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 1f1h_1_D DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.465 174.600 -0.225 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 A N 1.292 123.770 122.820 -0.569 0.000 1.894 2 A HA -0.225 4.093 4.320 -0.003 0.000 0.220 2 A C 2.045 179.358 177.584 -0.453 0.000 1.237 2 A CA 3.097 54.502 52.037 -1.052 0.000 0.660 2 A CB -2.021 16.403 19.000 -0.960 0.000 0.835 2 A HN 1.265 nan 8.150 nan 0.000 0.461 3 E N -0.523 119.545 120.200 -0.221 0.000 2.058 3 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 3 E C 1.955 178.549 176.600 -0.011 0.000 0.997 3 E CA 2.150 58.498 56.400 -0.086 0.000 0.801 3 E CB -0.769 28.903 29.700 -0.047 0.000 0.746 3 E HN 0.807 nan 8.360 nan 0.000 0.450 4 H N -0.125 118.897 119.070 -0.081 0.000 2.353 4 H HA -0.079 4.475 4.556 -0.003 0.000 0.300 4 H C 1.980 177.310 175.328 0.004 0.000 1.090 4 H CA 1.788 57.818 56.048 -0.030 0.000 1.327 4 H CB 0.098 29.847 29.762 -0.023 0.000 1.383 4 H HN 0.180 nan 8.280 nan 0.000 0.508 5 V N 1.600 121.402 119.914 -0.187 0.000 2.332 5 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 5 V C 2.821 178.892 176.094 -0.039 0.000 1.055 5 V CA 1.215 63.430 62.300 -0.141 0.000 1.038 5 V CB -0.568 31.320 31.823 0.108 0.000 0.651 5 V HN 0.402 nan 8.190 nan 0.000 0.450 6 L N -0.160 121.067 121.223 0.005 0.000 2.265 6 L HA -0.137 4.201 4.340 -0.003 0.000 0.215 6 L C 2.449 179.327 176.870 0.013 0.000 1.117 6 L CA 2.051 56.917 54.840 0.043 0.000 0.782 6 L CB -1.937 40.153 42.059 0.052 0.000 0.914 6 L HN 0.421 nan 8.230 nan 0.000 0.441 7 T N -0.667 113.877 114.554 -0.017 0.000 2.698 7 T HA -0.155 4.193 4.350 -0.003 0.000 0.260 7 T C 2.010 176.707 174.700 -0.005 0.000 1.044 7 T CA 1.047 63.146 62.100 -0.002 0.000 1.149 7 T CB -0.086 68.802 68.868 0.033 0.000 0.864 7 T HN 0.194 nan 8.240 nan 0.000 0.419 8 M N 0.765 120.334 119.600 -0.051 0.000 2.195 8 M HA -0.068 4.410 4.480 -0.003 0.000 0.260 8 M C 2.134 178.501 176.300 0.111 0.000 1.066 8 M CA 1.381 56.714 55.300 0.055 0.000 1.089 8 M CB -0.699 31.878 32.600 -0.038 0.000 1.377 8 M HN 0.224 nan 8.290 nan 0.000 0.411 9 L N -0.344 120.910 121.223 0.051 0.000 2.083 9 L HA -0.233 4.106 4.340 -0.003 0.000 0.209 9 L C 1.690 178.591 176.870 0.052 0.000 1.083 9 L CA 1.417 56.290 54.840 0.055 0.000 0.752 9 L CB -0.680 41.403 42.059 0.040 0.000 0.899 9 L HN 0.383 nan 8.230 nan 0.000 0.433 10 N N -0.750 117.970 118.700 0.033 0.000 2.368 10 N HA -0.132 4.606 4.740 -0.003 0.000 0.176 10 N C 1.714 177.221 175.510 -0.005 0.000 1.021 10 N CA 0.338 53.397 53.050 0.015 0.000 0.888 10 N CB 0.093 38.584 38.487 0.007 0.000 0.995 10 N HN 0.241 nan 8.380 nan 0.000 0.437 11 E N 0.049 120.232 120.200 -0.028 0.000 2.153 11 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 11 E C 0.491 176.938 176.600 -0.256 0.000 0.988 11 E CA 0.983 57.296 56.400 -0.146 0.000 0.811 11 E CB 0.144 29.733 29.700 -0.185 0.000 0.746 11 E HN 0.541 nan 8.360 nan 0.000 0.466 12 H N -0.427 118.647 119.070 0.007 0.000 2.592 12 H HA 0.154 4.709 4.556 -0.003 0.000 0.279 12 H C -0.397 174.940 175.328 0.015 0.000 1.089 12 H CA 0.194 56.249 56.048 0.013 0.000 1.150 12 H CB 0.543 30.314 29.762 0.015 0.000 1.575 12 H HN 0.205 nan 8.280 nan 0.000 0.547 13 E N 0.830 121.084 120.200 0.091 0.000 2.199 13 E HA -0.152 4.197 4.350 -0.003 0.000 0.208 13 E C -0.335 176.301 176.600 0.060 0.000 1.310 13 E CA 0.022 56.455 56.400 0.055 0.000 0.709 13 E CB -1.254 28.471 29.700 0.042 0.000 1.127 13 E HN 0.091 nan 8.360 nan 0.000 0.354 14 V N 1.299 121.254 119.914 0.067 0.000 2.599 14 V HA -0.109 4.009 4.120 -0.003 0.000 0.300 14 V C 1.592 177.669 176.094 -0.029 0.000 1.034 14 V CA 0.740 63.069 62.300 0.049 0.000 1.115 14 V CB 1.114 32.968 31.823 0.051 0.000 0.934 14 V HN 0.305 nan 8.190 nan 0.000 0.485 15 K N 3.610 123.981 120.400 -0.047 0.000 2.313 15 K HA 0.253 4.572 4.320 -0.003 0.000 0.197 15 K C -0.203 175.989 176.600 -0.680 0.000 1.061 15 K CA 0.763 56.866 56.287 -0.307 0.000 0.980 15 K CB 0.443 32.815 32.500 -0.213 0.000 0.888 15 K HN 0.501 nan 8.250 nan 0.000 0.502 16 F N -0.161 119.781 119.950 -0.014 0.000 2.629 16 F HA 0.388 4.914 4.527 -0.003 0.000 0.316 16 F C -0.429 175.361 175.800 -0.016 0.000 1.081 16 F CA -1.240 56.736 58.000 -0.040 0.000 0.954 16 F CB 1.708 40.694 39.000 -0.023 0.000 1.337 16 F HN -0.463 nan 8.300 nan 0.000 0.474 17 V N 0.947 120.956 119.914 0.158 0.000 2.531 17 V HA 0.314 4.432 4.120 -0.003 0.000 0.301 17 V C -1.408 174.758 176.094 0.120 0.000 1.034 17 V CA -0.637 61.718 62.300 0.092 0.000 0.865 17 V CB 1.794 33.602 31.823 -0.024 0.000 0.995 17 V HN 0.650 nan 8.190 nan 0.000 0.424 18 D N 4.297 124.791 120.400 0.157 0.000 2.412 18 D HA 0.425 5.063 4.640 -0.003 0.000 0.224 18 D C -0.632 175.753 176.300 0.143 0.000 1.093 18 D CA -0.346 53.764 54.000 0.183 0.000 0.850 18 D CB 1.043 42.026 40.800 0.305 0.000 1.046 18 D HN 0.156 nan 8.370 nan 0.000 0.507 19 L N 4.460 125.759 121.223 0.126 0.000 2.315 19 L HA 0.359 4.698 4.340 -0.003 0.000 0.283 19 L C 0.647 177.624 176.870 0.178 0.000 1.089 19 L CA 0.311 55.234 54.840 0.139 0.000 0.833 19 L CB 0.301 42.427 42.059 0.113 0.000 1.170 19 L HN 0.339 nan 8.230 nan 0.000 0.442 20 R N 4.288 124.889 120.500 0.168 0.000 2.711 20 R HA 0.810 5.148 4.340 -0.003 0.000 0.284 20 R C -0.957 175.500 176.300 0.261 0.000 0.968 20 R CA -0.632 55.547 56.100 0.132 0.000 0.924 20 R CB 2.263 32.574 30.300 0.018 0.000 1.162 20 R HN 0.510 nan 8.270 nan 0.000 0.465 21 F N -2.486 117.507 119.950 0.072 0.000 2.779 21 F HA 0.540 5.066 4.527 -0.003 0.000 0.316 21 F C -1.277 174.597 175.800 0.123 0.000 1.164 21 F CA -0.998 57.060 58.000 0.097 0.000 0.924 21 F CB 1.635 40.713 39.000 0.130 0.000 1.348 21 F HN 0.179 nan 8.300 nan 0.000 0.467 22 T N 1.485 116.251 114.554 0.353 0.000 2.807 22 T HA 0.395 4.744 4.350 -0.003 0.000 0.279 22 T C -0.921 173.991 174.700 0.353 0.000 0.993 22 T CA -0.537 61.705 62.100 0.237 0.000 0.970 22 T CB 1.275 70.334 68.868 0.318 0.000 0.950 22 T HN 0.771 nan 8.240 nan 0.000 0.441 23 D N 1.481 121.952 120.400 0.118 0.000 2.433 23 D HA 0.150 4.789 4.640 -0.003 0.000 0.255 23 D C 1.238 177.638 176.300 0.166 0.000 1.226 23 D CA -0.405 53.578 54.000 -0.027 0.000 1.015 23 D CB 0.016 40.646 40.800 -0.283 0.000 1.091 23 D HN 0.308 nan 8.370 nan 0.000 0.527 24 T N -0.395 114.248 114.554 0.149 0.000 2.720 24 T HA -0.143 4.206 4.350 -0.003 0.000 0.268 24 T C 1.586 176.444 174.700 0.263 0.000 1.037 24 T CA 1.499 63.788 62.100 0.316 0.000 1.144 24 T CB -0.199 68.886 68.868 0.361 0.000 0.864 24 T HN 0.417 nan 8.240 nan 0.000 0.444 25 K N 0.078 120.553 120.400 0.124 0.000 2.283 25 K HA 0.091 4.410 4.320 -0.003 0.000 0.202 25 K C 1.543 178.217 176.600 0.123 0.000 1.048 25 K CA 0.731 57.080 56.287 0.104 0.000 0.948 25 K CB 0.042 32.552 32.500 0.017 0.000 0.742 25 K HN 0.470 nan 8.250 nan 0.000 0.458 26 G N 1.614 110.485 108.800 0.119 0.000 2.168 26 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.197 26 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.197 26 G C -0.321 174.612 174.900 0.055 0.000 0.997 26 G CA -0.323 44.840 45.100 0.104 0.000 0.658 26 G HN 0.148 nan 8.290 nan 0.000 0.513 27 K N 1.559 121.976 120.400 0.028 0.000 2.227 27 K HA 0.524 4.843 4.320 -0.003 0.000 0.280 27 K C 0.465 177.040 176.600 -0.041 0.000 1.041 27 K CA -0.551 55.733 56.287 -0.005 0.000 0.905 27 K CB 0.659 33.144 32.500 -0.025 0.000 1.068 27 K HN 0.291 nan 8.250 nan 0.000 0.470 28 E N 3.177 123.354 120.200 -0.037 0.000 2.414 28 E HA -0.025 4.323 4.350 -0.003 0.000 0.263 28 E C -0.515 175.970 176.600 -0.192 0.000 1.000 28 E CA 0.049 56.395 56.400 -0.091 0.000 0.914 28 E CB 0.535 30.202 29.700 -0.055 0.000 0.948 28 E HN 0.461 nan 8.360 nan 0.000 0.444 29 Q N 2.432 121.990 119.800 -0.403 0.000 2.378 29 Q HA 0.387 4.726 4.340 -0.003 0.000 0.276 29 Q C -0.428 175.363 176.000 -0.347 0.000 1.083 29 Q CA -0.835 54.671 55.803 -0.496 0.000 0.856 29 Q CB 2.097 30.215 28.738 -1.034 0.000 1.383 29 Q HN 0.712 nan 8.270 nan 0.000 0.458 30 H N -2.335 116.542 119.070 -0.321 0.000 3.037 30 H HA 0.700 5.254 4.556 -0.003 0.000 0.336 30 H C -1.820 173.488 175.328 -0.034 0.000 1.323 30 H CA -0.840 55.130 56.048 -0.131 0.000 1.159 30 H CB 0.938 30.662 29.762 -0.063 0.000 1.882 30 H HN 0.416 nan 8.280 nan 0.000 0.535 31 V N 1.552 121.362 119.914 -0.174 0.000 2.851 31 V HA 0.549 4.667 4.120 -0.003 0.000 0.307 31 V C -1.066 174.958 176.094 -0.117 0.000 1.129 31 V CA -0.154 62.011 62.300 -0.226 0.000 0.932 31 V CB 2.260 34.032 31.823 -0.085 0.000 1.024 31 V HN 1.091 nan 8.190 nan 0.000 0.426 32 T N 7.356 121.826 114.554 -0.139 0.000 2.824 32 T HA 0.732 5.080 4.350 -0.003 0.000 0.280 32 T C -0.772 173.917 174.700 -0.018 0.000 0.995 32 T CA -0.148 61.924 62.100 -0.046 0.000 1.009 32 T CB 1.346 70.153 68.868 -0.102 0.000 0.955 32 T HN 0.509 nan 8.240 nan 0.000 0.452 33 I N 4.231 124.808 120.570 0.011 0.000 2.545 33 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 33 I C -2.439 173.647 176.117 -0.051 0.000 1.040 33 I CA -2.549 58.713 61.300 -0.062 0.000 1.068 33 I CB 2.289 40.182 38.000 -0.178 0.000 1.251 33 I HN 0.375 nan 8.210 nan 0.000 0.424 34 P HA 0.113 nan 4.420 nan 0.000 0.269 34 P C 0.037 177.020 177.300 -0.529 0.000 1.209 34 P CA -0.043 62.761 63.100 -0.494 0.000 0.776 34 P CB 0.724 31.915 31.700 -0.849 0.000 0.876 35 A N 3.005 125.541 122.820 -0.474 0.000 1.940 35 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 35 A C 1.710 179.156 177.584 -0.230 0.000 1.176 35 A CA 2.171 54.041 52.037 -0.279 0.000 0.631 