174.600 0.144 0.000 1.117 273 S CA -0.445 57.782 58.200 0.046 0.000 1.002 273 S CB 1.040 64.219 63.200 -0.035 0.000 1.092 273 S HN 0.251 nan 8.310 nan 0.000 0.542 274 Y N 1.139 121.673 120.300 0.389 0.000 2.516 274 Y HA 0.035 4.585 4.550 0.001 0.000 0.291 274 Y C 2.382 178.563 175.900 0.470 0.000 1.131 274 Y CA 0.502 58.934 58.100 0.552 0.000 1.281 274 Y CB -0.053 38.764 38.460 0.594 0.000 1.013 274 Y HN 0.582 nan 8.280 nan 0.000 0.554 275 M N 1.481 121.409 119.600 0.547 0.000 2.088 275 M HA -0.183 4.297 4.480 0.001 0.000 0.256 275 M C -1.105 175.192 176.300 -0.005 0.000 1.071 275 M CA 2.175 57.678 55.300 0.338 0.000 1.097 275 M CB -1.526 31.253 32.600 0.298 0.000 1.315 275 M HN 0.047 nan 8.290 nan 0.000 0.406 276 P HA -0.109 nan 4.420 nan 0.000 0.225 276 P C -0.024 176.764 177.300 -0.854 0.000 1.148 276 P CA 1.291 63.726 63.100 -1.108 0.000 0.779 276 P CB -0.322 30.265 31.700 -1.856 0.000 0.780 277 Y N -1.160 119.077 120.300 -0.105 0.000 2.720 277 Y HA 0.209 4.759 4.550 0.001 0.000 0.277 277 Y C 1.681 177.599 175.900 0.030 0.000 1.144 277 Y CA -0.734 57.293 58.100 -0.120 0.000 1.221 277 Y CB -1.139 37.129 38.460 -0.321 0.000 1.163 277 Y HN -0.155 nan 8.280 nan 0.000 0.537 278 L N -2.318 119.003 121.223 0.165 0.000 2.079 278 L HA -0.162 4.178 4.340 0.001 0.000 0.210 278 L C 1.665 178.589 176.870 0.090 0.000 1.081 278 L CA 1.759 56.693 54.840 0.157 0.000 0.752 278 L CB -0.618 41.537 42.059 0.160 0.000 0.896 278 L HN 0.090 nan 8.230 nan 0.000 0.433 279 I N 0.378 120.999 120.570 0.085 0.000 2.277 279 I HA -0.140 4.030 4.170 0.001 0.000 0.243 279 I C 2.006 178.160 176.117 0.062 0.000 1.094 279 I CA 1.268 62.610 61.300 0.070 0.000 1.393 279 I CB -1.140 36.914 38.000 0.090 0.000 1.078 279 I HN 0.318 nan 8.210 nan 0.000 0.417 280 D N 0.179 120.599 120.400 0.034 0.000 2.234 280 D HA -0.088 4.552 4.640 0.001 0.000 0.205 280 D C 1.906 178.198 176.300 -0.013 0.000 0.962 280 D CA 0.771 54.756 54.000 -0.025 0.000 0.855 280 D CB -0.097 40.632 40.800 -0.117 0.000 0.951 280 D HN 0.140 nan 8.370 nan 0.000 0.500 281 F N 0.365 120.329 119.950 0.023 0.000 2.748 281 F HA 0.192 4.719 4.527 0.001 0.000 0.299 281 F C 1.978 177.709 175.800 -0.114 0.000 1.154 281 F CA 0.435 58.414 58.000 -0.034 0.000 1.446 281 F CB -0.457 38.538 39.000 -0.008 0.000 1.112 281 F HN 0.008 nan 8.300 nan 0.000 0.584 282 G N 0.381 109.222 108.800 0.070 0.000 2.179 282 G HA2 -0.314 3.646 3.960 0.001 0.000 0.257 282 G HA3 -0.314 3.646 3.960 0.001 0.000 0.257 282 G C 1.201 175.967 174.900 -0.223 0.000 1.010 282 G CA 0.548 45.633 45.100 -0.025 0.000 0.736 282 G HN 0.436 nan 8.290 nan 0.000 0.513 283 L N -0.483 120.521 121.223 -0.367 0.000 2.201 283 L HA 0.195 4.536 4.340 0.001 0.000 0.212 283 L C 1.539 178.172 176.870 -0.394 0.000 1.105 283 L CA 1.478 55.822 54.840 -0.827 0.000 0.775 283 L CB -0.127 41.556 42.059 -0.627 0.000 0.913 283 L HN 0.438 nan 8.230 nan 0.000 0.440 284 S N -1.674 113.933 115.700 -0.154 0.000 2.548 284 S HA 0.243 4.713 4.470 0.001 0.000 0.276 284 S C 0.518 175.105 174.600 -0.022 0.000 1.129 284 S CA -0.374 57.791 58.200 -0.058 0.000 0.931 284 S CB 1.953 65.137 63.200 -0.027 0.000 1.068 284 S HN 0.053 nan 8.310 nan 0.000 0.480 285 S N 2.967 118.660 115.700 -0.012 0.000 2.436 285 S HA 0.205 4.675 4.470 0.001 0.000 0.228 285 S C 0.411 175.010 174.600 -0.002 0.000 1.014 285 S CA 0.839 59.040 58.200 0.002 0.000 0.950 285 S CB -0.211 62.992 63.200 0.005 0.000 0.784 285 S HN 0.647 nan 8.310 nan 0.000 0.504 286 K N 0.962 121.347 120.400 -0.026 0.000 2.565 286 K HA 0.427 4.748 4.320 0.001 0.000 0.249 286 K C -1.105 175.449 176.600 -0.077 0.000 0.958 286 K CA -0.250 56.013 56.287 -0.040 0.000 0.806 286 K CB 1.866 34.335 32.500 -0.052 0.000 1.194 286 K HN 0.012 nan 8.250 nan 0.000 0.434 287 S N 5.015 120.690 115.700 -0.042 0.000 2.505 287 S HA 0.274 4.744 4.470 0.001 0.000 0.276 287 S C -1.549 172.944 174.600 -0.178 0.000 1.274 287 S CA -1.429 56.747 58.200 -0.041 0.000 1.053 287 S CB 0.646 63.899 63.200 0.089 0.000 0.919 287 S HN 0.592 nan 8.310 nan 0.000 0.490 288 P HA 0.019 nan 4.420 nan 0.000 0.233 288 P C -0.064 176.935 177.300 -0.501 0.000 1.167 288 P CA 0.801 63.538 63.100 -0.605 0.000 0.770 288 P CB -0.111 30.930 31.700 -1.099 0.000 0.837 289 Y N -0.232 120.057 120.300 -0.019 0.000 2.458 289 Y HA 0.160 4.711 4.550 0.001 0.000 0.256 289 Y C 1.588 177.515 175.900 0.045 0.000 1.159 289 Y CA -0.486 57.631 58.100 0.029 0.000 1.261 289 Y CB -0.484 38.026 38.460 0.083 0.000 1.119 289 Y HN -0.072 nan 8.280 nan 0.000 0.524 290 S N -1.097 114.673 115.700 0.116 0.000 2.593 290 S HA 0.061 4.532 4.470 0.001 0.000 0.269 290 S C 1.627 176.268 174.600 0.068 0.000 1.334 290 S CA 0.008 58.262 58.200 0.090 0.000 1.015 290 S CB 1.684 64.911 63.200 0.046 0.000 0.912 290 S HN 0.234 nan 8.310 nan 0.000 0.541 291 S N 0.943 116.659 115.700 0.026 0.000 2.383 291 S HA -0.129 4.342 4.470 0.001 0.000 0.227 291 S C 1.876 176.460 174.600 -0.026 0.000 1.026 291 S CA 