35 A CB -1.826 17.064 19.000 -0.184 0.000 0.814 35 A HN 0.813 nan 8.150 nan 0.000 0.446 36 H N -1.352 117.621 119.070 -0.161 0.000 2.560 36 H HA 0.031 4.585 4.556 -0.003 0.000 0.283 36 H C 1.391 176.644 175.328 -0.125 0.000 1.028 36 H CA 1.323 57.298 56.048 -0.121 0.000 1.221 36 H CB -0.246 29.453 29.762 -0.106 0.000 1.363 36 H HN 0.407 nan 8.280 nan 0.000 0.594 37 Q N 0.671 120.358 119.800 -0.189 0.000 2.425 37 Q HA 0.169 4.507 4.340 -0.003 0.000 0.204 37 Q C 0.038 175.856 176.000 -0.303 0.000 0.933 37 Q CA 0.101 55.804 55.803 -0.166 0.000 0.939 37 Q CB 0.695 29.272 28.738 -0.268 0.000 1.044 37 Q HN 0.370 nan 8.270 nan 0.000 0.513 38 V N 3.565 123.291 119.914 -0.314 0.000 2.461 38 V HA 0.169 4.287 4.120 -0.003 0.000 0.275 38 V C 0.119 176.210 176.094 -0.004 0.000 1.047 38 V CA -0.324 61.779 62.300 -0.329 0.000 0.955 38 V CB 0.738 32.437 31.823 -0.207 0.000 0.988 38 V HN 0.419 nan 8.190 nan 0.000 0.471 39 N N 3.867 122.654 118.700 0.144 0.000 3.243 39 N HA 0.576 5.314 4.740 -0.003 0.000 0.280 39 N C 0.521 176.225 175.510 0.324 0.000 1.545 39 N CA -0.210 52.962 53.050 0.203 0.000 0.854 39 N CB 1.081 39.640 38.487 0.120 0.000 1.612 39 N HN 0.399 nan 8.380 nan 0.000 0.577 40 A N 0.076 123.034 122.820 0.231 0.000 1.859 40 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 40 A C 1.898 179.614 177.584 0.221 0.000 1.198 40 A CA 2.634 54.801 52.037 0.216 0.000 0.629 40 A CB -1.482 17.593 19.000 0.125 0.000 0.830 40 A HN 0.908 nan 8.150 nan 0.000 0.446 41 E N -0.611 119.688 120.200 0.165 0.000 2.055 41 E HA -0.297 4.051 4.350 -0.003 0.000 0.209 41 E C 1.739 178.423 176.600 0.140 0.000 1.036 41 E CA 2.190 58.669 56.400 0.131 0.000 0.849 41 E CB -0.692 29.074 29.700 0.110 0.000 0.767 41 E HN 0.584 nan 8.360 nan 0.000 0.461 42 F N -0.389 119.552 119.950 -0.015 0.000 2.111 42 F HA -0.298 4.228 4.527 -0.003 0.000 0.300 42 F C 1.874 177.563 175.800 -0.185 0.000 1.088 42 F CA 1.998 59.919 58.000 -0.131 0.000 1.243 42 F CB -0.355 38.513 39.000 -0.220 0.000 0.996 42 F HN 0.127 nan 8.300 nan 0.000 0.483 43 F N 0.421 120.236 119.950 -0.225 0.000 2.259 43 F HA -0.077 4.448 4.527 -0.003 0.000 0.298 43 F C 2.225 177.902 175.800 -0.204 0.000 1.088 43 F CA 1.446 59.255 58.000 -0.319 0.000 1.358 43 F CB -0.244 38.680 39.000 -0.125 0.000 1.040 43 F HN -0.003 nan 8.300 nan 0.000 0.505 44 E N -0.343 119.895 120.200 0.064 0.000 2.250 44 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 44 E C 1.288 177.878 176.600 -0.017 0.000 0.986 44 E CA 1.010 57.428 56.400 0.030 0.000 0.849 44 E CB 0.090 29.819 29.700 0.048 0.000 0.797 44 E HN 0.540 nan 8.360 nan 0.000 0.482 45 E N -0.656 119.519 120.200 -0.041 0.000 2.715 45 E HA 0.258 4.607 4.350 -0.003 0.000 0.224 45 E C 0.837 177.394 176.600 -0.071 0.000 0.962 45 E CA 0.059 56.434 56.400 -0.042 0.000 1.145 45 E CB 0.684 30.379 29.700 -0.008 0.000 1.083 45 E HN 0.096 nan 8.360 nan 0.000 0.506 46 G N 2.149 110.850 108.800 -0.165 0.000 2.682 46 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.256 46 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.256 46 G C -0.612 174.296 174.900 0.014 0.000 1.333 46 G CA 0.168 45.145 45.100 -0.205 0.000 0.904 46 G HN 0.287 nan 8.290 nan 0.000 0.569 47 K N -0.072 120.365 120.400 0.063 0.000 2.371 47 K HA 0.662 4.981 4.320 -0.003 0.000 0.251 47 K C 0.676 177.294 176.600 0.029 0.000 0.934 47 K CA -0.672 55.667 56.287 0.086 0.000 0.798 47 K CB 1.240 33.816 32.500 0.126 0.000 1.204 47 K HN 0.757 nan 8.250 nan 0.000 0.427 48 M N 2.359 121.999 119.600 0.067 0.000 2.734 48 M HA 0.612 5.090 4.480 -0.003 0.000 0.264 48 M C 0.059 176.524 176.300 0.275 0.000 1.080 48 M CA -0.904 54.500 55.300 0.174 0.000 0.981 48 M CB 0.802 33.500 32.600 0.164 0.000 1.514 48 M HN 0.492 nan 8.290 nan 0.000 0.569 49 F N -1.277 118.657 119.950 -0.027 0.000 2.849 49 F HA 0.597 5.123 4.527 -0.003 0.000 0.341 49 F C -0.714 175.082 175.800 -0.007 0.000 1.185 49 F CA -1.256 56.740 58.000 -0.007 0.000 1.007 49 F CB 1.141 40.148 39.000 0.011 0.000 1.454 49 F HN 0.707 nan 8.300 nan 0.000 0.518 50 D N -0.695 119.806 120.400 0.169 0.000 2.892 50 D HA 0.256 4.895 4.640 -0.003 0.000 0.291 50 D C 1.477 177.771 176.300 -0.010 0.000 1.341 50 D CA -0.196 53.825 54.000 0.034 0.000 0.844 50 D CB 0.735 41.565 40.800 0.049 0.000 1.093 50 D HN 0.739 nan 8.370 nan 0.000 0.480 51 G N 1.120 109.820 108.800 -0.166 0.000 2.597 51 G HA2 -0.476 3.482 3.960 -0.003 0.000 0.222 51 G HA3 -0.476 3.482 3.960 -0.003 0.000 0.222 51 G C 1.698 176.535 174.900 -0.105 0.000 1.135 51 G CA 1.352 46.268 45.100 -0.307 0.000 0.759 51 G HN 0.561 nan 8.290 nan 0.000 0.595 52 S N 0.134 115.772 115.700 -0.103 0.000 2.510 52 S HA -0.160 4.309 4.470 -0.003 0.000 0.269 52 S C 1.958 176.562 174.600 0.007 0.000 0.979 52 S CA 1.902 60.081 58.200 -0.035 0.000 0.963 52 S CB -0.481 62.700 63.200 -0.031 0.000 0.733 52 S HN 0.272 nan 8.310 nan 0.000 0.525 53 S N 0.520 116.231 115.700 0.019 0.000 2.575 53 S HA 0.373 4.842 4.470 -0.003 0.000 0.215 53 S C 0.646 175.271 174.600 0.042 0.000 0.966 53 S CA -0.264 57.959 58.200 0.039 0.000 0.911 53 S CB -0.082 63.151 63.200 0.055 0.000 0.780 53 S HN 0.494 nan 8.310 nan 0.000 0.514 54 I N 1.208 121.809 120.570 0.052 0.000 2.918 54 I HA 0.403 4.571 4.170 -0.003 0.000 0.316 54 I C 0.911 176.999 176.117 -0.049 0.000 1.001 54 I CA -0.575 60.711 61.300 -0.024 0.000 1.142 54 I CB 0.576 38.529 38.000 -0.078 0.000 1.356 54 I HN 0.068 nan 8.210 nan 0.000 0.524 55 G N 0.607 109.316 108.800 -0.151 0.000 2.325 55 G HA2 0.462 4.420 3.960 -0.003 0.000 0.298 55 G HA3 0.462 4.420 3.960 -0.003 0.000 0.298 55 G C 0.721 175.573 174.900 -0.079 0.000 1.134 55 G CA 0.154 45.199 45.100 -0.092 0.000 0.876 55 G HN 1.117 nan 8.290 nan 0.000 0.452 56 G N 1.072 109.924 108.800 0.086 0.000 2.184 56 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.264 56 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.264 56 G C 0.705 175.920 174.900 0.525 0.000 0.975 56 G CA 0.811 46.050 45.100 0.231 0.000 0.642 56 G HN 0.634 nan 8.290 nan 0.000 0.536 57 W N 0.355 121.734 121.300 0.131 0.000 2.871 57 W HA 0.405 5.064 4.660 -0.003 0.000 0.340 57 W C 1.232 177.805 176.519 0.089 0.000 1.058 57 W CA -0.698 56.764 57.345 0.195 0.000 1.633 57 W CB 0.188 29.773 29.460 0.207 0.000 1.067 57 W HN 0.327 nan 8.180 nan 0.000 0.554 58 K N 1.798 122.355 120.400 0.261 0.000 2.294 58 K HA 0.397 4.715 4.320 -0.003 0.000 0.288 58 K C 0.384 177.041 176.600 0.095 0.000 1.072 58 K CA 0.204 56.570 56.287 0.132 0.000 0.960 58 K CB -0.166 32.386 32.500 0.087 0.000 1.043 58 K HN -0.000 nan 8.250 nan 0.000 0.455 59 G N 4.481 113.317 108.800 0.061 0.000 2.368 59 G HA2 0.200 4.159 3.960 -0.003 0.000 0.320 59 G HA3 0.200 4.159 3.960 -0.003 0.000 0.320 59 G C 0.726 175.633 174.900 0.011 0.000 1.158 59 G CA -0.764 44.358 45.100 0.035 0.000 0.912 59 G HN 0.564 nan 8.290 nan 0.000 0.456 60 I N 2.412 122.990 120.570 0.013 0.000 2.151 60 I HA -0.195 3.974 4.170 -0.003 0.000 0.243 60 I C 2.121 178.233 176.117 -0.007 0.000 1.080 60 I CA 1.108 62.410 61.300 0.004 0.000 1.339 60 I CB -0.787 37.218 38.000 0.008 0.000 1.039 60 I HN 0.622 nan 8.210 nan 0.000 0.409 61 N N 0.345 119.039 118.700 -0.010 0.000 2.174 61 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 61 N C 0.197 175.687 175.510 -0.033 0.000 1.059 61 N CA 0.529 53.568 53.050 -0.018 0.000 0.889 61 N CB -0.166 38.312 38.487 -0.015 0.000 1.069 61 N HN 0.204 nan 8.380 nan 0.000 0.461 62 E N 1.604 121.779 120.200 -0.041 0.000 2.710 62 E HA -0.015 4.334 4.350 -0.003 0.000 0.299 62 E C 0.023 176.560 176.600 -0.105 0.000 1.132 62 E CA 0.131 56.489 56.400 -0.069 0.000 1.220 62 E CB -0.867 28.793 29.700 -0.067 0.000 1.058 62 E HN 0.196 nan 8.360 nan 0.000 0.472 63 S N -0.157 115.482 115.700 -0.103 0.000 2.527 63 S HA -0.018 4.451 4.470 -0.003 0.000 0.222 63 S C -0.026 174.438 174.600 -0.226 0.000 0.985 63 S CA -0.029 58.088 58.200 -0.138 0.000 0.921 63 S CB 0.024 63.169 63.200 -0.091 0.000 0.772 63 S HN 0.309 nan 8.310 nan 0.000 0.529 64 D N 1.105 121.381 120.400 -0.207 0.000 2.232 64 D HA 0.641 5.279 4.640 -0.003 0.000 0.242 64 D C -0.509 175.617 176.300 -0.289 0.000 1.093 64 D CA 0.040 53.897 54.000 -0.239 0.000 0.845 64 D CB 0.903 41.629 40.800 -0.124 0.000 1.124 64 D HN 0.001 nan 8.370 nan 0.000 0.467 65 M N 1.417 120.774 119.600 -0.405 0.000 2.727 65 M HA 0.528 5.006 4.480 -0.003 0.000 0.300 65 M C -1.306 175.062 176.300 0.113 0.000 1.246 65 M CA -0.918 54.205 55.300 -0.295 0.000 0.835 65 M CB 2.376 34.651 32.600 -0.542 0.000 1.755 65 M HN 0.060 nan 8.290 nan 0.000 0.473 66 V N 2.475 122.458 119.914 0.115 0.000 2.435 66 V HA 0.462 4.581 4.120 -0.003 0.000 0.290 66 V C -0.720 175.393 176.094 0.031 0.000 1.030 66 V CA -0.800 61.565 62.300 0.108 0.000 0.881 66 V CB 1.509 33.332 31.823 -0.000 0.000 0.983 66 V HN 0.619 nan 8.190 nan 0.000 0.445 67 L N 5.251 126.416 121.223 -0.096 0.000 2.261 67 L HA 0.440 4.779 4.340 -0.003 0.000 0.289 67 L C -0.135 176.638 176.870 -0.161 0.000 1.059 67 L CA -0.236 54.472 54.840 -0.220 0.000 0.816 67 L CB 1.075 42.933 42.059 -0.334 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.436 127.948 119.600 -0.146 0.000 2.080 68 M HA 0.376 4.855 4.480 -0.003 0.000 0.350 68 M C -2.342 173.861 176.300 -0.161 0.000 1.143 68 M CA -2.601 52.600 55.300 -0.164 0.000 1.064 68 M CB 0.732 33.267 32.600 -0.110 0.000 1.429 68 M HN 0.095 nan 8.290 nan 0.000 0.418 69 P HA 0.019 nan 4.420 nan 0.000 0.264 69 P C -0.954 176.326 177.300 -0.034 0.000 1.193 69 P CA 0.190 63.163 63.100 -0.211 0.000 0.763 69 P CB 0.487 31.815 31.700 -0.620 0.000 0.810 70 D N 3.026 123.456 120.400 0.050 0.000 2.467 70 D HA 0.247 4.886 4.640 -0.003 0.000 0.220 70 D C 1.258 177.652 176.300 0.156 0.000 1.103 70 D CA -0.684 53.369 54.000 0.088 0.000 0.886 70 D CB 0.752 41.589 40.800 0.063 0.000 1.025 70 D HN 0.270 nan 8.370 nan 0.000 0.514 71 A N 2.924 125.875 122.820 0.219 0.000 2.131 71 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 71 A C 2.043 179.716 177.584 0.148 0.000 1.158 71 A CA 1.787 53.958 52.037 0.223 0.000 0.665 71 A CB -0.345 18.668 19.000 0.021 0.000 0.795 71 A HN 0.577 nan 8.150 nan 0.000 0.460 72 S N -0.663 115.103 115.700 0.111 0.000 2.461 72 S HA -0.097 4.372 4.470 -0.003 0.000 0.228 72 S C 1.663 176.327 174.600 0.107 0.000 1.005 72 S CA 1.410 59.669 58.200 0.098 0.000 0.942 72 S CB -0.994 62.244 63.200 0.062 0.000 0.776 72 S HN 0.768 nan 8.310 nan 0.000 0.514 73 T N -0.361 114.259 114.554 0.109 0.000 3.129 73 T HA 0.505 4.854 4.350 -0.003 0.000 0.251 73 T C 0.689 175.446 174.700 0.095 0.000 1.117 73 T CA 0.175 62.332 62.100 0.096 0.000 1.034 73 T CB -0.467 68.455 68.868 0.091 0.000 0.968 73 T HN 0.552 nan 8.240 nan 0.000 0.526 74 A N 1.276 124.168 122.820 0.120 0.000 2.561 74 A HA 0.520 4.838 4.320 -0.003 0.000 0.251 74 A C 0.086 177.709 177.584 0.064 0.000 1.062 74 A CA -0.212 51.883 52.037 0.097 0.000 0.761 74 A CB -0.215 18.842 19.000 0.096 0.000 0.986 74 A HN 0.803 nan 8.150 nan 0.000 0.510 75 V N 5.150 125.076 119.914 0.020 0.000 2.969 75 V HA 0.386 4.505 4.120 -0.003 0.000 0.304 75 V C -0.806 175.244 176.094 -0.072 0.000 1.192 75 V CA -1.022 61.264 62.300 -0.023 0.000 0.962 75 V CB 1.785 33.600 31.823 -0.014 0.000 1.045 75 V HN 0.768 nan 8.190 nan 0.000 0.428 76 I N 4.295 124.784 120.570 -0.135 0.000 2.588 76 I HA 0.215 4.383 4.170 -0.003 0.000 0.283 76 I C 0.538 176.557 176.117 -0.163 0.000 1.119 76 I CA 0.408 61.603 61.300 -0.175 0.000 1.419 76 I CB 0.839 38.657 38.000 -0.303 0.000 1.394 76 I HN 0.724 nan 8.210 nan 0.000 0.562 77 D N 8.948 129.254 120.400 -0.157 0.000 2.317 77 D HA 0.144 4.783 4.640 -0.003 0.000 0.252 77 D C -1.682 174.449 176.300 -0.281 0.000 1.174 77 D CA -1.270 52.572 54.000 -0.263 0.000 0.866 77 D CB 1.916 42.434 40.800 -0.470 0.000 1.127 77 D HN 0.302 nan 8.370 nan 0.000 0.467 78 P HA 0.066 nan 4.420 nan 0.000 0.249 78 P C 0.461 177.375 177.300 -0.642 0.000 1.229 78 P CA 0.178 62.935 63.100 -0.572 0.000 0.788 78 P CB 0.118 31.380 31.700 -0.730 0.000 1.072 79 F N -1.243 118.660 119.950 -0.079 0.000 2.557 79 F HA 0.280 4.805 4.527 -0.002 0.000 0.278 79 F C 1.494 177.393 175.800 0.165 0.000 1.051 79 F CA -0.712 57.286 58.000 -0.002 0.000 1.357 79 F CB -0.966 37.993 39.000 -0.068 0.000 1.104 79 F HN -0.294 nan 8.300 nan 0.000 0.654 80 F N 0.883 120.971 119.950 0.230 0.000 2.629 80 F HA 0.091 4.616 4.527 -0.003 0.000 0.369 80 F C 1.593 177.450 175.800 0.095 0.000 1.125 80 F CA -0.288 57.793 58.000 0.135 0.000 1.330 80 F CB 0.549 39.612 39.000 0.104 0.000 1.071 80 F HN 0.035 nan 8.300 nan 0.000 0.595 81 A N 2.112 125.084 122.820 0.253 0.000 1.968 81 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 81 A C 0.461 178.136 177.584 0.150 0.000 1.169 81 A CA 0.775 52.907 52.037 0.158 0.000 0.638 81 A CB -0.254 18.808 19.000 0.103 0.000 0.812 81 A HN 0.679 nan 8.150 nan 0.000 0.446 82 D N 0.111 120.615 120.400 0.173 0.000 2.168 82 D HA 0.260 4.898 4.640 -0.003 0.000 0.246 82 D C -0.663 175.789 176.300 0.253 0.000 1.050 82 D CA -0.045 54.084 54.000 0.215 0.000 0.857 82 D CB 1.448 42.428 40.800 0.300 0.000 1.169 82 D HN 0.035 nan 8.370 nan 0.000 0.453 83 S N 1.227 117.049 115.700 0.203 0.000 2.629 83 S HA 0.102 4.571 4.470 -0.003 0.000 0.302 83 S C 0.006 174.737 174.600 0.218 0.000 1.244 83 S CA 0.213 58.515 58.200 0.171 0.000 1.098 83 S CB -0.327 62.949 63.200 0.127 0.000 0.858 83 S HN 0.509 nan 8.310 nan 0.000 0.502 84 T N 4.819 119.501 114.554 0.214 0.000 2.916 84 T HA 0.558 4.907 4.350 -0.003 0.000 0.298 84 T C -1.105 173.674 174.700 0.131 0.000 1.031 84 T CA -0.904 61.346 62.100 0.249 0.000 0.993 84 T CB 1.163 70.279 68.868 0.414 0.000 1.045 84 T HN 0.441 nan 8.240 nan 0.000 0.454 85 L N 5.389 126.674 121.223 0.104 0.000 2.296 85 L HA 0.681 5.019 4.340 -0.003 0.000 0.286 85 L C -0.704 176.207 176.870 0.070 0.000 1.023 85 L CA -0.689 54.178 54.840 0.045 0.000 0.812 85 L CB 0.767 42.846 42.059 0.034 0.000 1.223 85 L HN 0.725 nan 8.230 nan 0.000 0.421 86 I N 6.115 126.703 120.570 0.030 0.000 2.428 86 I HA 0.338 4.507 4.170 -0.003 0.000 0.289 86 I C -0.381 175.770 176.117 0.057 0.000 1.019 86 I CA -0.075 61.244 61.300 0.031 0.000 1.351 86 I CB 0.932 38.900 38.000 -0.053 0.000 1.412 86 I HN 0.479 nan 8.210 nan 0.000 0.513 87 I N 5.887 126.509 120.570 0.086 0.000 2.500 87 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 87 I C -0.096 176.083 176.117 0.104 0.000 1.063 87 I CA -0.659 60.708 61.300 0.111 0.000 1.062 87 I CB 1.789 39.884 38.000 0.159 0.000 1.223 87 I HN 0.559 nan 8.210 nan 0.000 0.435 88 R N 4.464 125.021 120.500 0.094 0.000 2.590 88 R HA 0.498 4.836 4.340 -0.003 0.000 0.274 88 R C -1.062 175.294 176.300 0.094 0.000 1.061 88 R CA 0.240 56.401 56.100 0.102 0.000 1.081 88 R CB 0.709 31.068 30.300 0.099 0.000 0.984 88 R HN 0.710 nan 8.270 nan 0.000 0.448 89 C N 1.809 121.174 119.300 0.109 0.000 2.913 89 C HA 0.543 5.001 4.460 -0.003 0.000 0.322 89 C C -1.029 173.977 174.990 0.026 0.000 1.292 89 C CA -0.835 58.210 59.018 0.046 0.000 1.649 89 C CB 2.083 29.836 27.740 0.022 0.000 2.139 89 C HN 0.774 nan 8.230 nan 0.000 0.475 90 D N 0.929 121.307 120.400 -0.036 0.000 2.269 90 D HA 0.460 5.098 4.640 -0.003 0.000 0.244 90 D C -0.867 175.375 176.300 -0.096 0.000 0.992 90 D CA -0.167 53.797 54.000 -0.061 0.000 0.894 90 D CB 1.672 42.434 40.800 -0.064 0.000 1.248 90 D HN 0.222 nan 8.370 nan 0.000 0.468 91 I N 2.514 123.019 120.570 -0.108 0.000 2.312 91 I HA 0.301 4.470 4.170 -0.003 0.000 0.290 91 I C 0.182 176.241 176.117 -0.097 0.000 1.008 91 I CA -0.320 60.906 61.300 -0.123 0.000 1.226 91 I CB 0.397 38.279 38.000 -0.196 0.000 1.371 91 I HN 0.138 nan 8.210 nan 0.000 0.468 92 L N 4.425 125.597 121.223 -0.085 0.000 2.330 92 L HA 0.509 4.847 4.340 -0.003 0.000 0.271 92 L C 0.246 177.053 176.870 -0.104 0.000 1.013 92 L CA -1.000 53.795 54.840 -0.075 0.000 0.816 92 L CB 1.842 43.864 42.059 -0.062 0.000 1.287 92 L HN 0.426 nan 8.230 nan 0.000 0.435 93 E N 2.226 122.370 120.200 -0.094 0.000 2.338 93 E HA 0.235 4.584 4.350 -0.003 0.000 0.272 93 E C -2.391 174.157 176.600 -0.086 0.000 1.029 93 E CA -1.490 54.837 56.400 -0.122 0.000 0.872 93 E CB 0.947 30.599 29.700 -0.081 0.000 1.015 93 E HN 0.189 nan 8.360 nan 0.000 0.417 94 P HA 0.066 nan 4.420 nan 0.000 0.267 94 P C 0.565 177.838 177.300 -0.046 0.000 1.200 94 P CA 0.927 63.992 63.100 -0.059 0.000 0.772 94 P CB 0.880 32.542 31.700 -0.063 0.000 0.855 95 G N 1.720 110.500 108.800 -0.033 0.000 5.229 95 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.250 95 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.250 95 G C 1.517 176.402 174.900 -0.025 0.000 1.380 95 G CA 0.945 46.029 45.100 -0.025 0.000 0.933 95 G HN 0.628 nan 8.290 nan 0.000 0.731 96 T N 0.333 114.869 114.554 -0.029 0.000 2.720 96 T HA 0.033 4.382 4.350 -0.003 0.000 0.268 96 T C 1.642 176.326 174.700 -0.027 0.000 1.037 96 T CA 2.207 64.291 62.100 -0.026 0.000 1.144 96 T CB -0.331 68.521 68.868 -0.027 0.000 0.864 96 T HN 1.528 nan 8.240 nan 0.000 0.444 97 L N 0.690 121.893 121.223 -0.034 0.000 3.843 97 L HA -0.173 4.165 4.340 -0.003 0.000 0.411 97 L C 1.460 178.309 176.870 -0.035 0.000 1.205 97 L CA 1.372 56.190 54.840 -0.036 0.000 0.945 97 L CB -1.704 40.337 42.059 -0.030 0.000 1.929 97 L HN 0.537 nan 8.230 nan 0.000 0.934 98 Q N 0.775 120.555 119.800 -0.034 0.000 2.123 98 Q HA 0.210 4.548 4.340 -0.003 0.000 0.196 98 Q C 1.016 176.992 176.000 -0.040 0.000 0.958 98 Q CA 1.378 57.161 55.803 -0.032 0.000 0.841 98 Q CB 0.489 29.210 28.738 -0.028 0.000 0.915 98 Q HN 0.773 nan 8.270 nan 0.000 0.455 99 G N 0.977 109.753 108.800 -0.040 0.000 2.951 99 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.508 99 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.508 99 G C -1.181 173.697 174.900 -0.037 0.000 1.203 99 G CA -0.350 44.720 45.100 -0.051 0.000 1.209 99 G HN 0.257 nan 8.290 nan 0.000 0.552 100 Y N 2.466 122.637 120.300 -0.216 0.000 2.969 100 Y HA 0.001 4.550 4.550 -0.003 0.000 0.339 100 Y C 1.488 177.226 175.900 -0.270 0.000 1.272 100 Y CA 0.737 58.672 58.100 -0.276 0.000 1.577 100 Y CB 0.615 38.823 38.460 -0.418 0.000 1.234 100 Y HN 0.613 nan 8.280 nan 0.000 0.590 101 D N 4.306 124.437 120.400 -0.449 0.000 2.149 101 D HA -0.170 4.468 4.640 -0.003 0.000 0.198 101 D C 1.724 177.620 176.300 -0.674 0.000 0.990 101 D CA 1.610 55.321 54.000 -0.482 0.000 0.839 101 D CB 0.091 40.687 40.800 -0.340 0.000 0.948 101 D HN 0.580 nan 8.370 nan 0.000 0.460 102 R N 0.266 120.005 120.500 -1.268 0.000 2.317 102 R HA 0.054 4.392 4.340 -0.003 0.000 0.208 102 R C -0.050 175.856 176.300 -0.656 0.000 0.914 102 R CA -0.094 55.447 56.100 -0.931 0.000 1.060 102 R CB 0.243 29.962 30.300 -0.968 0.000 1.015 102 R HN -0.022 nan 8.270 nan 0.000 0.498 103 D N 0.528 120.548 120.400 -0.635 0.000 2.336 103 D HA 0.061 4.700 4.640 -0.003 0.000 0.249 103 D C -1.774 174.406 176.300 -0.200 0.000 1.213 103 D CA -2.503 51.316 54.000 -0.302 0.000 0.870 103 D CB 1.473 42.126 40.800 -0.245 0.000 1.076 103 D HN -0.136 nan 8.370 nan 0.000 0.483 104 P HA -0.140 nan 4.420 nan 0.000 0.216 104 P C 1.307 178.401 177.300 -0.343 0.000 1.150 