1.292 59.456 58.200 -0.060 0.000 0.981 291 S CB -1.066 61.915 63.200 -0.364 0.000 0.818 291 S HN 1.115 nan 8.310 nan 0.000 0.472 292 V N -0.899 119.004 119.914 -0.019 0.000 2.759 292 V HA 0.130 4.250 4.120 0.001 0.000 0.256 292 V C 1.804 177.902 176.094 0.007 0.000 1.080 292 V CA 1.418 63.717 62.300 -0.002 0.000 1.101 292 V CB -0.543 31.280 31.823 -0.000 0.000 0.698 292 V HN 0.217 nan 8.190 nan 0.000 0.477 293 K N 0.786 121.190 120.400 0.006 0.000 2.358 293 K HA 0.261 4.581 4.320 0.001 0.000 0.197 293 K C 0.227 176.835 176.600 0.014 0.000 1.025 293 K CA 0.147 56.430 56.287 -0.007 0.000 1.104 293 K CB 0.193 32.666 32.500 -0.045 0.000 0.855 293 K HN 0.580 nan 8.250 nan 0.000 0.531 294 N N 0.985 119.724 118.700 0.064 0.000 2.642 294 N HA 0.140 4.880 4.740 0.001 0.000 0.308 294 N C -2.412 173.239 175.510 0.236 0.000 1.914 294 N CA -1.001 52.128 53.050 0.132 0.000 0.893 294 N CB 1.458 40.024 38.487 0.132 0.000 1.322 294 N HN -0.070 nan 8.380 nan 0.000 0.490 295 P HA 0.007 nan 4.420 nan 0.000 0.218 295 P C 1.456 178.909 177.300 0.254 0.000 1.152 295 P CA 0.807 64.022 63.100 0.191 0.000 0.826 295 P CB 0.454 32.204 31.700 0.083 0.000 0.790 296 A N -0.660 122.274 122.820 0.189 0.000 1.877 296 A HA -0.206 4.114 4.320 0.001 0.000 0.216 296 A C 2.146 179.940 177.584 0.350 0.000 1.186 296 A CA 1.531 53.684 52.037 0.192 0.000 0.620 296 A CB -1.858 17.200 19.000 0.096 0.000 0.822 296 A HN 0.179 nan 8.150 nan 0.000 0.443 297 F N -0.160 119.929 119.950 0.231 0.000 2.113 297 F HA -0.141 4.387 4.527 0.001 0.000 0.297 297 F C 2.229 178.277 175.800 0.413 0.000 1.103 297 F CA 2.294 60.479 58.000 0.309 0.000 1.248 297 F CB -0.592 38.534 39.000 0.210 0.000 0.999 297 F HN 0.457 nan 8.300 nan 0.000 0.475 298 H N -0.756 118.554 119.070 0.399 0.000 2.319 298 H HA -0.275 4.281 4.556 0.001 0.000 0.297 298 H C 2.079 177.504 175.328 0.161 0.000 1.097 298 H CA 2.576 58.781 56.048 0.262 0.000 1.285 298 H CB -0.728 29.207 29.762 0.289 0.000 1.368 298 H HN 0.402 nan 8.280 nan 0.000 0.495 299 F N -0.607 119.445 119.950 0.170 0.000 2.084 299 F HA -0.162 4.365 4.527 0.000 0.000 0.296 299 F C 2.227 178.056 175.800 0.049 0.000 1.111 299 F CA 1.711 59.765 58.000 0.090 0.000 1.224 299 F CB -0.755 38.328 39.000 0.139 0.000 0.991 299 F HN 0.342 nan 8.300 nan 0.000 0.471 300 W N 1.488 122.856 121.300 0.115 0.000 2.315 300 W HA -0.125 4.535 4.660 0.001 0.000 0.323 300 W C 2.447 178.843 176.519 -0.205 0.000 1.233 300 W CA 2.795 60.135 57.345 -0.009 0.000 1.267 300 W CB -1.132 28.351 29.460 0.039 0.000 1.160 300 W HN 0.097 nan 8.180 nan 0.000 0.474 301 G N -0.571 108.005 108.800 -0.372 0.000 2.421 301 G HA2 -0.335 3.626 3.960 0.001 0.000 0.216 301 G HA3 -0.335 3.626 3.960 0.001 0.000 0.216 301 G C 1.343 175.929 174.900 -0.523 0.000 1.171 301 G CA 1.295 46.007 45.100 -0.647 0.000 0.775 301 G HN 0.358 nan 8.290 nan 0.000 0.543 302 Q N -0.461 119.072 119.800 -0.445 0.000 2.119 302 Q HA 0.052 4.392 4.340 0.001 0.000 0.201 302 Q C 2.406 178.186 176.000 -0.367 0.000 0.972 302 Q CA 0.887 56.469 55.803 -0.369 0.000 0.847 302 Q CB -0.399 28.093 28.738 -0.409 0.000 0.903 302 Q HN 0.454 nan 8.270 nan 0.000 0.433 303 L N -0.321 120.615 121.223 -0.478 0.000 1.970 303 L HA -0.212 4.128 4.340 0.001 0.000 0.212 303 L C 1.955 178.621 176.870 -0.340 0.000 1.071 303 L CA 2.371 56.966 54.840 -0.410 0.000 0.751 303 L CB -1.059 40.699 42.059 -0.503 0.000 0.889 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 T N 0.166 114.434 114.554 -0.477 0.000 2.665 304 T HA -0.255 4.095 4.350 0.001 0.000 0.268 304 T C 1.920 176.348 174.700 -0.454 0.000 1.035 304 T CA 1.614 63.403 62.100 -0.518 0.000 1.151 304 T CB -0.827 67.574 68.868 -0.779 0.000 0.862 304 T HN 0.567 nan 8.240 nan 0.000 0.438 305 A N 1.156 123.714 122.820 -0.437 0.000 1.908 305 A HA -0.046 4.275 4.320 0.001 0.000 0.218 305 A C 2.278 179.715 177.584 -0.244 0.000 1.181 305 A CA 1.501 53.319 52.037 -0.365 0.000 0.627 305 A CB -0.850 17.954 19.000 -0.325 0.000 0.818 305 A HN 0.411 nan 8.150 nan 0.000 0.445 306 L N -0.487 120.614 121.223 -0.203 0.000 2.017 306 L HA -0.103 4.238 4.340 0.001 0.000 0.208 306 L C 1.982 178.762 176.870 -0.149 0.000 1.073 306 L CA 1.570 56.327 54.840 -0.139 0.000 0.745 306 L CB -0.420 41.576 42.059 -0.105 0.000 0.894 306 L HN 0.267 nan 8.230 nan 0.000 0.432 307 L N -0.560 120.561 121.223 -0.171 0.000 2.447 307 L HA -0.150 4.190 4.340 0.001 0.000 0.225 307 L C 1.688 178.447 176.870 -0.186 0.000 1.148 307 L CA 1.040 55.770 54.840 -0.184 0.000 0.808 307 L CB -1.178 40.781 42.059 -0.168 0.000 0.928 307 L HN 0.329 nan 8.230 nan 0.000 0.448 308 L N -0.980 120.125 121.223 -0.197 0.000 2.741 308 L HA 0.161 4.501 4.340 0.001 0.000 0.237 308 L C 0.744 177.517 176.870 -0.162 0.000 1.178 308 L CA 0.194 54.918 54.840 -0.192 0.000 0.973 308 L CB -0.478 41.415 42.059 -0.277 0.000 1.255 308 L HN 0.168 nan 8.230 nan 0.000 0.498 309 R N -1.675 118.738 120.500 -0.144 0.000 3.854 309 R HA -0.156 4.184 4.340 0.001 