104 P CA 1.008 64.037 63.100 -0.117 0.000 0.843 104 P CB 0.230 31.970 31.700 0.067 0.000 0.787 105 R N -0.702 119.486 120.500 -0.520 0.000 2.073 105 R HA -0.029 4.309 4.340 -0.003 0.000 0.229 105 R C 2.230 178.349 176.300 -0.300 0.000 1.120 105 R CA 1.521 57.224 56.100 -0.662 0.000 0.967 105 R CB -0.508 29.444 30.300 -0.580 0.000 0.862 105 R HN 0.062 nan 8.270 nan 0.000 0.436 106 S N 0.790 116.349 115.700 -0.235 0.000 2.368 106 S HA -0.110 4.359 4.470 -0.003 0.000 0.225 106 S C 1.851 176.334 174.600 -0.196 0.000 1.030 106 S CA 1.247 59.340 58.200 -0.179 0.000 0.999 106 S CB -0.163 62.935 63.200 -0.170 0.000 0.844 106 S HN 0.294 nan 8.310 nan 0.000 0.459 107 I N 1.553 121.960 120.570 -0.272 0.000 2.208 107 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 107 I C 2.658 178.632 176.117 -0.239 0.000 1.097 107 I CA 1.215 62.296 61.300 -0.366 0.000 1.363 107 I CB -0.507 37.142 38.000 -0.585 0.000 1.051 107 I HN 0.278 nan 8.210 nan 0.000 0.413 108 A N 0.653 123.394 122.820 -0.131 0.000 1.930 108 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 108 A C 2.316 179.914 177.584 0.022 0.000 1.175 108 A CA 1.441 53.482 52.037 0.007 0.000 0.627 108 A CB -0.365 18.726 19.000 0.151 0.000 0.815 108 A HN 0.312 nan 8.150 nan 0.000 0.443 109 K N -0.535 119.856 120.400 -0.014 0.000 2.057 109 K HA -0.096 4.223 4.320 -0.003 0.000 0.206 109 K C 2.279 178.888 176.600 0.014 0.000 1.050 109 K CA 1.357 57.649 56.287 0.009 0.000 0.935 109 K CB -0.178 32.313 32.500 -0.016 0.000 0.715 109 K HN 0.388 nan 8.250 nan 0.000 0.439 110 R N 0.318 120.801 120.500 -0.029 0.000 2.096 110 R HA -0.104 4.235 4.340 -0.003 0.000 0.235 110 R C 2.312 178.642 176.300 0.051 0.000 1.127 110 R CA 1.309 57.401 56.100 -0.013 0.000 0.968 110 R CB -0.309 29.939 30.300 -0.087 0.000 0.861 110 R HN 0.180 nan 8.270 nan 0.000 0.440 111 A N 1.108 123.952 122.820 0.041 0.000 1.968 111 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 111 A C 1.843 179.545 177.584 0.196 0.000 1.169 111 A CA 1.037 53.148 52.037 0.122 0.000 0.638 111 A CB -0.141 18.929 19.000 0.116 0.000 0.812 111 A HN 0.245 nan 8.150 nan 0.000 0.446 112 E N 0.036 120.324 120.200 0.147 0.000 2.107 112 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 112 E C 1.229 177.912 176.600 0.138 0.000 0.982 112 E CA 1.109 57.599 56.400 0.150 0.000 0.809 112 E CB -0.209 29.562 29.700 0.119 0.000 0.756 112 E HN 0.531 nan 8.360 nan 0.000 0.459 113 D N 0.485 120.958 120.400 0.122 0.000 2.084 113 D HA -0.183 4.456 4.640 -0.003 0.000 0.194 113 D C 1.794 178.175 176.300 0.135 0.000 0.990 113 D CA 0.981 55.044 54.000 0.105 0.000 0.826 113 D CB -0.550 40.301 40.800 0.086 0.000 0.971 113 D HN 0.203 nan 8.370 nan 0.000 0.453 114 Y N 1.396 121.724 120.300 0.047 0.000 2.256 114 Y HA -0.176 4.372 4.550 -0.003 0.000 0.288 114 Y C 2.182 178.126 175.900 0.073 0.000 1.155 114 Y CA 1.054 59.187 58.100 0.055 0.000 1.203 114 Y CB -0.190 38.303 38.460 0.056 0.000 0.980 114 Y HN -0.039 nan 8.280 nan 0.000 0.530 115 L N 0.059 121.379 121.223 0.162 0.000 2.017 115 L HA -0.246 4.093 4.340 -0.003 0.000 0.208 115 L C 2.444 179.313 176.870 -0.003 0.000 1.073 115 L CA 1.869 56.765 54.840 0.093 0.000 0.745 115 L CB -0.435 41.724 42.059 0.167 0.000 0.894 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 R N -0.537 119.977 120.500 0.022 0.000 2.081 116 R HA -0.144 4.195 4.340 -0.003 0.000 0.235 116 R C 2.302 178.580 176.300 -0.037 0.000 1.131 116 R CA 1.329 57.433 56.100 0.006 0.000 0.960 116 R CB -0.425 29.891 30.300 0.027 0.000 0.856 116 R HN 0.456 nan 8.270 nan 0.000 0.436 117 A N 0.809 123.590 122.820 -0.066 0.000 1.908 117 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 117 A C 2.194 179.689 177.584 -0.149 0.000 1.181 117 A CA 2.205 54.186 52.037 -0.094 0.000 0.627 117 A CB -0.953 17.996 19.000 -0.085 0.000 0.818 117 A HN 0.533 nan 8.150 nan 0.000 0.445 118 T N -3.989 110.410 114.554 -0.259 0.000 3.118 118 T HA 0.334 4.683 4.350 -0.003 0.000 0.260 118 T C 1.533 176.176 174.700 -0.095 0.000 1.139 118 T CA 1.120 63.086 62.100 -0.223 0.000 1.085 118 T CB -0.370 68.305 68.868 -0.321 0.000 0.934 118 T HN 1.750 nan 8.240 nan 0.000 0.518 119 G N 1.552 110.315 108.800 -0.063 0.000 2.175 119 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.265 119 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.265 119 G C 0.834 175.739 174.900 0.009 0.000 0.979 119 G CA 0.529 45.619 45.100 -0.017 0.000 0.663 119 G HN 0.618 nan 8.290 nan 0.000 0.533 120 I N 0.176 120.754 120.570 0.015 0.000 2.454 120 I HA 0.230 4.398 4.170 -0.003 0.000 0.254 120 I C 1.536 177.702 176.117 0.082 0.000 1.156 120 I CA 1.435 62.772 61.300 0.062 0.000 1.433 120 I CB -0.377 37.678 38.000 0.093 0.000 1.082 120 I HN 0.717 nan 8.210 nan 0.000 0.432 121 A N 0.659 123.520 122.820 0.068 0.000 2.515 121 A HA 0.351 4.669 4.320 -0.003 0.000 0.292 121 A C -0.728 176.887 177.584 0.052 0.000 1.065 121 A CA -0.223 51.854 52.037 0.066 0.000 0.641 121 A CB 0.443 19.495 19.000 0.086 0.000 1.306 121 A HN 0.153 nan 8.150 nan 0.000 0.441 122 D N -0.988 119.438 120.400 0.044 0.000 2.423 122 D HA 0.259 4.897 4.640 -0.003 0.000 0.212 122 D C 0.577 176.910 176.300 0.054 0.000 1.060 122 D CA 1.224 55.250 54.000 0.043 0.000 0.872 122 D CB 0.343 41.163 40.800 0.033 0.000 1.012 122 D HN 0.781 nan 8.370 nan 0.000 0.503 123 T N -1.536 113.049 114.554 0.051 0.000 2.933 123 T HA 0.634 4.982 4.350 -0.003 0.000 0.305 123 T C -0.652 174.079 174.700 0.052 0.000 1.092 123 T CA -0.999 61.138 62.100 0.061 0.000 1.008 123 T CB 2.162 71.063 68.868 0.055 0.000 1.102 123 T HN -0.048 nan 8.240 nan 0.000 0.469 124 V N 2.370 122.344 119.914 0.100 0.000 2.398 124 V HA 0.610 4.728 4.120 -0.003 0.000 0.286 124 V C -0.751 175.416 176.094 0.121 0.000 1.026 124 V CA -0.981 61.382 62.300 0.106 0.000 0.868 124 V CB 1.046 33.033 31.823 0.274 0.000 0.982 124 V HN 0.742 nan 8.190 nan 0.000 0.443 125 L N 5.060 126.253 121.223 -0.050 0.000 2.296 125 L HA 0.636 4.975 4.340 -0.003 0.000 0.286 125 L C -0.658 176.130 176.870 -0.137 0.000 1.023 125 L CA -0.241 54.587 54.840 -0.020 0.000 0.812 125 L CB 0.998 42.939 42.059 -0.197 0.000 1.223 125 L HN 0.515 nan 8.230 nan 0.000 0.421 126 F N 0.965 120.878 119.950 -0.062 0.000 2.507 126 F HA 0.690 5.216 4.527 -0.003 0.000 0.325 126 F C 0.645 176.414 175.800 -0.051 0.000 1.116 126 F CA -0.616 57.271 58.000 -0.188 0.000 0.930 126 F CB 2.475 41.197 39.000 -0.464 0.000 1.146 126 F HN 0.441 nan 8.300 nan 0.000 0.447 127 G N 4.358 113.209 108.800 0.084 0.000 3.712 127 G HA2 0.517 4.476 3.960 -0.003 0.000 0.327 127 G HA3 0.517 4.476 3.960 -0.003 0.000 0.327 127 G C -3.259 171.741 174.900 0.167 0.000 1.566 127 G CA -1.454 43.744 45.100 0.163 0.000 0.953 127 G HN 0.216 nan 8.290 nan 0.000 0.488 128 P HA 0.319 nan 4.420 nan 0.000 0.278 128 P C -0.350 177.011 177.300 0.102 0.000 1.238 128 P CA -0.270 62.911 63.100 0.136 0.000 0.794 128 P CB 1.526 33.341 31.700 0.193 0.000 0.955 129 E N 2.581 122.839 120.200 0.096 0.000 2.969 129 E HA 0.216 4.565 4.350 -0.003 0.000 0.213 129 E C -2.189 174.406 176.600 -0.008 0.000 1.107 129 E CA -1.861 54.578 56.400 0.064 0.000 1.007 129 E CB 0.470 30.235 29.700 0.108 0.000 1.326 129 E HN 0.415 nan 8.360 nan 0.000 0.432 130 P HA 0.098 nan 4.420 nan 0.000 0.282 130 P C -0.464 176.960 177.300 0.206 0.000 1.262 130 P CA -0.063 63.053 63.100 0.026 0.000 0.773 130 P CB 1.280 32.895 31.700 -0.141 0.000 0.879 131 E N 2.423 122.726 120.200 0.171 0.000 2.227 131 E HA 0.636 4.984 4.350 -0.003 0.000 0.268 131 E C -0.372 176.305 176.600 0.129 0.000 0.990 131 E CA -0.543 55.883 56.400 0.043 0.000 0.856 131 E CB 0.958 30.576 29.700 -0.137 0.000 1.159 131 E HN 0.473 nan 8.360 nan 0.000 0.401 132 F N -1.235 118.541 119.950 -0.291 0.000 2.789 132 F HA 0.651 5.177 4.527 -0.003 0.000 0.319 132 F C -1.616 173.810 175.800 -0.624 0.000 1.168 132 F CA -1.273 56.425 58.000 -0.503 0.000 0.934 132 F CB 0.954 39.389 39.000 -0.941 0.000 1.375 132 F HN 0.258 nan 8.300 nan 0.000 0.480 133 F N 1.448 121.226 119.950 -0.288 0.000 2.532 133 F HA 0.704 5.230 4.527 -0.002 0.000 0.321 133 F C -0.824 174.657 175.800 -0.533 0.000 1.089 133 F CA -0.845 56.855 58.000 -0.499 0.000 0.926 133 F CB 2.249 40.808 39.000 -0.735 0.000 1.168 133 F HN 0.334 nan 8.300 nan 0.000 0.459 134 L N 4.325 125.380 121.223 -0.279 0.000 2.319 134 L HA 0.506 4.845 4.340 -0.003 0.000 0.281 134 L C -0.971 175.864 176.870 -0.058 0.000 1.005 134 L CA -0.316 54.423 54.840 -0.168 0.000 0.828 134 L CB 0.991 43.019 42.059 -0.053 0.000 1.227 134 L HN 0.562 nan 8.230 nan 0.000 0.415 135 F N 1.087 121.126 119.950 0.148 0.000 2.572 135 F HA 0.377 4.903 4.527 -0.003 0.000 0.342 135 F C 0.859 176.730 175.800 0.119 0.000 1.064 135 F CA -0.879 57.209 58.000 0.147 0.000 1.008 135 F CB 1.807 40.898 39.000 0.153 0.000 1.303 135 F HN 0.403 nan 8.300 nan 0.000 0.492 136 D N -0.596 120.014 120.400 0.351 0.000 2.379 136 D HA 0.057 4.696 4.640 -0.003 0.000 0.218 136 D C -0.685 175.721 176.300 0.177 0.000 1.006 136 D CA 0.993 55.122 54.000 0.215 0.000 0.893 136 D CB 0.436 41.347 40.800 0.184 0.000 1.019 136 D HN 0.447 nan 8.370 nan 0.000 0.503 137 D N -0.407 120.101 120.400 0.181 0.000 2.977 137 D HA 0.383 5.021 4.640 -0.003 0.000 0.220 137 D C -1.812 174.543 176.300 0.092 0.000 1.267 137 D CA -0.619 53.451 54.000 0.117 0.000 0.884 137 D CB 1.878 42.727 40.800 0.082 0.000 1.667 137 D HN -0.186 nan 8.370 nan 0.000 0.536 138 I N 2.648 123.275 120.570 0.096 0.000 2.512 138 I HA 0.565 4.734 4.170 -0.003 0.000 0.287 138 I C -1.587 174.553 176.117 0.037 