0.000 0.352 309 R C 0.586 176.839 176.300 -0.078 0.000 1.156 309 R CA 0.795 56.829 56.100 -0.109 0.000 0.917 309 R CB -2.668 27.571 30.300 -0.102 0.000 1.471 309 R HN 0.257 nan 8.270 nan 0.000 0.521 310 S N -0.027 115.629 115.700 -0.072 0.000 2.537 310 S HA 0.104 4.574 4.470 0.001 0.000 0.286 310 S C 1.659 176.253 174.600 -0.011 0.000 1.299 310 S CA 0.448 58.649 58.200 0.002 0.000 1.067 310 S CB 0.721 63.968 63.200 0.079 0.000 0.864 310 S HN 0.362 nan 8.310 nan 0.000 0.494 311 T N 4.372 118.921 114.554 -0.008 0.000 2.942 311 T HA -0.067 4.284 4.350 0.001 0.000 0.265 311 T C 1.795 176.475 174.700 -0.033 0.000 1.062 311 T CA 0.772 62.856 62.100 -0.026 0.000 1.139 311 T CB -0.190 68.662 68.868 -0.028 0.000 0.883 311 T HN 0.820 nan 8.240 nan 0.000 0.468 312 R N 2.189 122.658 120.500 -0.052 0.000 2.075 312 R HA 0.355 4.695 4.340 0.001 0.000 0.226 312 R C 2.754 179.024 176.300 -0.051 0.000 1.114 312 R CA 0.959 57.013 56.100 -0.077 0.000 0.972 312 R CB -0.995 29.206 30.300 -0.166 0.000 0.869 312 R HN 0.331 nan 8.270 nan 0.000 0.437 313 A N 3.182 125.983 122.820 -0.032 0.000 1.997 313 A HA -0.244 4.076 4.320 0.001 0.000 0.221 313 A C 2.259 179.823 177.584 -0.034 0.000 1.172 313 A CA 1.894 53.910 52.037 -0.036 0.000 0.645 313 A CB -0.717 18.258 19.000 -0.042 0.000 0.813 313 A HN 0.560 nan 8.150 nan 0.000 0.454 314 R N -0.744 119.741 120.500 -0.025 0.000 2.170 314 R HA -0.139 4.201 4.340 0.001 0.000 0.242 314 R C 0.649 176.953 176.300 0.006 0.000 1.145 314 R CA 1.795 57.888 56.100 -0.011 0.000 0.984 314 R CB -0.609 29.683 30.300 -0.013 0.000 0.869 314 R HN 0.470 nan 8.270 nan 0.000 0.455 315 N N 0.444 119.148 118.700 0.007 0.000 2.236 315 N HA 0.191 4.931 4.740 0.001 0.000 0.196 315 N C -0.382 175.157 175.510 0.047 0.000 1.114 315 N CA 0.404 53.468 53.050 0.023 0.000 0.859 315 N CB 1.059 39.554 38.487 0.013 0.000 0.982 315 N HN 0.319 nan 8.380 nan 0.000 0.493 316 A N 1.715 124.567 122.820 0.053 0.000 2.462 316 A HA 0.247 4.567 4.320 0.001 0.000 0.243 316 A C 0.626 178.296 177.584 0.143 0.000 1.076 316 A CA -0.439 51.668 52.037 0.116 0.000 0.773 316 A CB 0.259 19.316 19.000 0.095 0.000 1.010 316 A HN 0.226 nan 8.150 nan 0.000 0.493 317 R N 2.725 123.338 120.500 0.187 0.000 2.590 317 R HA 0.077 4.417 4.340 0.001 0.000 0.274 317 R C -0.310 176.125 176.300 0.224 0.000 1.061 317 R CA 0.059 56.258 56.100 0.165 0.000 1.081 317 R CB 0.083 30.456 30.300 0.123 0.000 0.984 317 R HN 0.767 nan 8.270 nan 0.000 0.448 318 Q N 3.867 123.785 119.800 0.196 0.000 2.337 318 Q HA 0.299 4.639 4.340 0.001 0.000 0.255 318 Q C -2.096 174.041 176.000 0.230 0.000 0.997 318 Q CA -1.970 53.987 55.803 0.257 0.000 0.925 318 Q CB 1.072 29.917 28.738 0.178 0.000 1.212 318 Q HN 0.454 nan 8.270 nan 0.000 0.436 319 P HA 0.180 nan 4.420 nan 0.000 0.276 319 P C -1.062 176.339 177.300 0.169 0.000 1.244 319 P CA -0.351 62.854 63.100 0.175 0.000 0.801 319 P CB 0.884 32.679 31.700 0.160 0.000 1.006 320 D N 0.327 120.790 120.400 0.106 0.000 2.388 320 D HA 0.141 4.781 4.640 0.001 0.000 0.254 320 D C 0.027 176.304 176.300 -0.039 0.000 1.111 320 D CA 0.084 54.140 54.000 0.093 0.000 0.993 320 D CB 0.027 40.874 40.800 0.078 0.000 1.118 320 D HN 0.347 nan 8.370 nan 0.000 0.502 321 D N -0.695 119.654 120.400 -0.086 0.000 2.870 321 D HA -0.155 4.485 4.640 0.001 0.000 0.228 321 D C -0.276 175.873 176.300 -0.252 0.000 1.147 321 D CA 0.663 54.578 54.000 -0.141 0.000 0.757 321 D CB -1.443 39.316 40.800 -0.068 0.000 1.091 321 D HN 0.425 nan 8.370 nan 0.000 0.429 322 I N -4.093 116.167 120.570 -0.516 0.000 3.067 322 I HA 0.488 4.659 4.170 0.001 0.000 0.312 322 I C 0.188 175.860 176.117 -0.741 0.000 1.073 322 I CA -1.127 59.839 61.300 -0.556 0.000 1.016 322 I CB 1.756 39.457 38.000 -0.499 0.000 1.227 322 I HN -0.307 nan 8.210 nan 0.000 0.456 323 E N 1.948 121.884 120.200 -0.441 0.000 1.852 323 E HA 0.146 4.496 4.350 0.001 0.000 0.276 323 E C -0.211 176.247 176.600 -0.237 0.000 1.163 323 E CA -0.050 56.183 56.400 -0.279 0.000 1.117 323 E CB -0.037 29.595 29.700 -0.114 0.000 1.124 323 E HN 0.562 nan 8.360 nan 0.000 0.458 324 Y N 0.670 120.855 120.300 -0.191 0.000 1.993 324 Y HA -0.387 4.164 4.550 0.001 0.000 0.267 324 Y C 3.117 179.042 175.900 0.041 0.000 1.155 324 Y CA 1.693 59.650 58.100 -0.237 0.000 1.105 324 Y CB -0.738 37.621 38.460 -0.168 0.000 0.960 324 Y HN 0.458 nan 8.280 nan 0.000 0.486 325 T N -3.143 111.572 114.554 0.268 0.000 2.699 325 T HA -0.282 4.068 4.350 0.001 0.000 0.268 325 T C 2.027 176.867 174.700 0.233 0.000 1.036 325 T CA 1.735 63.983 62.100 0.245 0.000 1.147 325 T CB -0.971 68.003 68.868 0.177 0.000 0.862 325 T HN 0.279 nan 8.240 nan 0.000 0.446 326 S N 0.327 116.130 115.700 0.171 0.000 2.368 326 S HA 0.051 4.522 4.470 0.001 0.000 0.224 326 S C 1.898 176.628 174.600 0.217 0.000 1.029 326 S CA 0.611 58.909 58.200 0.162 0.000 0.988 326 S CB -0.480 62.774 63.200 0.091 0.000 0.838 326 S HN 0.315 nan 8.310 nan 0.000 0.462 327 L N 1.703 123.071 121.223 0.242 