0.000 1.069 138 I CA -0.169 61.191 61.300 0.100 0.000 1.056 138 I CB 1.329 39.475 38.000 0.244 0.000 1.229 138 I HN 0.438 nan 8.210 nan 0.000 0.429 139 R N 6.727 127.240 120.500 0.022 0.000 2.686 139 R HA 0.851 5.189 4.340 -0.003 0.000 0.283 139 R C -1.615 174.651 176.300 -0.058 0.000 0.978 139 R CA -0.550 55.496 56.100 -0.090 0.000 0.897 139 R CB 2.008 32.312 30.300 0.006 0.000 1.192 139 R HN 0.574 nan 8.270 nan 0.000 0.457 140 F N -1.366 118.462 119.950 -0.204 0.000 2.741 140 F HA 0.871 5.396 4.527 -0.003 0.000 0.311 140 F C -0.708 174.788 175.800 -0.507 0.000 1.149 140 F CA -1.069 56.617 58.000 -0.523 0.000 0.930 140 F CB 1.371 40.199 39.000 -0.286 0.000 1.312 140 F HN 0.660 nan 8.300 nan 0.000 0.450 141 G N -0.178 108.444 108.800 -0.298 0.000 2.387 141 G HA2 0.784 4.742 3.960 -0.003 0.000 0.294 141 G HA3 0.784 4.742 3.960 -0.003 0.000 0.294 141 G C -2.490 172.407 174.900 -0.005 0.000 1.509 141 G CA -0.320 44.749 45.100 -0.052 0.000 0.806 141 G HN 1.839 nan 8.290 nan 0.000 0.546 142 A N -0.187 122.664 122.820 0.051 0.000 2.465 142 A HA 0.975 5.293 4.320 -0.003 0.000 0.292 142 A C -0.163 177.449 177.584 0.046 0.000 1.041 142 A CA 0.381 52.444 52.037 0.045 0.000 0.718 142 A CB 1.390 20.406 19.000 0.027 0.000 1.266 142 A HN 2.359 nan 8.150 nan 0.000 0.403 143 S N 1.628 117.354 115.700 0.044 0.000 2.720 143 S HA 0.591 5.060 4.470 -0.003 0.000 0.287 143 S C 0.901 175.521 174.600 0.034 0.000 1.168 143 S CA -0.020 58.201 58.200 0.035 0.000 0.832 143 S CB 0.617 63.835 63.200 0.031 0.000 1.166 143 S HN 1.356 nan 8.310 nan 0.000 0.493 144 I N 1.552 122.140 120.570 0.030 0.000 2.264 144 I HA -0.177 3.991 4.170 -0.003 0.000 0.248 144 I C 2.022 178.160 176.117 0.035 0.000 1.111 144 I CA 2.162 63.483 61.300 0.035 0.000 1.382 144 I CB -0.263 37.755 38.000 0.030 0.000 1.060 144 I HN 0.845 nan 8.210 nan 0.000 0.418 145 S N -0.379 115.332 115.700 0.019 0.000 2.603 145 S HA 0.400 4.869 4.470 -0.003 0.000 0.220 145 S C 0.693 175.276 174.600 -0.028 0.000 0.967 145 S CA 0.128 58.329 58.200 0.001 0.000 0.920 145 S CB 0.213 63.406 63.200 -0.011 0.000 0.773 145 S HN 0.687 nan 8.310 nan 0.000 0.529 146 G N -0.003 108.789 108.800 -0.013 0.000 2.327 146 G HA2 0.456 4.414 3.960 -0.003 0.000 0.291 146 G HA3 0.456 4.414 3.960 -0.003 0.000 0.291 146 G C -1.521 173.385 174.900 0.010 0.000 1.290 146 G CA -0.286 44.787 45.100 -0.045 0.000 0.857 146 G HN 0.843 nan 8.290 nan 0.000 0.520 147 S N -0.436 115.270 115.700 0.009 0.000 2.596 147 S HA 0.917 5.386 4.470 -0.003 0.000 0.270 147 S C -1.083 173.577 174.600 0.101 0.000 1.155 147 S CA -0.429 57.798 58.200 0.044 0.000 0.827 147 S CB 2.274 65.466 63.200 -0.013 0.000 1.130 147 S HN 2.116 nan 8.310 nan 0.000 0.467 148 H N -1.654 117.394 119.070 -0.038 0.000 3.005 148 H HA 0.741 5.295 4.556 -0.003 0.000 0.311 148 H C -2.303 173.031 175.328 0.010 0.000 1.366 148 H CA -0.782 55.238 56.048 -0.046 0.000 1.210 148 H CB 0.879 30.605 29.762 -0.059 0.000 1.894 148 H HN 0.959 nan 8.280 nan 0.000 0.520 149 V N 1.074 120.963 119.914 -0.042 0.000 2.777 149 V HA 0.778 4.896 4.120 -0.003 0.000 0.306 149 V C -1.393 174.699 176.094 -0.002 0.000 1.112 149 V CA 0.230 62.506 62.300 -0.040 0.000 0.917 149 V CB 1.221 33.005 31.823 -0.065 0.000 1.018 149 V HN 1.308 nan 8.190 nan 0.000 0.426 150 A N 7.650 130.479 122.820 0.014 0.000 2.357 150 A HA 0.854 5.172 4.320 -0.003 0.000 0.295 150 A C -0.967 176.546 177.584 -0.118 0.000 1.121 150 A CA -0.471 51.528 52.037 -0.064 0.000 0.742 150 A CB 0.969 19.964 19.000 -0.009 0.000 1.181 150 A HN 0.847 nan 8.150 nan 0.000 0.454 151 I N 1.612 122.030 120.570 -0.254 0.000 2.437 151 I HA 0.499 4.667 4.170 -0.003 0.000 0.298 151 I C -0.696 175.307 176.117 -0.190 0.000 0.984 151 I CA -0.288 60.795 61.300 -0.362 0.000 1.214 151 I CB 1.992 39.624 38.000 -0.613 0.000 1.365 151 I HN 0.617 nan 8.210 nan 0.000 0.469 152 D N 3.651 124.011 120.400 -0.066 0.000 2.927 152 D HA 0.444 5.083 4.640 -0.003 0.000 0.219 152 D C -1.804 174.641 176.300 0.240 0.000 1.248 152 D CA -0.269 53.883 54.000 0.254 0.000 0.861 152 D CB 2.108 43.031 40.800 0.204 0.000 1.677 152 D HN 0.524 nan 8.370 nan 0.000 0.511 153 D N 2.109 122.682 120.400 0.288 0.000 2.655 153 D HA 0.218 4.856 4.640 -0.003 0.000 0.229 153 D C 0.475 176.826 176.300 0.084 0.000 1.229 153 D CA -0.629 53.502 54.000 0.217 0.000 0.807 153 D CB 1.531 42.530 40.800 0.331 0.000 1.514 153 D HN 0.229 nan 8.370 nan 0.000 0.444 154 I N 1.832 122.464 120.570 0.103 0.000 2.423 154 I HA -0.130 4.039 4.170 -0.003 0.000 0.254 154 I C 1.378 177.467 176.117 -0.048 0.000 1.151 154 I CA 1.754 63.081 61.300 0.045 0.000 1.421 154 I CB 0.016 38.033 38.000 0.028 0.000 1.079 154 I HN 0.507 nan 8.210 nan 0.000 0.431 155 E N 0.143 120.320 120.200 -0.039 0.000 2.385 155 E HA 0.108 4.456 4.350 -0.003 0.000 0.194 155 E C 1.217 177.667 176.600 -0.250 0.000 1.013 155 E CA 0.339 56.696 56.400 -0.071 0.000 0.866 155 E CB -0.194 29.540 29.700 0.058 0.000 0.832 155 E HN 0.552 nan 8.360 nan 0.000 0.500 156 G N 1.091 109.575 108.800 -0.527 0.000 2.202 156 G HA2 0.059 4.018 3.960 -0.003 0.000 0.251 156 G HA3 0.059 4.018 3.960 -0.003 0.000 0.251 156 G C 0.976 175.257 174.900 -1.033 0.000 1.219 156 G CA 0.397 44.684 45.100 -1.355 0.000 0.943 156 G HN 0.187 nan 8.290 nan 0.000 0.465 157 A N 3.059 125.517 122.820 -0.603 0.000 2.024 157 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 157 A C 1.943 179.467 177.584 -0.101 0.000 1.164 157 A CA 1.805 53.714 52.037 -0.214 0.000 0.643 157 A CB -0.593 18.391 19.000 -0.027 0.000 0.806 157 A HN 1.149 nan 8.150 nan 0.000 0.451 158 W N -0.317 121.013 121.300 0.050 0.000 2.525 158 W HA 0.037 4.696 4.660 -0.002 0.000 0.259 158 W C 0.895 177.442 176.519 0.047 0.000 1.253 158 W CA 0.659 58.027 57.345 0.037 0.000 1.262 158 W CB -0.608 28.865 29.460 0.022 0.000 1.122 158 W HN 0.170 nan 8.180 nan 0.000 0.607 159 N N 0.978 119.597 118.700 -0.136 0.000 2.398 159 N HA -0.081 4.658 4.740 -0.003 0.000 0.188 159 N C 1.699 177.257 175.510 0.080 0.000 1.122 159 N CA 1.174 54.242 53.050 0.030 0.000 0.866 159 N CB -0.178 38.318 38.487 0.015 0.000 0.970 159 N HN 0.402 nan 8.380 nan 0.000 0.462 160 S N -0.217 115.501 115.700 0.029 0.000 2.440 160 S HA -0.119 4.349 4.470 -0.003 0.000 0.238 160 S C 1.840 176.472 174.600 0.054 0.000 1.010 160 S CA 1.321 59.537 58.200 0.026 0.000 0.972 160 S CB -0.249 62.958 63.200 0.012 0.000 0.774 160 S HN 0.325 nan 8.310 nan 0.000 0.501 161 S N -0.270 115.476 115.700 0.076 0.000 2.524 161 S HA 0.198 4.666 4.470 -0.003 0.000 0.215 161 S C 0.546 175.184 174.600 0.064 0.000 0.986 161 S CA -0.367 57.872 58.200 0.065 0.000 0.911 161 S CB -0.457 62.780 63.200 0.062 0.000 0.805 161 S HN 0.353 nan 8.310 nan 0.000 0.501 162 T N 3.734 118.338 114.554 0.084 0.000 2.916 162 T HA 0.194 4.543 4.350 -0.003 0.000 0.303 162 T C -0.121 174.572 174.700 -0.012 0.000 1.025 162 T CA 0.103 62.200 62.100 -0.006 0.000 1.142 162 T CB 0.509 69.317 68.868 -0.100 0.000 0.947 162 T HN 0.276 nan 8.240 nan 0.000 0.544 163 K N 2.719 123.058 120.400 -0.101 0.000 2.258 163 K HA 0.324 4.643 4.320 -0.003 0.000 0.284 163 K C -0.917 175.587 176.600 -0.161 0.000 1.051 163 K CA -0.246 56.016 56.287 -0.043 0.000 0.923 163 K CB 0.721 33.200 32.500 -0.035 0.000 1.046 163 K HN 0.550 nan 8.250 nan 0.000 0.474 164 Y N 0.474 120.778 120.300 0.005 0.000 2.549 164 Y HA 0.030 4.578 4.550 -0.003 0.000 0.339 164 Y C 1.533 177.436 175.900 0.005 0.000 1.053 164 Y CA -0.541 57.563 58.100 0.007 0.000 1.105 164 Y CB 1.549 40.011 38.460 0.004 0.000 1.258 164 Y HN 0.660 nan 8.280 nan 0.000 0.478 165 E N -0.192 120.109 120.200 0.167 0.000 2.427 165 E HA 0.018 4.367 4.350 -0.003 0.000 0.196 165 E C 0.943 177.593 176.600 0.083 0.000 1.028 165 E CA 0.927 57.382 56.400 0.091 0.000 0.864 165 E CB 0.022 29.757 29.700 0.058 0.000 0.813 165 E HN 0.834 nan 8.360 nan 0.000 0.514 166 G N 0.563 109.422 108.800 0.099 0.000 3.651 166 G HA2 0.473 4.431 3.960 -0.003 0.000 0.279 166 G HA3 0.473 4.431 3.960 -0.003 0.000 0.279 166 G C 0.318 175.248 174.900 0.050 0.000 1.024 166 G CA -0.087 45.047 45.100 0.056 0.000 0.813 166 G HN 0.532 nan 8.290 nan 0.000 0.518 167 G N 0.190 109.042 108.800 0.086 0.000 2.788 167 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 167 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 167 G C -0.833 174.100 174.900 0.055 0.000 1.147 167 G CA -0.690 44.451 45.100 0.068 0.000 0.755 167 G HN 0.434 nan 8.290 nan 0.000 0.634 168 N N 0.869 119.613 118.700 0.073 0.000 2.430 168 N HA 0.262 5.000 4.740 -0.003 0.000 0.265 168 N C 1.344 176.799 175.510 -0.092 0.000 1.100 168 N CA -0.542 52.509 53.050 0.002 0.000 0.961 168 N CB 1.016 39.586 38.487 0.139 0.000 1.075 168 N HN 0.459 nan 8.380 nan 0.000 0.478 169 K N 2.518 122.813 120.400 -0.176 0.000 2.305 169 K HA 0.093 4.411 4.320 -0.003 0.000 0.199 169 K C 1.073 177.540 176.600 -0.221 0.000 1.047 169 K CA 0.722 56.923 56.287 -0.143 0.000 0.976 169 K CB -0.334 32.104 32.500 -0.103 0.000 0.765 169 K HN 0.824 nan 8.250 nan 0.000 0.474 170 G N 2.001 110.670 108.800 -0.218 0.000 2.168 170 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.263 170 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.263 170 G C -0.178 174.526 174.900 -0.327 0.000 0.977 170 G CA 0.294 45.242 45.100 -0.253 0.000 0.659 170 G HN 0.416 nan 8.290 nan 0.000 0.533 171 H N 0.962 119.997 119.070 -0.058 0.000 2.818 171 H HA 0.420 4.975 4.556 -0.003 0.000 0.269 171 H C 1.010 176.304 175.328 -0.056 0.000 1.277 171 H CA 0.281 56.301 56.048 -0.048 0.000 1.290 171 H CB 0.198 