0.000 2.072 327 L HA -0.022 4.318 4.340 0.001 0.000 0.205 327 L C 2.782 179.980 176.870 0.546 0.000 1.079 327 L CA 2.139 57.212 54.840 0.388 0.000 0.752 327 L CB -1.971 40.325 42.059 0.395 0.000 0.906 327 L HN 0.490 nan 8.230 nan 0.000 0.436 328 T N -4.539 110.341 114.554 0.544 0.000 2.737 328 T HA -0.169 4.181 4.350 0.001 0.000 0.265 328 T C 1.849 176.802 174.700 0.423 0.000 1.038 328 T CA 1.711 64.129 62.100 0.530 0.000 1.144 328 T CB -0.909 68.312 68.868 0.588 0.000 0.866 328 T HN 0.175 nan 8.240 nan 0.000 0.434 329 T N 2.218 116.990 114.554 0.363 0.000 2.759 329 T HA -0.007 4.343 4.350 0.001 0.000 0.269 329 T C 2.448 177.291 174.700 0.238 0.000 1.042 329 T CA 1.332 63.613 62.100 0.302 0.000 1.140 329 T CB -0.811 68.240 68.868 0.304 0.000 0.864 329 T HN 0.594 nan 8.240 nan 0.000 0.455 330 A N 1.373 124.376 122.820 0.305 0.000 1.877 330 A HA 0.088 4.408 4.320 0.001 0.000 0.216 330 A C 2.642 180.513 177.584 0.479 0.000 1.186 330 A CA 1.950 54.211 52.037 0.374 0.000 0.620 330 A CB -1.419 17.824 19.000 0.404 0.000 0.822 330 A HN 0.513 nan 8.150 nan 0.000 0.443 331 G N -0.357 108.705 108.800 0.437 0.000 2.459 331 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 331 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 331 G C 1.603 176.535 174.900 0.053 0.000 1.183 331 G CA 0.966 46.142 45.100 0.126 0.000 0.776 331 G HN 0.418 nan 8.290 nan 0.000 0.552 332 L N -0.410 120.878 121.223 0.109 0.000 1.971 332 L HA -0.132 4.208 4.340 0.001 0.000 0.215 332 L C 2.807 179.665 176.870 -0.020 0.000 1.072 332 L CA 1.625 56.480 54.840 0.026 0.000 0.758 332 L CB -0.365 41.746 42.059 0.087 0.000 0.889 332 L HN 0.286 nan 8.230 nan 0.000 0.433 333 L N -0.834 120.384 121.223 -0.007 0.000 1.997 333 L HA -0.336 4.005 4.340 0.001 0.000 0.216 333 L C 2.409 179.175 176.870 -0.174 0.000 1.074 333 L CA 2.054 56.862 54.840 -0.052 0.000 0.763 333 L CB -1.046 40.959 42.059 -0.090 0.000 0.890 333 L HN 0.325 nan 8.230 nan 0.000 0.434 334 Y N 0.262 120.381 120.300 -0.302 0.000 2.070 334 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 334 Y C 2.463 177.921 175.900 -0.737 0.000 1.148 334 Y CA 1.586 59.237 58.100 -0.748 0.000 1.125 334 Y CB -1.138 37.075 38.460 -0.412 0.000 0.975 334 Y HN 0.281 nan 8.280 nan 0.000 0.492 335 A N -0.702 121.824 122.820 -0.490 0.000 1.908 335 A HA -0.297 4.023 4.320 0.001 0.000 0.218 335 A C 2.316 179.627 177.584 -0.454 0.000 1.181 335 A CA 1.864 53.613 52.037 -0.480 0.000 0.627 335 A CB -1.717 17.127 19.000 -0.260 0.000 0.818 335 A HN 0.710 nan 8.150 nan 0.000 0.445 336 Y N 0.253 120.213 120.300 -0.566 0.000 2.242 336 Y HA -0.062 4.489 4.550 0.001 0.000 0.291 336 Y C 2.616 177.998 175.900 -0.863 0.000 1.137 336 Y CA 1.203 58.846 58.100 -0.763 0.000 1.181 336 Y CB -0.239 37.914 38.460 -0.510 0.000 0.989 336 Y HN 0.350 nan 8.280 nan 0.000 0.527 337 A N -0.463 121.698 122.820 -1.099 0.000 1.858 337 A HA -0.175 4.145 4.320 0.001 0.000 0.216 337 A C 2.232 179.343 177.584 -0.788 0.000 1.190 337 A CA 2.172 53.370 52.037 -1.397 0.000 0.617 337 A CB -1.321 16.621 19.000 -1.764 0.000 0.827 337 A HN 0.302 nan 8.150 nan 0.000 0.443 338 V N -0.015 119.461 119.914 -0.730 0.000 2.343 338 V HA -0.156 3.964 4.120 0.001 0.000 0.247 338 V C 2.746 178.579 176.094 -0.436 0.000 1.051 338 V CA 1.951 63.936 62.300 -0.525 0.000 1.036 338 V CB -1.539 29.920 31.823 -0.606 0.000 0.654 338 V HN 0.612 nan 8.190 nan 0.000 0.451 339 G N -0.180 108.315 108.800 -0.507 0.000 2.484 339 G HA2 -0.148 3.812 3.960 0.001 0.000 0.218 339 G HA3 -0.148 3.812 3.960 0.001 0.000 0.218 339 G C 1.670 176.329 174.900 -0.402 0.000 1.130 339 G CA 1.172 46.066 45.100 -0.343 0.000 0.784 339 G HN 0.661 nan 8.290 nan 0.000 0.543 340 S N -1.149 114.179 115.700 -0.621 0.000 2.506 340 S HA 0.248 4.718 4.470 0.001 0.000 0.219 340 S C 0.897 175.319 174.600 -0.295 0.000 1.031 340 S CA -0.090 57.804 58.200 -0.511 0.000 0.911 340 S CB 0.507 63.188 63.200 -0.866 0.000 0.812 340 S HN -0.015 nan 8.310 nan 0.000 0.497 341 S N 2.680 118.225 115.700 -0.259 0.000 2.543 341 S HA 0.733 5.203 4.470 0.001 0.000 0.299 341 S C 0.158 174.687 174.600 -0.118 0.000 1.125 341 S CA -0.622 57.502 58.200 -0.127 0.000 1.098 341 S CB 0.682 63.864 63.200 -0.030 0.000 1.063 341 S HN 0.702 nan 8.310 nan 0.000 0.493 342 A N 2.459 125.220 122.820 -0.098 0.000 2.445 342 A HA 0.213 4.533 4.320 0.001 0.000 0.242 342 A C 1.064 178.610 177.584 -0.062 0.000 1.075 342 A CA -0.330 51.657 52.037 -0.082 0.000 0.777 342 A CB 0.192 19.152 19.000 -0.067 0.000 1.013 342 A HN 0.698 nan 8.150 nan 0.000 0.493 343 D N 0.701 121.064 120.400 -0.061 0.000 2.077 343 D HA -0.079 4.562 4.640 0.001 0.000 0.196 343 D C 0.467 176.742 176.300 -0.042 0.000 0.986 343 D CA 0.763 54.734 54.000 -0.047 0.000 0.829 343 D CB -0.219 40.551 40.800 -0.050 0.000 0.983 343 D HN 0.468 nan 8.370 nan 0.000 0.453 344 L N 0.667 121.864 121.223 -0.043 0.000 3.443 344 L HA -0.220 4.120 4.340 0.001 0.000 0.564 344 L C -0.333 176.513 176.870 -0.041 0.000 1.010 344 L CA 0.330 55.147 54.840 -0.040 0.000 1.131 344 L CB -1.631 40.405 42.059 -0.039 0.000 1.030 344 L HN 0.103 nan 8.230 nan 0.000 0.641 345 A N 4.318 127.112 122.820 -0.044 0.000 2.486 345 A HA 0.529 4.849 4.320 0.001 0.000 0.300 345 A C -0.124 177.424 177.584 -0.059 0.000 1.048 345 A CA -0.599 51.407 52.037 -0.052 0.000 0.696 345 A CB 1.636 20.605 19.000 -0.052 0.000 1.278 345 A HN 0.587 nan 8.150 nan 0.000 0.405 346 Q N 0.592 120.353 119.800 -0.065 0.000 2.300 346 Q HA 0.098 4.438 4.340 0.001 0.000 0.280 346 Q C 0.128 176.067 176.000 -0.101 0.000 1.033 346 Q CA 0.245 56.010 55.803 -0.063 0.000 0.903 346 Q CB 0.559 29.257 28.738 -0.066 0.000 1.195 346 Q HN 0.740 nan 8.270 nan 0.000 0.386 347 Q N 2.935 122.662 119.800 -0.122 0.000 2.462 347 Q HA 0.167 4.508 4.340 0.001 0.000 0.224 347 Q C -0.329 175.351 176.000 -0.533 0.000 0.911 347 Q CA 0.790 56.387 55.803 -0.343 0.000 0.925 347 Q CB 0.628 29.129 28.738 -0.395 0.000 1.063 347 Q HN 0.520 nan 8.270 nan 0.000 0.572 348 F N 0.262 120.198 119.950 -0.023 0.000 2.579 348 F HA 0.502 5.030 4.527 0.001 0.000 0.324 348 F C 0.391 176.179 175.800 -0.021 0.000 1.058 348 F CA -1.020 56.969 58.000 -0.019 0.000 0.944 348 F CB 1.711 40.701 39.000 -0.017 0.000 1.245 348 F HN 0.088 nan 8.300 nan 0.000 0.477 349 C N -1.061 118.348 119.300 0.182 0.000 3.316 349 C HA 0.832 5.293 4.460 0.001 0.000 0.360 349 C C -0.750 174.284 174.990 0.072 0.000 1.560 349 C CA -0.871 58.201 59.018 0.090 0.000 1.229 349 C CB 1.400 29.167 27.740 0.044 0.000 1.823 349 C HN 0.602 nan 8.230 nan 0.000 0.440 350 V N 1.754 121.694 119.914 0.045 0.000 2.727 350 V HA 0.623 4.743 4.120 0.001 0.000 0.336 350 V C 1.345 177.457 176.094 0.031 0.000 1.228 350 V CA 0.677 62.998 62.300 0.034 0.000 1.270 350 V CB -0.329 31.508 31.823 0.024 0.000 1.486 350 V HN 2.147 nan 8.190 nan 0.000 0.638 351 G N 1.613 110.433 108.800 0.033 0.000 2.148 351 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 351 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 351 G C -0.095 174.828 174.900 0.038 0.000 0.981 351 G CA 0.452 45.572 45.100 0.032 0.000 0.670 351 G HN 0.722 nan 8.290 nan 0.000 0.528 352 D N 0.412 120.833 120.400 0.035 0.000 2.375 352 D HA 0.471 5.111 4.640 0.001 0.000 0.259 352 D C 0.018 176.324 176.300 0.009 0.000 1.235 352 D CA -0.694 53.329 54.000 0.037 0.000 0.924 352 D CB -0.141 40.678 40.800 0.032 0.000 1.143 352 D HN 0.341 nan 8.370 nan 0.000 0.529 353 N N 1.656 120.363 118.700 0.011 0.000 2.466 353 N HA 0.243 4.983 4.740 0.001 0.000 0.294 353 N C -0.384 175.021 175.510 -0.176 0.000 1.129 353 N CA -0.892 52.133 53.050 -0.042 0.000 0.931 353 N CB 1.322 39.807 38.487 -0.004 0.000 1.193 353 N HN 0.099 nan 8.380 nan 0.000 0.500 354 K N 2.464 122.715 120.400 -0.247 0.000 2.220 354 K HA 0.060 4.380 4.320 0.001 0.000 0.283 354 K C -0.790 175.601 176.600 -0.349 0.000 1.098 354 K CA -0.377 55.621 56.287 -0.480 0.000 0.928 354 K CB -0.404 31.901 32.500 -0.325 0.000 1.214 354 K HN 0.656 nan 8.250 nan 0.000 0.442 355 Y N 0.868 121.164 120.300 -0.005 0.000 2.721 355 Y HA 0.024 4.574 4.550 0.001 0.000 0.329 355 Y C 0.650 176.546 175.900 -0.006 0.000 1.211 355 Y CA -0.398 57.699 58.100 -0.006 0.000 1.512 355 Y CB 0.260 38.717 38.460 -0.004 0.000 1.249 355 Y HN 0.282 nan 8.280 nan 0.000 0.549 356 T N 5.854 120.475 114.554 0.112 0.000 3.253 356 T HA 0.370 4.721 4.350 0.001 0.000 0.391 356 T C -1.541 173.206 174.700 0.079 0.000 1.527 356 T CA -1.409 60.734 62.100 0.072 0.000 1.268 356 T CB -0.013 68.863 68.868 0.013 0.000 1.126 356 T HN 0.710 nan 8.240 nan 0.000 0.620 357 P HA 0.358 nan 4.420 nan 0.000 0.206 357 P C -0.374 176.949 177.300 0.040 0.000 1.198 357 P CA 0.290 63.429 63.100 0.064 0.000 0.902 357 P CB 0.080 31.818 31.700 0.062 0.000 0.740 365 T N -0.968 113.600 114.554 0.023 0.000 2.915 365 T HA -0.095 4.256 4.350 0.001 0.000 0.269 365 T C 1.621 176.338 174.700 0.029 0.000 1.071 365 T CA 2.344 64.457 62.100 0.020 0.000 1.132 365 T CB 0.064 68.940 68.868 0.014 0.000 0.878 365 T HN 0.706 nan 8.240 nan 0.000 0.479 366 T N 1.011 115.586 114.554 0.034 0.000 3.875 366 T HA 0.054 4.405 4.350 0.001 0.000 0.189 366 T C 0.756 175.493 174.700 0.061 0.000 0.742 366 T CA 0.320 62.441 62.100 0.036 0.000 2.566 366 T CB -0.795 68.088 68.868 0.025 0.000 1.859 366 T HN 0.510 nan 8.240 nan 0.000 0.318 367 N N 1.650 120.390 118.700 0.066 0.000 2.419 367 N HA 0.481 5.221 4.740 0.001 0.000 0.264 367 N C -1.026 174.597 175.510 0.188 0.000 1.031 367 N CA -0.197 52.918 53.050 0.109 0.000 0.951 367 N CB 0.907 39.414 38.487 0.033 0.000 1.101 367 N HN 0.997 nan 8.380 nan 0.000 0.488 368 A N 3.179 126.195 122.820 0.327 0.000 2.580 368 A HA 0.386 4.706 4.320 0.001 0.000 0.301 368 A C -2.988 174.700 177.584 0.173 0.000 1.054 368 A CA -1.106 51.098 52.037 0.279 0.000 0.751 368 A CB 0.359 19.429 19.000 0.117 0.000 1.275 368 A HN 0.588 nan 8.150 nan 0.000 0.403 369 P HA 0.255 nan 4.420 nan 0.000 0.261 369 P C -2.373 