29.936 29.762 -0.040 0.000 1.479 171 H HN 0.753 nan 8.280 nan 0.000 0.507 172 R N 2.006 122.521 120.500 0.025 0.000 2.771 172 R HA 0.509 4.848 4.340 -0.003 0.000 0.274 172 R C -3.111 173.175 176.300 -0.023 0.000 0.987 172 R CA -2.145 53.945 56.100 -0.017 0.000 0.908 172 R CB 1.435 31.693 30.300 -0.069 0.000 1.213 172 R HN 0.170 nan 8.270 nan 0.000 0.468 173 P HA 0.070 nan 4.420 nan 0.000 0.271 173 P C -0.057 177.228 177.300 -0.024 0.000 1.226 173 P CA 0.085 63.156 63.100 -0.047 0.000 0.765 173 P CB 1.132 32.772 31.700 -0.101 0.000 0.835 174 G N 2.481 111.278 108.800 -0.006 0.000 2.653 174 G HA2 0.253 4.211 3.960 -0.003 0.000 0.265 174 G HA3 0.253 4.211 3.960 -0.003 0.000 0.265 174 G C -0.252 174.665 174.900 0.030 0.000 1.237 174 G CA -0.665 44.441 45.100 0.010 0.000 0.946 174 G HN 0.387 nan 8.290 nan 0.000 0.522 175 V N 1.038 120.980 119.914 0.047 0.000 2.557 175 V HA 0.059 4.178 4.120 -0.003 0.000 0.301 175 V C 1.126 177.240 176.094 0.033 0.000 1.026 175 V CA 0.790 63.126 62.300 0.060 0.000 1.137 175 V CB 0.565 32.424 31.823 0.060 0.000 0.917 175 V HN 0.967 nan 8.190 nan 0.000 0.484 176 K N 2.684 123.106 120.400 0.036 0.000 3.274 176 K HA -0.199 4.120 4.320 -0.003 0.000 0.300 176 K C 1.125 177.725 176.600 -0.000 0.000 1.230 176 K CA 0.853 57.140 56.287 0.001 0.000 0.884 176 K CB -1.331 31.151 32.500 -0.029 0.000 1.242 176 K HN 1.024 nan 8.250 nan 0.000 0.467 177 G N -0.477 108.335 108.800 0.020 0.000 3.519 177 G HA2 0.272 4.231 3.960 -0.003 0.000 0.269 177 G HA3 0.272 4.231 3.960 -0.003 0.000 0.269 177 G C 0.826 175.736 174.900 0.015 0.000 1.028 177 G CA 0.305 45.417 45.100 0.019 0.000 0.809 177 G HN 0.265 nan 8.290 nan 0.000 0.521 178 G N -0.100 108.711 108.800 0.019 0.000 3.262 178 G HA2 0.118 4.076 3.960 -0.003 0.000 0.228 178 G HA3 0.118 4.076 3.960 -0.003 0.000 0.228 178 G C -0.287 174.631 174.900 0.029 0.000 1.197 178 G CA -0.313 44.705 45.100 -0.136 0.000 0.819 178 G HN 0.238 nan 8.290 nan 0.000 0.531 179 Y N 0.855 121.110 120.300 -0.076 0.000 2.425 179 Y HA 0.408 4.956 4.550 -0.002 0.000 0.347 179 Y C 0.467 176.398 175.900 0.051 0.000 0.976 179 Y CA -1.949 56.109 58.100 -0.069 0.000 1.190 179 Y CB -0.021 38.281 38.460 -0.263 0.000 1.136 179 Y HN 0.237 nan 8.280 nan 0.000 0.517 180 F N 2.062 121.909 119.950 -0.171 0.000 2.935 180 F HA -0.270 4.255 4.527 -0.003 0.000 0.317 180 F C -1.578 174.150 175.800 -0.120 0.000 0.699 180 F CA -0.245 57.632 58.000 -0.205 0.000 1.127 180 F CB -2.619 36.185 39.000 -0.327 0.000 1.491 180 F HN 0.400 nan 8.300 nan 0.000 0.337 181 P HA 0.230 nan 4.420 nan 0.000 0.265 181 P C 0.184 177.476 177.300 -0.014 0.000 1.187 181 P CA 0.213 63.317 63.100 0.007 0.000 0.766 181 P CB 0.681 32.365 31.700 -0.025 0.000 0.820 182 V N 1.987 121.883 119.914 -0.029 0.000 3.133 182 V HA 0.365 4.483 4.120 -0.003 0.000 0.305 182 V C -2.250 173.819 176.094 -0.041 0.000 1.084 182 V CA -2.116 60.160 62.300 -0.040 0.000 1.089 182 V CB -0.572 31.222 31.823 -0.049 0.000 1.073 182 V HN 0.391 nan 8.190 nan 0.000 0.477 183 P HA 0.187 nan 4.420 nan 0.000 0.269 183 P C -1.890 175.372 177.300 -0.063 0.000 1.217 183 P CA -0.858 62.227 63.100 -0.026 0.000 0.783 183 P CB -0.113 31.582 31.700 -0.007 0.000 0.898 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.981 178.286 177.300 0.008 0.000 1.212 184 P CA 0.531 63.617 63.100 -0.023 0.000 0.774 184 P CB 0.089 31.785 31.700 -0.007 0.000 0.999 185 V N 0.799 120.704 119.914 -0.015 0.000 2.343 185 V HA -0.147 3.971 4.120 -0.003 0.000 0.247 185 V C 1.200 177.285 176.094 -0.016 0.000 1.051 185 V CA 1.847 64.148 62.300 0.001 0.000 1.036 185 V CB -1.085 30.723 31.823 -0.024 0.000 0.654 185 V HN 0.211 nan 8.190 nan 0.000 0.451 186 D N -0.117 120.275 120.400 -0.013 0.000 2.347 186 D HA 0.118 4.756 4.640 -0.003 0.000 0.235 186 D C 1.019 177.364 176.300 0.074 0.000 1.149 186 D CA 0.501 54.527 54.000 0.044 0.000 0.850 186 D CB 1.301 42.136 40.800 0.059 0.000 1.061 186 D HN 0.277 nan 8.370 nan 0.000 0.487 187 S N 2.228 117.988 115.700 0.101 0.000 2.575 187 S HA 0.223 4.691 4.470 -0.003 0.000 0.215 187 S C 1.118 175.758 174.600 0.066 0.000 0.966 187 S CA -0.012 58.231 58.200 0.072 0.000 0.911 187 S CB 0.355 63.594 63.200 0.064 0.000 0.780 187 S HN 0.391 nan 8.310 nan 0.000 0.514 188 A N 0.603 123.464 122.820 0.067 0.000 2.574 188 A HA 0.463 4.782 4.320 -0.003 0.000 0.283 188 A C 1.627 179.186 177.584 -0.042 0.000 1.270 188 A CA -0.157 51.877 52.037 -0.005 0.000 0.945 188 A CB -0.066 18.897 19.000 -0.062 0.000 1.127 188 A HN 0.393 nan 8.150 nan 0.000 0.522 189 Q N 1.039 120.849 119.800 0.018 0.000 1.993 189 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 189 Q C 1.154 177.144 176.000 -0.017 0.000 0.984 189 Q CA 2.472 58.297 55.803 0.036 0.000 0.837 189 Q CB -0.166 28.618 28.738 0.077 0.000 0.902 189 Q HN 0.593 nan 8.270 nan 0.000 0.423 190 D N -0.173 120.243 120.400 0.026 0.000 2.123 190 D HA -0.158 4.481 4.640 -0.003 0.000 0.196 190 D C 1.958 178.234 176.300 -0.041 0.000 0.992 190 D CA 1.567 55.604 54.000 0.062 0.000 0.833 190 D CB -0.169 40.732 40.800 0.168 0.000 0.954 190 D HN 0.419 nan 8.370 nan 0.000 0.455 191 I N 0.788 121.246 120.570 -0.187 0.000 2.142 191 I HA -0.239 3.929 4.170 -0.003 0.000 0.240 191 I C 2.622 178.466 176.117 -0.454 0.000 1.078 191 I CA 1.034 61.986 61.300 -0.579 0.000 1.343 191 I CB -0.326 37.362 38.000 -0.521 0.000 1.046 191 I HN -0.114 nan 8.210 nan 0.000 0.405 192 R N 0.703 120.962 120.500 -0.402 0.000 2.073 192 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 192 R C 2.576 178.563 176.300 -0.521 0.000 1.134 192 R CA 1.779 57.556 56.100 -0.539 0.000 0.952 192 R CB -0.492 29.282 30.300 -0.878 0.000 0.850 192 R HN 0.275 nan 8.270 nan 0.000 0.433 193 S N 0.712 116.160 115.700 -0.420 0.000 2.382 193 S HA -0.129 4.340 4.470 -0.003 0.000 0.228 193 S C 1.723 176.286 174.600 -0.060 0.000 1.027 193 S CA 0.988 59.129 58.200 -0.098 0.000 0.991 193 S CB -0.111 63.132 63.200 0.072 0.000 0.823 193 S HN 0.268 nan 8.310 nan 0.000 0.469 194 E N 1.193 121.342 120.200 -0.085 0.000 2.077 194 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 194 E C 2.002 178.559 176.600 -0.070 0.000 0.989 194 E CA 0.992 57.375 56.400 -0.028 0.000 0.800 194 E CB -0.290 29.418 29.700 0.014 0.000 0.746 194 E HN 0.548 nan 8.360 nan 0.000 0.452 195 M N -0.361 119.144 119.600 -0.159 0.000 2.149 195 M HA -0.213 4.265 4.480 -0.003 0.000 0.261 195 M C 2.621 178.854 176.300 -0.112 0.000 1.064 195 M CA 1.177 56.379 55.300 -0.164 0.000 1.102 195 M CB -0.383 32.065 32.600 -0.253 0.000 1.369 195 M HN 0.165 nan 8.290 nan 0.000 0.408 196 C N 0.349 119.603 119.300 -0.078 0.000 2.453 196 C HA -0.096 4.363 4.460 -0.003 0.000 0.277 196 C C 2.669 177.658 174.990 -0.002 0.000 1.262 196 C CA 0.564 59.576 59.018 -0.010 0.000 1.718 196 C CB -1.081 26.699 27.740 0.066 0.000 2.031 196 C HN 0.529 nan 8.230 nan 0.000 0.480 197 L N 0.612 121.834 121.223 -0.001 0.000 2.012 197 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 197 L C 2.563 179.422 176.870 -0.018 0.000 1.073 197 L CA 1.355 56.195 54.840 0.000 0.000 0.748 197 L CB -0.919 41.145 42.059 0.008 0.000 0.891 197 L HN 0.220 nan 8.230 nan 0.000 0.431 198 V N -0.561 119.333 119.914 -0.034 0.000 2.358 198 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 198 V C 2.513 178.578 176.094 -0.048 0.000 1.047 198 V CA 1.749 64.011 62.300 -0.064 0.000 1.035 198 V CB -0.433 31.345 31.823 -0.075 0.000 0.658 198 V HN 0.377 nan 8.190 nan 0.000 0.452 199 M N -0.478 119.102 119.600 -0.033 0.000 2.108 199 M HA -0.234 4.244 4.480 -0.003 0.000 0.261 199 M C 2.270 178.573 176.300 0.005 0.000 1.066 199 M CA 1.965 57.259 55.300 -0.010 0.000 1.107 199 M CB -0.525 32.067 32.600 -0.013 0.000 1.356 199 M HN 0.395 nan 8.290 nan 0.000 0.406 200 E N -0.018 120.183 120.200 0.002 0.000 2.106 200 E HA -0.217 4.132 4.350 -0.003 0.000 0.192 200 E C 1.914 178.512 176.600 -0.004 0.000 0.984 200 E CA 1.018 57.421 56.400 0.005 0.000 0.806 200 E CB -0.163 29.542 29.700 0.008 0.000 0.750 200 E HN 0.621 nan 8.360 nan 0.000 0.458 201 Q N -0.336 119.453 119.800 -0.018 0.000 2.437 201 Q HA -0.021 4.318 4.340 -0.003 0.000 0.210 201 Q C 1.395 177.377 176.000 -0.030 0.000 0.972 201 Q CA 0.728 56.515 55.803 -0.027 0.000 0.903 201 Q CB 0.093 28.799 28.738 -0.053 0.000 0.967 201 Q HN 0.287 nan 8.270 nan 0.000 0.486 202 M N -1.306 118.281 119.600 -0.022 0.000 2.475 202 M HA 0.212 4.690 4.480 -0.003 0.000 0.283 202 M C 0.541 176.847 176.300 0.010 0.000 1.165 202 M CA 0.277 55.570 55.300 -0.012 0.000 0.976 202 M CB 1.133 33.730 32.600 -0.005 0.000 1.428 202 M HN 0.359 nan 8.290 nan 0.000 0.495 203 G N 0.680 109.487 108.800 0.010 0.000 2.194 203 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.236 203 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.236 203 G C -0.158 174.749 174.900 0.012 0.000 0.987 203 G CA -0.440 44.668 45.100 0.014 0.000 0.635 203 G HN 0.301 nan 8.290 nan 0.000 0.520 204 L N 0.569 121.806 121.223 0.023 0.000 2.456 204 L HA 0.693 5.031 4.340 -0.003 0.000 0.257 204 L C 0.658 177.538 176.870 0.015 0.000 1.162 204 L CA -0.568 54.290 54.840 0.030 0.000 0.808 204 L CB 1.682 43.784 42.059 0.071 0.000 1.136 204 L HN -0.007 nan 8.230 nan 0.000 0.466 205 V N 2.204 122.121 119.914 0.006 0.000 2.407 205 V HA 0.370 4.488 4.120 -0.003 0.000 0.291 205 V C -0.363 175.746 176.094 0.025 0.000 1.018 205 V CA -0.780 61.518 62.300 -0.003 0.000 0.842 205 V CB 1.829 33.625 31.823 -0.045 0.000 0.996 205 V HN 0.403 nan 8.190 nan 0.000 0.426 206 V N 4.525 124.464 119.914 0.041 0.000 2.498 