174.517 177.300 -0.684 0.000 1.173 369 P CA 0.090 62.724 63.100 -0.777 0.000 0.760 369 P CB -0.254 31.240 31.700 -0.343 0.000 0.783 370 P HA 0.050 nan 4.420 nan 0.000 0.269 370 P C 0.948 178.003 177.300 -0.408 0.000 1.209 370 P CA 0.031 62.703 63.100 -0.713 0.000 0.776 370 P CB 0.539 31.613 31.700 -1.044 0.000 0.876 371 Q N 1.044 120.723 119.800 -0.203 0.000 2.020 371 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 371 Q C 1.425 177.423 176.000 -0.003 0.000 0.982 371 Q CA 1.717 57.470 55.803 -0.084 0.000 0.838 371 Q CB -0.497 28.209 28.738 -0.054 0.000 0.899 371 Q HN 0.683 nan 8.270 nan 0.000 0.423 372 G N 0.581 109.398 108.800 0.029 0.000 2.485 372 G HA2 0.145 4.106 3.960 0.001 0.000 0.260 372 G HA3 0.145 4.106 3.960 0.001 0.000 0.260 372 G C -0.085 175.007 174.900 0.320 0.000 1.459 372 G CA -0.466 44.708 45.100 0.124 0.000 1.060 372 G HN 0.352 nan 8.290 nan 0.000 0.546 373 R N -0.168 120.534 120.500 0.337 0.000 2.834 373 R HA 0.311 4.651 4.340 0.001 0.000 0.362 373 R C -1.171 175.507 176.300 0.630 0.000 1.147 373 R CA -0.465 55.922 56.100 0.478 0.000 1.125 373 R CB 0.247 30.666 30.300 0.197 0.000 1.361 373 R HN 0.393 nan 8.270 nan 0.000 0.598 374 D N 0.229 120.980 120.400 0.585 0.000 2.193 374 D HA 0.153 4.793 4.640 0.001 0.000 0.244 374 D C 1.391 177.862 176.300 0.285 0.000 1.064 374 D CA -0.682 53.541 54.000 0.372 0.000 0.845 374 D CB 1.857 42.767 40.800 0.182 0.000 1.148 374 D HN -0.075 nan 8.370 nan 0.000 0.464 375 V N 3.356 123.150 119.914 -0.200 0.000 2.252 375 V HA -0.266 3.855 4.120 0.001 0.000 0.249 375 V C 2.306 178.246 176.094 -0.257 0.000 1.056 375 V CA 1.582 63.429 62.300 -0.755 0.000 1.022 375 V CB -0.798 30.490 31.823 -0.892 0.000 0.641 375 V HN 0.615 nan 8.190 nan 0.000 0.445 376 V N -0.359 119.480 119.914 -0.125 0.000 2.343 376 V HA -0.272 3.849 4.120 0.001 0.000 0.247 376 V C 2.557 178.664 176.094 0.022 0.000 1.051 376 V CA 2.185 64.460 62.300 -0.042 0.000 1.036 376 V CB -0.778 31.027 31.823 -0.031 0.000 0.654 376 V HN 0.502 nan 8.190 nan 0.000 0.451 377 E N -0.604 119.613 120.200 0.029 0.000 2.070 377 E HA -0.243 4.108 4.350 0.001 0.000 0.197 377 E C 1.879 178.482 176.600 0.004 0.000 1.004 377 E CA 2.092 58.481 56.400 -0.019 0.000 0.805 377 E CB -0.309 29.335 29.700 -0.094 0.000 0.744 377 E HN 0.739 nan 8.360 nan 0.000 0.451 378 W N -0.090 121.285 121.300 0.124 0.000 2.443 378 W HA 0.055 4.715 4.660 0.001 0.000 0.296 378 W C 2.041 178.760 176.519 0.333 0.000 1.202 378 W CA 0.368 57.873 57.345 0.267 0.000 1.312 378 W CB -0.350 29.331 29.460 0.368 0.000 1.120 378 W HN 0.059 nan 8.180 nan 0.000 0.536 379 L N -0.131 121.303 121.223 0.351 0.000 2.079 379 L HA -0.151 4.189 4.340 0.001 0.000 0.210 379 L C 2.576 179.620 176.870 0.291 0.000 1.081 379 L CA 1.546 56.558 54.840 0.287 0.000 0.752 379 L CB -1.211 40.913 42.059 0.108 0.000 0.896 379 L HN 0.151 nan 8.230 nan 0.000 0.433 380 G N -1.207 107.726 108.800 0.222 0.000 2.394 380 G HA2 -0.311 3.649 3.960 0.001 0.000 0.215 380 G HA3 -0.311 3.649 3.960 0.001 0.000 0.215 380 G C 1.261 176.285 174.900 0.207 0.000 1.165 380 G CA 0.392 45.591 45.100 0.165 0.000 0.784 380 G HN 0.506 nan 8.290 nan 0.000 0.535 381 W N 0.516 121.871 121.300 0.091 0.000 2.358 381 W HA 0.022 4.683 4.660 0.001 0.000 0.303 381 W C 1.996 178.648 176.519 0.222 0.000 1.208 381 W CA 1.134 58.535 57.345 0.093 0.000 1.274 381 W CB -0.295 29.158 29.460 -0.012 0.000 1.138 381 W HN 0.097 nan 8.180 nan 0.000 0.515 382 F N 1.530 121.652 119.950 0.287 0.000 2.206 382 F HA -0.109 4.418 4.527 0.001 0.000 0.298 382 F C 2.413 178.187 175.800 -0.043 0.000 1.090 382 F CA 1.994 60.050 58.000 0.095 0.000 1.323 382 F CB -0.649 38.564 39.000 0.354 0.000 1.028 382 F HN -0.166 nan 8.300 nan 0.000 0.492 383 E N 0.164 120.417 120.200 0.087 0.000 2.130 383 E HA -0.241 4.110 4.350 0.001 0.000 0.196 383 E C 1.786 178.297 176.600 -0.148 0.000 0.998 383 E CA 1.566 57.946 56.400 -0.033 0.000 0.806 383 E CB -0.341 29.382 29.700 0.039 0.000 0.738 383 E HN 0.442 nan 8.360 nan 0.000 0.459 384 D N 0.421 120.713 120.400 -0.179 0.000 2.219 384 D HA -0.104 4.536 4.640 0.001 0.000 0.205 384 D C 0.890 176.988 176.300 -0.335 0.000 0.970 384 D CA 0.731 54.591 54.000 -0.233 0.000 0.851 384 D CB 0.006 40.663 40.800 -0.237 0.000 0.943 384 D HN 0.074 nan 8.370 nan 0.000 0.488 385 Q N 1.468 120.966 119.800 -0.503 0.000 2.414 385 Q HA 0.039 4.380 4.340 0.001 0.000 0.286 385 Q C -0.382 175.342 176.000 -0.459 0.000 0.941 385 Q CA -0.269 55.221 55.803 -0.521 0.000 0.951 385 Q CB -1.059 27.253 28.738 -0.711 0.000 1.188 385 Q HN 0.318 nan 8.270 nan 0.000 0.418 386 N N 1.643 120.149 118.700 -0.323 0.000 2.782 386 N HA -0.292 4.448 4.740 0.001 0.000 0.274 386 N C -0.330 174.983 175.510 -0.328 0.000 0.962 386 N CA 0.656 53.553 53.050 -0.255 0.000 0.848 386 N CB -0.686 37.706 38.487 -0.159 0.000 0.923 386 N HN 0.279 nan 8.380 nan 0.000 0.575 387 R N -3.640 116.536 120.500 -0.539 0.000 4.000 387 R HA -0.218 4.122 4.340 0.001 