206 V HA 0.275 4.393 4.120 -0.003 0.000 0.279 206 V C 0.908 177.036 176.094 0.057 0.000 1.048 206 V CA 0.048 62.390 62.300 0.069 0.000 0.967 206 V CB 1.534 33.404 31.823 0.078 0.000 0.988 206 V HN 0.992 nan 8.190 nan 0.000 0.473 207 E N 2.482 122.727 120.200 0.075 0.000 2.290 207 E HA 0.513 4.861 4.350 -0.003 0.000 0.197 207 E C 0.382 177.018 176.600 0.060 0.000 0.948 207 E CA 0.757 57.193 56.400 0.061 0.000 0.895 207 E CB 0.885 30.626 29.700 0.069 0.000 0.865 207 E HN 0.878 nan 8.360 nan 0.000 0.486 208 A N 0.127 123.004 122.820 0.095 0.000 2.567 208 A HA 0.516 4.835 4.320 -0.003 0.000 0.291 208 A C -1.874 175.812 177.584 0.170 0.000 1.048 208 A CA -0.796 51.292 52.037 0.085 0.000 0.661 208 A CB 0.822 19.884 19.000 0.103 0.000 1.288 208 A HN 0.302 nan 8.150 nan 0.000 0.424 209 H N -0.455 118.665 119.070 0.084 0.000 2.974 209 H HA 0.888 5.442 4.556 -0.003 0.000 0.366 209 H C -0.952 174.400 175.328 0.040 0.000 1.155 209 H CA -0.189 55.870 56.048 0.019 0.000 1.186 209 H CB 0.988 30.738 29.762 -0.020 0.000 1.799 209 H HN 1.457 nan 8.280 nan 0.000 0.541 210 H N -0.788 118.411 119.070 0.215 0.000 2.987 210 H HA 0.336 4.890 4.556 -0.003 0.000 0.316 210 H C -1.458 173.961 175.328 0.153 0.000 1.380 210 H CA -1.067 55.041 56.048 0.100 0.000 1.160 210 H CB 0.554 30.282 29.762 -0.057 0.000 1.865 210 H HN 0.902 nan 8.280 nan 0.000 0.521 211 H N 0.278 119.488 119.070 0.233 0.000 2.615 211 H HA 0.276 4.831 4.556 -0.003 0.000 0.363 211 H C -0.032 175.586 175.328 0.484 0.000 1.148 211 H CA -0.108 56.050 56.048 0.184 0.000 1.401 211 H CB 0.864 30.738 29.762 0.187 0.000 1.461 211 H HN 0.577 nan 8.280 nan 0.000 0.588 212 E N 1.964 122.375 120.200 0.351 0.000 2.601 212 E HA 0.079 4.428 4.350 -0.003 0.000 0.250 212 E C 1.299 178.080 176.600 0.301 0.000 1.099 212 E CA -0.434 56.171 56.400 0.343 0.000 0.968 212 E CB 1.435 31.052 29.700 -0.138 0.000 1.290 212 E HN 0.498 nan 8.360 nan 0.000 0.505 213 V N 0.765 120.554 119.914 -0.208 0.000 2.343 213 V HA -0.155 3.963 4.120 -0.003 0.000 0.247 213 V C 1.148 177.249 176.094 0.012 0.000 1.051 213 V CA 1.781 63.956 62.300 -0.209 0.000 1.036 213 V CB -0.702 30.905 31.823 -0.359 0.000 0.654 213 V HN 0.616 nan 8.190 nan 0.000 0.451 214 A N -0.072 122.776 122.820 0.046 0.000 2.425 214 A HA 0.365 4.683 4.320 -0.003 0.000 0.242 214 A C 0.684 178.434 177.584 0.277 0.000 1.077 214 A CA 0.650 52.801 52.037 0.191 0.000 0.781 214 A CB 0.156 19.389 19.000 0.388 0.000 1.020 214 A HN 0.333 nan 8.150 nan 0.000 0.494 215 T N 0.049 114.759 114.554 0.261 0.000 2.729 215 T HA 0.422 4.771 4.350 -0.003 0.000 0.298 215 T C 1.023 175.916 174.700 0.321 0.000 1.013 215 T CA 1.153 63.379 62.100 0.209 0.000 0.957 215 T CB 0.130 69.055 68.868 0.094 0.000 1.130 215 T HN 2.377 nan 8.240 nan 0.000 0.526 216 A N -0.446 122.478 122.820 0.174 0.000 2.822 216 A HA 0.100 4.418 4.320 -0.003 0.000 0.287 216 A C 1.392 179.279 177.584 0.504 0.000 1.479 216 A CA 1.423 53.627 52.037 0.279 0.000 0.779 216 A CB -2.329 16.908 19.000 0.396 0.000 1.022 216 A HN 2.599 nan 8.150 nan 0.000 0.532 217 G N -1.987 107.006 108.800 0.322 0.000 2.171 217 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.238 217 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.238 217 G C -0.155 174.576 174.900 -0.281 0.000 1.039 217 G CA 0.899 46.042 45.100 0.072 0.000 0.759 217 G HN 1.693 nan 8.290 nan 0.000 0.501 218 Q N -0.310 119.218 119.800 -0.454 0.000 2.304 218 Q HA 0.525 4.863 4.340 -0.003 0.000 0.260 218 Q C 0.335 175.736 176.000 -0.998 0.000 0.965 218 Q CA 0.093 55.249 55.803 -1.077 0.000 0.898 218 Q CB 0.331 28.407 28.738 -1.104 0.000 1.196 218 Q HN 0.595 nan 8.270 nan 0.000 0.402 219 N N 1.992 120.007 118.700 -1.141 0.000 2.647 219 N HA 0.451 5.189 4.740 -0.003 0.000 0.266 219 N C -1.863 172.909 175.510 -1.230 0.000 1.373 219 N CA -0.782 51.613 53.050 -1.093 0.000 0.807 219 N CB 1.954 39.818 38.487 -1.038 0.000 1.513 219 N HN 0.509 nan 8.380 nan 0.000 0.505 220 E N 0.331 120.036 120.200 -0.825 0.000 2.335 220 E HA 0.454 4.803 4.350 -0.003 0.000 0.280 220 E C -1.970 174.515 176.600 -0.192 0.000 0.918 220 E CA -0.561 55.544 56.400 -0.492 0.000 0.765 220 E CB 1.884 31.301 29.700 -0.471 0.000 1.218 220 E HN 0.229 nan 8.360 nan 0.000 0.425 221 V N 2.670 122.705 119.914 0.201 0.000 2.376 221 V HA 0.551 4.670 4.120 -0.003 0.000 0.287 221 V C -0.225 176.082 176.094 0.355 0.000 1.015 221 V CA -0.572 61.880 62.300 0.253 0.000 0.834 221 V CB 1.224 33.168 31.823 0.202 0.000 1.001 221 V HN 0.746 nan 8.190 nan 0.000 0.428 222 A N 4.205 127.173 122.820 0.247 0.000 2.309 222 A HA 0.710 5.028 4.320 -0.003 0.000 0.290 222 A C 0.557 178.258 177.584 0.196 0.000 1.206 222 A CA -0.164 52.005 52.037 0.220 0.000 0.850 222 A CB 0.227 19.350 19.000 0.205 0.000 1.118 222 A HN 0.877 nan 8.150 nan 0.000 0.523 223 T N 0.487 115.151 114.554 0.183 0.000 2.940 223 T HA 0.627 4.976 4.350 -0.003 0.000 0.288 223 T C 0.108 174.859 174.700 0.086 0.000 1.033 223 T CA -0.866 61.318 62.100 0.140 0.000 1.033 223 T CB 1.142 70.115 68.868 0.174 0.000 1.079 223 T HN 0.751 nan 8.240 nan 0.000 0.496 224 R N 0.839 121.355 120.500 0.026 0.000 2.594 224 R HA 0.413 4.752 4.340 -0.003 0.000 0.272 224 R C 0.312 176.556 176.300 -0.094 0.000 1.074 224 R CA -0.804 55.270 56.100 -0.042 0.000 1.105 224 R CB 0.137 30.336 30.300 -0.168 0.000 1.008 224 R HN 0.689 nan 8.270 nan 0.000 0.472 225 F N 1.837 121.789 119.950 0.003 0.000 2.579 225 F HA 0.305 4.831 4.527 -0.003 0.000 0.311 225 F C 0.047 175.861 175.800 0.023 0.000 1.272 225 F CA -0.565 57.438 58.000 0.006 0.000 1.335 225 F CB 0.183 39.162 39.000 -0.034 0.000 1.191 225 F HN 0.522 nan 8.300 nan 0.000 0.575 226 N N -1.987 116.811 118.700 0.163 0.000 3.501 226 N HA 0.136 4.875 4.740 -0.003 0.000 0.235 226 N C -1.575 174.071 175.510 0.228 0.000 1.442 226 N CA 0.042 53.134 53.050 0.070 0.000 0.872 226 N CB 1.153 39.631 38.487 -0.015 0.000 1.414 226 N HN 1.025 nan 8.380 nan 0.000 0.485 227 T N -0.739 113.916 114.554 0.168 0.000 2.932 227 T HA 0.103 4.451 4.350 -0.003 0.000 0.312 227 T C 1.928 176.741 174.700 0.188 0.000 1.071 227 T CA 0.041 62.249 62.100 0.179 0.000 1.128 227 T CB 0.352 69.298 68.868 0.130 0.000 0.984 227 T HN 0.586 nan 8.240 nan 0.000 0.549 228 M N 1.784 121.516 119.600 0.220 0.000 2.226 228 M HA -0.232 4.247 4.480 -0.003 0.000 0.257 228 M C 2.190 178.562 176.300 0.120 0.000 1.070 228 M CA 2.752 58.121 55.300 0.116 0.000 1.087 228 M CB -1.054 31.600 32.600 0.090 0.000 1.278 228 M HN 0.908 nan 8.290 nan 0.000 0.426 229 T N -0.126 114.516 114.554 0.147 0.000 2.746 229 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 229 T C 1.686 176.496 174.700 0.184 0.000 1.039 229 T CA 1.797 64.013 62.100 0.194 0.000 1.142 229 T CB -0.317 68.655 68.868 0.173 0.000 0.866 229 T HN 0.421 nan 8.240 nan 0.000 0.444 230 K N 0.837 121.321 120.400 0.140 0.000 2.097 230 K HA -0.137 4.182 4.320 -0.003 0.000 0.206 230 K C 2.310 178.971 176.600 0.103 0.000 1.049 230 K CA 1.204 57.559 56.287 0.114 0.000 0.933 230 K CB -0.026 32.525 32.500 0.085 0.000 0.717 230 K HN -0.029 nan 8.250 nan 0.000 0.442 231 K N 0.642 121.117 120.400 0.125 0.000 2.097 231 K HA -0.010 4.308 4.320 -0.003 0.000 0.205 231 K C 1.674 178.354 176.600 0.134 0.000 1.050 231 K CA 1.490 57.865 56.287 0.147 0.000 0.938 231 K CB -0.426 32.190 32.500 0.193 0.000 0.718 231 K HN 0.247 nan 8.250 nan 0.000 0.442 232 A N 0.704 123.556 122.820 0.052 0.000 1.969 232 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 232 A C 1.646 178.968 177.584 -0.437 0.000 1.169 232 A CA 1.861 53.632 52.037 -0.444 0.000 0.635 232 A CB -0.525 17.898 19.000 -0.962 0.000 0.810 232 A HN 0.341 nan 8.150 nan 0.000 0.445 233 D N 0.020 120.364 120.400 -0.093 0.000 2.097 233 D HA -0.127 4.512 4.640 -0.003 0.000 0.195 233 D C 1.924 178.231 176.300 0.011 0.000 0.989 233 D CA 1.427 55.459 54.000 0.054 0.000 0.827 233 D CB -0.440 40.438 40.800 0.130 0.000 0.966 233 D HN 0.615 nan 8.370 nan 0.000 0.456 234 E N 0.216 120.430 120.200 0.024 0.000 2.118 234 E HA -0.154 4.194 4.350 -0.003 0.000 0.195 234 E C 2.140 178.765 176.600 0.042 0.000 0.992 234 E CA 0.405 56.834 56.400 0.049 0.000 0.804 234 E CB 0.053 29.789 29.700 0.061 0.000 0.741 234 E HN 0.251 nan 8.360 nan 0.000 0.458 235 I N 1.427 121.969 120.570 -0.047 0.000 2.226 235 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 235 I C 2.379 178.439 176.117 -0.094 0.000 1.100 235 I CA 1.329 62.554 61.300 -0.124 0.000 1.374 235 I CB -0.890 36.965 38.000 -0.241 0.000 1.057 235 I HN 0.167 nan 8.210 nan 0.000 0.413 236 Q N 0.209 119.950 119.800 -0.099 0.000 2.124 236 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 236 Q C 2.371 178.399 176.000 0.047 0.000 0.977 236 Q CA 1.342 57.120 55.803 -0.041 0.000 0.850 236 Q CB -0.198 28.534 28.738 -0.010 0.000 0.901 236 Q HN 0.519 nan 8.270 nan 0.000 0.429 237 I N -0.231 120.381 120.570 0.070 0.000 2.252 237 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 237 I C 2.298 178.520 176.117 0.174 0.000 1.102 237 I CA 0.996 62.369 61.300 0.122 0.000 1.385 237 I CB -0.350 37.703 38.000 0.088 0.000 1.064 237 I HN 0.111 nan 8.210 nan 0.000 0.414 238 Y N 2.157 122.453 120.300 -0.006 0.000 2.070 238 Y HA -0.314 4.235 4.550 -0.003 0.000 0.280 238 Y C 2.521 178.368 175.900 -0.088 0.000 1.148 238 Y CA 1.788 59.868 58.100 -0.034 0.000 1.125 238 Y CB -0.234 38.194 38.460 -0.053 0.000 0.975 238 Y HN -0.054 nan 8.280 nan 0.000 0.492 239 K N -1.171 119.289 120.400 0.099 0.000 2.103 239 K HA -0.273 4.045 4.320 -0.003 0.000 0.207 239 K C 2.021 178.623 176.600 