0.000 0.362 387 R C -0.772 175.150 176.300 -0.630 0.000 1.183 387 R CA 1.579 57.313 56.100 -0.611 0.000 1.011 387 R CB -2.102 28.119 30.300 -0.131 0.000 1.501 387 R HN 0.757 nan 8.270 nan 0.000 0.553 388 K N 1.201 121.217 120.400 -0.640 0.000 2.345 388 K HA 0.391 4.712 4.320 0.001 0.000 0.255 388 K C -2.336 174.171 176.600 -0.154 0.000 0.934 388 K CA -1.914 54.237 56.287 -0.226 0.000 0.801 388 K CB 2.357 34.793 32.500 -0.107 0.000 1.137 388 K HN -0.201 nan 8.250 nan 0.000 0.424 389 P HA -0.062 nan 4.420 nan 0.000 0.266 389 P C -0.234 177.147 177.300 0.135 0.000 1.195 389 P CA -0.095 63.203 63.100 0.330 0.000 0.768 389 P CB 0.348 32.247 31.700 0.331 0.000 0.838 390 T N 0.794 115.423 114.554 0.126 0.000 2.813 390 T HA 0.174 4.525 4.350 0.001 0.000 0.297 390 T C -1.356 173.381 174.700 0.062 0.000 1.036 390 T CA -1.448 60.696 62.100 0.074 0.000 1.044 390 T CB -0.477 68.471 68.868 0.134 0.000 0.993 390 T HN 0.265 nan 8.240 nan 0.000 0.535 391 P HA -0.178 nan 4.420 nan 0.000 0.216 391 P C 1.111 178.449 177.300 0.063 0.000 1.157 391 P CA 1.591 64.727 63.100 0.060 0.000 0.880 391 P CB -0.053 31.682 31.700 0.059 0.000 0.791 392 D N 0.007 120.453 120.400 0.077 0.000 2.097 392 D HA -0.164 4.476 4.640 0.001 0.000 0.195 392 D C 2.150 178.464 176.300 0.022 0.000 0.989 392 D CA 1.668 55.726 54.000 0.096 0.000 0.827 392 D CB -0.586 40.320 40.800 0.176 0.000 0.966 392 D HN 0.161 nan 8.370 nan 0.000 0.456 393 M N -1.583 117.891 119.600 -0.210 0.000 2.394 393 M HA 0.044 4.524 4.480 0.001 0.000 0.264 393 M C 1.862 178.098 176.300 -0.107 0.000 1.073 393 M CA 0.929 55.957 55.300 -0.453 0.000 1.111 393 M CB -0.166 31.857 32.600 -0.963 0.000 1.401 393 M HN -0.033 nan 8.290 nan 0.000 0.448 394 M N 1.056 120.648 119.600 -0.014 0.000 2.319 394 M HA -0.057 4.423 4.480 0.001 0.000 0.265 394 M C 2.180 178.507 176.300 0.046 0.000 1.068 394 M CA 1.688 57.018 55.300 0.050 0.000 1.118 394 M CB -0.370 32.291 32.600 0.103 0.000 1.395 394 M HN 0.460 nan 8.290 nan 0.000 0.435 395 Q N -1.200 118.633 119.800 0.056 0.000 2.096 395 Q HA -0.174 4.166 4.340 0.001 0.000 0.197 395 Q C 1.998 178.031 176.000 0.055 0.000 0.964 395 Q CA 1.746 57.585 55.803 0.061 0.000 0.838 395 Q CB -0.719 28.067 28.738 0.079 0.000 0.906 395 Q HN 0.618 nan 8.270 nan 0.000 0.444 396 Y N 0.189 120.476 120.300 -0.022 0.000 2.151 396 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 396 Y C 1.972 177.806 175.900 -0.110 0.000 1.166 396 Y CA 2.080 60.173 58.100 -0.011 0.000 1.163 396 Y CB -0.488 38.043 38.460 0.119 0.000 0.974 396 Y HN 0.228 nan 8.280 nan 0.000 0.511 397 A N 0.358 123.083 122.820 -0.159 0.000 1.898 397 A HA -0.185 4.135 4.320 0.001 0.000 0.216 397 A C 2.319 179.734 177.584 -0.282 0.000 1.181 397 A CA 1.789 53.554 52.037 -0.454 0.000 0.620 397 A CB -0.733 17.650 19.000 -1.028 0.000 0.819 397 A HN 0.505 nan 8.150 nan 0.000 0.442 398 K N -0.288 120.043 120.400 -0.115 0.000 2.002 398 K HA -0.166 4.154 4.320 0.001 0.000 0.209 398 K C 2.289 178.841 176.600 -0.081 0.000 1.048 398 K CA 1.414 57.687 56.287 -0.023 0.000 0.930 398 K CB -0.249 32.264 32.500 0.022 0.000 0.714 398 K HN 0.430 nan 8.250 nan 0.000 0.438 399 R N -0.043 120.383 120.500 -0.122 0.000 2.103 399 R HA -0.174 4.166 4.340 0.001 0.000 0.242 399 R C 2.363 178.547 176.300 -0.194 0.000 1.142 399 R CA 1.472 57.487 56.100 -0.143 0.000 0.960 399 R CB -0.402 29.802 30.300 -0.159 0.000 0.858 399 R HN 0.275 nan 8.270 nan 0.000 0.439 400 A N 0.771 123.413 122.820 -0.297 0.000 1.897 400 A HA -0.108 4.212 4.320 0.001 0.000 0.215 400 A C 2.362 179.849 177.584 -0.162 0.000 1.181 400 A CA 1.683 53.546 52.037 -0.290 0.000 0.620 400 A CB -0.456 18.294 19.000 -0.418 0.000 0.821 400 A HN 0.265 nan 8.150 nan 0.000 0.443 401 V N -1.282 118.566 119.914 -0.110 0.000 2.599 401 V HA 0.103 4.223 4.120 0.001 0.000 0.245 401 V C 1.502 177.579 176.094 -0.028 0.000 1.046 401 V CA 0.701 62.979 62.300 -0.037 0.000 1.065 401 V CB -1.458 30.394 31.823 0.048 0.000 0.703 401 V HN 0.623 nan 8.190 nan 0.000 0.464 402 M N 0.777 120.359 119.600 -0.029 0.000 2.243 402 M HA 0.234 4.714 4.480 0.001 0.000 0.309 402 M C 1.079 177.359 176.300 -0.034 0.000 1.050 402 M CA 1.303 56.588 55.300 -0.025 0.000 1.139 402 M CB 0.044 32.630 32.600 -0.023 0.000 1.457 402 M HN 0.472 nan 8.290 nan 0.000 0.440 403 S N 0.747 116.431 115.700 -0.027 0.000 3.261 403 S HA -0.118 4.353 4.470 0.001 0.000 0.287 403 S C -0.269 174.313 174.600 -0.029 0.000 1.281 403 S CA 0.618 58.801 58.200 -0.028 0.000 1.053 403 S CB -1.441 61.739 63.200 -0.034 0.000 1.251 403 S HN 0.699 nan 8.310 nan 0.000 0.659 404 L N 1.781 122.988 121.223 -0.027 0.000 2.281 404 L HA 0.454 4.794 4.340 0.001 0.000 0.285 404 L C 0.541 177.401 176.870 -0.017 0.000 1.074 404 L CA -0.069 54.757 54.840 -0.023 0.000 0.817 404 L CB 1.185 43.231 42.059 -0.020 0.000 1.168 404 L HN 0.405 nan 8.230 nan 0.000 0.434 405 Q N 1.884 121.675 119.800 -0.016 0.000 2.342 405 Q HA 0.455 4.795 4.340 0.001 0.000 0.267 405 Q C 0.524 176.518 176.000 -0.010 0.000 1.038 405 Q CA -0.401 55.394 55.803 -0.013 0.000 0.832 405 Q CB 2.148 30.877 28.738 -0.014 0.000 1.323 405 Q HN 0.827 nan 8.270 nan 0.000 0.448 406 G N 1.578 110.373 108.800 -0.008 0.000 2.246 406 G HA2 -0.242 3.718 3.960 0.001 0.000 0.273 406 G HA3 -0.242 3.718 3.960 0.001 0.000 0.273 406 G C -0.432 174.466 174.900 -0.003 0.000 1.055 406 G CA 0.096 45.192 45.100 -0.006 0.000 0.851 406 G HN 0.357 nan 8.290 nan 0.000 0.500 407 L N -1.036 120.187 121.223 -0.001 0.000 2.305 407 L HA 0.758 5.098 4.340 0.001 0.000 0.281 407 L C 0.944 177.821 176.870 0.010 0.000 1.085 407 L CA -1.050 53.793 54.840 0.005 0.000 0.813 407 L CB 0.439 42.503 42.059 0.009 0.000 1.157 407 L HN 0.180 nan 8.230 nan 0.000 0.436 408 R N 1.575 122.084 120.500 0.014 0.000 2.694 408 R HA 0.197 4.537 4.340 0.001 0.000 0.268 408 R C 0.411 176.728 176.300 0.027 0.000 1.061 408 R CA -0.571 55.540 56.100 0.018 0.000 1.133 408 R CB 0.394 30.705 30.300 0.019 0.000 1.020 408 R HN 0.756 nan 8.270 nan 0.000 0.475 409 E N 2.454 122.670 120.200 0.027 0.000 2.371 409 E HA -0.042 4.308 4.350 0.001 0.000 0.257 409 E C -0.330 176.298 176.600 0.047 0.000 1.134 409 E CA -0.347 56.074 56.400 0.034 0.000 0.919 409 E CB 0.669 30.385 29.700 0.026 0.000 1.025 409 E HN 0.446 nan 8.360 nan 0.000 0.438 410 K N -0.744 119.691 120.400 0.059 0.000 3.472 410 K HA -0.134 4.187 4.320 0.001 0.000 0.315 410 K C 0.123 176.779 176.600 0.093 0.000 1.320 410 K CA 1.451 57.782 56.287 0.073 0.000 0.962 410 K CB -2.715 29.823 32.500 0.063 0.000 1.251 410 K HN 0.904 nan 8.250 nan 0.000 0.443 411 T N -1.613 112.995 114.554 0.090 0.000 2.902 411 T HA 0.543 4.893 4.350 0.001 0.000 0.280 411 T C 1.695 176.470 174.700 0.125 0.000 0.992 411 T CA -0.305 61.852 62.100 0.095 0.000 1.015 411 T CB 1.294 70.201 68.868 0.066 0.000 1.044 411 T HN 0.168 nan 8.240 nan 0.000 0.520 412 I N -0.654 119.974 120.570 0.097 0.000 2.928 412 I HA 0.284 4.454 4.170 0.001 0.000 0.266 412 I C 2.038 178.218 176.117 0.105 0.000 1.234 412 I CA 0.898 62.247 61.300 0.082 0.000 1.483 412 I CB -0.796 37.141 38.000 -0.104 0.000 1.097 412 I HN 0.726 nan 8.210 nan 0.000 0.455 413 G N 1.331 110.170 108.800 0.066 0.000 2.414 413 G HA2 -0.273 3.688 3.960 0.001 0.000 0.215 413 G HA3 -0.273 3.688 3.960 0.001 0.000 0.215 413 G C 1.682 176.616 174.900 0.057 0.000 1.188 413 G CA 0.868 45.996 45.100 0.047 0.000 0.783 413 G HN 0.496 nan 8.290 nan 0.000 0.537 414 K N -0.721 119.717 120.400 0.063 0.000 2.148 414 K HA -0.104 4.216 4.320 0.001 0.000 0.204 414 K C 2.120 178.744 176.600 0.041 0.000 1.050 414 K CA 0.995 57.307 56.287 0.041 0.000 0.942 414 K CB -0.390 32.132 32.500 0.038 0.000 0.724 414 K HN 0.376 nan 8.250 nan 0.000 0.446 415 Y N 0.577 120.871 120.300 -0.009 0.000 2.145 415 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 415 Y C 2.011 177.887 175.900 -0.040 0.000 1.145 415 Y CA 1.930 60.018 58.100 -0.020 0.000 1.148 415 Y CB -0.438 38.046 38.460 0.039 0.000 0.981 415 Y HN 0.146 nan 8.280 nan 0.000 0.507 416 A N 0.324 123.184 122.820 0.067 0.000 1.898 416 A HA -0.175 4.146 4.320 0.001 0.000 0.216 416 A C 2.290 179.861 177.584 -0.021 0.000 1.181 416 A CA 1.824 53.889 52.037 0.047 0.000 0.620 416 A CB -0.763 18.354 19.000 0.196 0.000 0.819 416 A HN 0.534 nan 8.150 nan 0.000 0.442 417 K N -0.193 120.198 120.400 -0.015 0.000 2.002 417 K HA -0.148 4.173 4.320 0.001 0.000 0.209 417 K C 2.315 178.862 176.600 -0.089 0.000 1.048 417 K CA 1.661 57.938 56.287 -0.016 0.000 0.930 417 K CB -0.277 32.216 32.500 -0.012 0.000 0.714 417 K HN 0.429 nan 8.250 nan 0.000 0.438 418 S N 0.236 115.845 115.700 -0.152 0.000 2.442 418 S HA -0.182 4.288 4.470 0.001 0.000 0.236 418 S C 1.783 176.209 174.600 -0.289 0.000 1.007 418 S CA 1.763 59.851 58.200 -0.187 0.000 0.965 418 S CB -0.174 62.920 63.200 -0.176 0.000 0.773 418 S HN 0.480 nan 8.310 nan 0.000 0.504 419 E N -0.483 119.436 120.200 -0.469 0.000 2.140 419 E HA 0.141 4.491 4.350 0.001 0.000 0.191 419 E C 1.179 177.421 176.600 -0.597 0.000 0.973 419 E CA 0.971 56.962 56.400 -0.681 0.000 0.829 419 E CB -0.198 28.819 29.700 -1.138 0.000 0.781 419 E HN 0.708 nan 8.360 nan 0.000 0.466 420 F N -0.318 119.572 119.950 -0.099 0.000 2.694 420 F HA 0.229 4.756 4.527 0.001 0.000 0.292 420 F C 0.732 176.505 175.800 -0.045 0.000 1.121 420 F CA -0.459 57.510 58.000 -0.052 0.000 1.352 420 F CB 0.708 39.684 39.000 -0.039 0.000 1.107 420 F HN -0.111 nan 8.300 nan 0.000 0.597 421 D N 2.168 122.620 120.400 0.085 0.000 2.468 421 D HA 0.132 4.773 4.640 0.001 0.000 0.218 421 D C -0.203 176.103 176.300 0.010 0.000 1.155 421 D CA 0.255 54.279 54.000 0.041 0.000 0.924 421 D CB 0.280 41.090 40.800 0.016 0.000 1.029 421 D HN -0.069 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.413 120.400 0.022 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.291 56.287 0.007 0.000 0.838 422 K CB 0.000 32.506 32.500 0.010 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543