0.003 0.000 1.048 239 K CA 1.838 58.030 56.287 -0.158 0.000 0.930 239 K CB -0.646 31.632 32.500 -0.370 0.000 0.716 239 K HN 0.428 nan 8.250 nan 0.000 0.444 240 Y N 1.492 121.786 120.300 -0.009 0.000 2.114 240 Y HA -0.260 4.288 4.550 -0.003 0.000 0.284 240 Y C 2.035 177.936 175.900 0.002 0.000 1.143 240 Y CA 1.194 59.311 58.100 0.029 0.000 1.135 240 Y CB -0.382 38.093 38.460 0.024 0.000 0.980 240 Y HN -0.245 nan 8.280 nan 0.000 0.499 241 V N -0.935 118.986 119.914 0.012 0.000 2.295 241 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 241 V C 2.386 178.341 176.094 -0.231 0.000 1.049 241 V CA 1.730 64.016 62.300 -0.024 0.000 1.024 241 V CB -0.955 30.870 31.823 0.004 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 V N -0.334 119.365 119.914 -0.358 0.000 2.255 242 V HA -0.339 3.780 4.120 -0.003 0.000 0.247 242 V C 2.252 178.104 176.094 -0.404 0.000 1.051 242 V CA 2.544 64.519 62.300 -0.543 0.000 1.018 242 V CB -0.912 30.417 31.823 -0.823 0.000 0.641 242 V HN 0.638 nan 8.190 nan 0.000 0.445 243 H N -0.029 118.883 119.070 -0.262 0.000 2.319 243 H HA -0.186 4.368 4.556 -0.003 0.000 0.297 243 H C 2.306 177.428 175.328 -0.344 0.000 1.097 243 H CA 2.120 58.026 56.048 -0.236 0.000 1.285 243 H CB -0.036 29.635 29.762 -0.152 0.000 1.368 243 H HN 0.456 nan 8.280 nan 0.000 0.495 244 N N -0.523 117.893 118.700 -0.472 0.000 2.300 244 N HA -0.088 4.651 4.740 -0.003 0.000 0.179 244 N C 1.700 176.858 175.510 -0.587 0.000 1.016 244 N CA 0.632 53.197 53.050 -0.809 0.000 0.876 244 N CB 0.244 37.632 38.487 -1.831 0.000 0.979 244 N HN 0.042 nan 8.380 nan 0.000 0.432 245 V N 0.757 120.454 119.914 -0.362 0.000 2.453 245 V HA -0.110 4.008 4.120 -0.003 0.000 0.247 245 V C 2.244 178.287 176.094 -0.085 0.000 1.048 245 V CA 1.653 63.896 62.300 -0.095 0.000 1.049 245 V CB -0.831 30.925 31.823 -0.113 0.000 0.672 245 V HN 0.324 nan 8.190 nan 0.000 0.457 246 A N -0.257 122.466 122.820 -0.162 0.000 1.865 246 A HA -0.334 3.985 4.320 -0.003 0.000 0.217 246 A C 2.102 179.711 177.584 0.041 0.000 1.191 246 A CA 2.520 54.501 52.037 -0.092 0.000 0.623 246 A CB -0.927 18.012 19.000 -0.102 0.000 0.826 246 A HN 0.713 nan 8.150 nan 0.000 0.444 247 H N -0.624 118.403 119.070 -0.072 0.000 2.319 247 H HA -0.086 4.468 4.556 -0.003 0.000 0.299 247 H C 2.220 177.558 175.328 0.015 0.000 1.092 247 H CA 2.046 58.067 56.048 -0.044 0.000 1.302 247 H CB -0.126 29.561 29.762 -0.124 0.000 1.373 247 H HN 0.346 nan 8.280 nan 0.000 0.497 248 R N -0.602 119.953 120.500 0.093 0.000 2.241 248 R HA -0.112 4.226 4.340 -0.003 0.000 0.224 248 R C 0.813 177.198 176.300 0.141 0.000 1.101 248 R CA 1.206 57.374 56.100 0.113 0.000 0.995 248 R CB -0.206 30.212 30.300 0.197 0.000 0.870 248 R HN 0.397 nan 8.270 nan 0.000 0.463 249 F N -0.852 119.057 119.950 -0.068 0.000 2.664 249 F HA 0.214 4.739 4.527 -0.003 0.000 0.303 249 F C 1.302 177.067 175.800 -0.059 0.000 1.092 249 F CA 0.269 58.240 58.000 -0.049 0.000 1.305 249 F CB 1.112 40.093 39.000 -0.032 0.000 1.054 249 F HN 0.201 nan 8.300 nan 0.000 0.565 250 G N 0.905 109.728 108.800 0.039 0.000 2.137 250 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.237 250 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.237 250 G C 0.180 175.102 174.900 0.037 0.000 1.002 250 G CA -0.131 44.961 45.100 -0.014 0.000 0.702 250 G HN 0.172 nan 8.290 nan 0.000 0.515 251 K N -0.766 119.668 120.400 0.058 0.000 2.312 251 K HA 0.853 5.171 4.320 -0.003 0.000 0.236 251 K C -0.416 176.237 176.600 0.088 0.000 1.079 251 K CA -0.268 56.071 56.287 0.085 0.000 0.900 251 K CB 1.505 34.049 32.500 0.073 0.000 1.297 251 K HN 0.300 nan 8.250 nan 0.000 0.498 252 T N -0.539 114.086 114.554 0.117 0.000 3.011 252 T HA 0.613 4.961 4.350 -0.003 0.000 0.303 252 T C -1.610 173.138 174.700 0.079 0.000 0.997 252 T CA -0.539 61.643 62.100 0.137 0.000 1.007 252 T CB 0.906 69.888 68.868 0.190 0.000 1.017 252 T HN 0.587 nan 8.240 nan 0.000 0.443 253 A N 3.318 126.172 122.820 0.057 0.000 2.312 253 A HA 0.848 5.166 4.320 -0.003 0.000 0.328 253 A C 0.169 177.759 177.584 0.010 0.000 1.158 253 A CA -0.662 51.333 52.037 -0.071 0.000 0.821 253 A CB 1.612 20.457 19.000 -0.258 0.000 1.170 253 A HN 0.846 nan 8.150 nan 0.000 0.490 254 T N 0.304 114.770 114.554 -0.147 0.000 2.912 254 T HA 0.578 4.926 4.350 -0.003 0.000 0.299 254 T C -0.889 173.715 174.700 -0.160 0.000 1.052 254 T CA -0.251 61.851 62.100 0.004 0.000 0.996 254 T CB 0.428 69.362 68.868 0.110 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.399 122.449 119.950 0.167 0.000 2.639 255 F HA 0.462 4.987 4.527 -0.003 0.000 0.302 255 F C 1.192 177.083 175.800 0.150 0.000 1.097 255 F CA -0.467 57.624 58.000 0.150 0.000 1.294 255 F CB 0.082 39.136 39.000 0.090 0.000 1.027 255 F HN 0.323 nan 8.300 nan 0.000 0.550 256 M N 1.578 121.331 119.600 0.256 0.000 2.245 256 M HA -0.026 4.452 4.480 -0.003 0.000 0.335 256 M C -1.241 175.177 176.300 0.197 0.000 1.155 256 M CA -0.792 54.619 55.300 0.186 0.000 1.055 256 M CB 0.379 33.056 32.600 0.129 0.000 1.670 256 M HN -0.143 nan 8.290 nan 0.000 0.447 257 P HA -0.083 nan 4.420 nan 0.000 0.217 257 P C -0.261 177.129 177.300 0.151 0.000 1.151 257 P CA 1.361 64.546 63.100 0.141 0.000 0.828 257 P CB 0.293 32.041 31.700 0.079 0.000 0.788 258 K N -0.933 119.536 120.400 0.116 0.000 2.814 258 K HA 0.216 4.534 4.320 -0.003 0.000 0.205 258 K C -2.220 174.410 176.600 0.049 0.000 1.093 258 K CA -1.805 54.542 56.287 0.101 0.000 1.035 258 K CB 0.446 33.007 32.500 0.100 0.000 1.220 258 K HN -0.127 nan 8.250 nan 0.000 0.576 259 P HA -0.051 nan 4.420 nan 0.000 0.222 259 P C -0.233 177.027 177.300 -0.066 0.000 1.153 259 P CA 0.769 63.833 63.100 -0.061 0.000 0.798 259 P CB 0.399 32.028 31.700 -0.119 0.000 0.796 260 M N -0.800 118.765 119.600 -0.059 0.000 2.395 260 M HA 0.342 4.821 4.480 -0.003 0.000 0.307 260 M C -0.738 175.605 176.300 0.073 0.000 1.091 260 M CA -1.135 54.163 55.300 -0.002 0.000 0.919 260 M CB 2.638 35.229 32.600 -0.014 0.000 1.662 260 M HN -0.268 nan 8.290 nan 0.000 0.440 261 F N 1.877 121.825 119.950 -0.003 0.000 2.427 261 F HA 0.584 5.110 4.527 -0.002 0.000 0.352 261 F C 0.933 176.749 175.800 0.026 0.000 1.100 261 F CA 1.151 59.161 58.000 0.017 0.000 1.191 261 F CB 0.849 39.858 39.000 0.015 0.000 1.128 261 F HN 0.840 nan 8.300 nan 0.000 0.533 262 G N 3.286 111.532 108.800 -0.923 0.000 2.195 262 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.224 262 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.224 262 G C -0.511 174.234 174.900 -0.259 0.000 0.990 262 G CA 0.063 44.768 45.100 -0.659 0.000 0.639 262 G HN 0.788 nan 8.290 nan 0.000 0.514 263 D N -0.307 120.009 120.400 -0.140 0.000 2.579 263 D HA 0.315 4.954 4.640 -0.003 0.000 0.257 263 D C -0.155 176.163 176.300 0.031 0.000 1.176 263 D CA -0.646 53.348 54.000 -0.010 0.000 0.914 263 D CB 0.823 41.688 40.800 0.108 0.000 1.431 263 D HN 0.071 nan 8.370 nan 0.000 0.454 264 N N -0.494 118.247 118.700 0.068 0.000 2.294 264 N HA 0.134 4.872 4.740 -0.003 0.000 0.248 264 N C 0.150 175.776 175.510 0.193 0.000 1.242 264 N CA 0.630 53.727 53.050 0.078 0.000 0.848 264 N CB 0.522 39.026 38.487 0.029 0.000 1.084 264 N HN 0.351 nan 8.380 nan 0.000 0.457 265 G N 0.423 109.307 108.800 0.139 0.000 2.531 265 G HA2 0.339 4.298 3.960 -0.003 0.000 0.313 265 G HA3 0.339 4.298 3.960 -0.003 0.000 0.313 265 G C -0.964 174.039 174.900 0.173 0.000 1.238 265 G CA -0.404 44.816 45.100 0.199 0.000 0.994 265 G HN 0.462 nan 8.290 nan 0.000 0.493 266 S N -1.041 114.775 115.700 0.195 0.000 2.437 266 S HA 0.691 5.159 4.470 -0.003 0.000 0.305 266 S C 0.435 175.085 174.600 0.083 0.000 1.109 266 S CA -0.322 57.936 58.200 0.096 0.000 1.099 266 S CB 1.416 64.701 63.200 0.141 0.000 1.004 266 S HN 0.946 nan 8.310 nan 0.000 0.475 267 G N 1.212 110.020 108.800 0.014 0.000 2.735 267 G HA2 0.690 4.649 3.960 -0.003 0.000 0.301 267 G HA3 0.690 4.649 3.960 -0.003 0.000 0.301 267 G C -0.975 173.914 174.900 -0.019 0.000 1.279 267 G CA -0.756 44.356 45.100 0.020 0.000 1.019 267 G HN 0.620 nan 8.290 nan 0.000 0.497 268 M N 1.448 121.063 119.600 0.025 0.000 2.353 268 M HA 0.304 4.783 4.480 -0.003 0.000 0.218 268 M C -0.689 175.664 176.300 0.088 0.000 1.044 268 M CA -0.481 54.839 55.300 0.033 0.000 0.615 268 M CB -0.049 32.598 32.600 0.079 0.000 1.531 268 M HN 0.719 nan 8.290 nan 0.000 0.378 269 H N 0.603 119.681 119.070 0.012 0.000 3.038 269 H HA 0.058 4.612 4.556 -0.003 0.000 0.338 269 H C -0.506 174.778 175.328 -0.074 0.000 1.041 269 H CA -0.155 55.850 56.048 -0.071 0.000 1.394 269 H CB 0.612 30.311 29.762 -0.106 0.000 1.357 269 H HN 0.549 nan 8.280 nan 0.000 0.600 270 C N 4.620 123.901 119.300 -0.031 0.000 2.321 270 C HA 0.162 4.620 4.460 -0.003 0.000 0.323 270 C C 0.081 174.945 174.990 -0.209 0.000 1.191 270 C CA -0.807 58.174 59.018 -0.061 0.000 1.455 270 C CB -0.522 27.217 27.740 -0.002 0.000 2.083 270 C HN 0.791 nan 8.230 nan 0.000 0.442 271 H N 3.536 122.528 119.070 -0.130 0.000 2.610 271 H HA 0.521 5.076 4.556 -0.003 0.000 0.336 271 H C -0.156 174.932 175.328 -0.401 0.000 1.087 271 H CA 0.512 56.443 56.048 -0.196 0.000 1.405 271 H CB 0.999 30.688 29.762 -0.123 0.000 1.460 271 H HN 0.572 nan 8.280 nan 0.000 0.538 272 M N 1.391 120.773 119.600 -0.364 0.000 2.575 272 M HA 0.315 4.794 4.480 -0.003 0.000 0.284 272 M C -0.722 175.153 176.300 -0.708 0.000 1.253 272 M CA -0.741 54.161 55.300 -0.664 0.000 0.861 272 M CB 2.818 34.923 32.600 -0.826 0.000 1.733 272 M HN 0.652 nan 8.290 nan 0.000 0.462 273 S N 1.285 116.419 115.700 -0.944 0.000 2.578 273 S HA 0.767 5.236 4.470 -0.003 0.000 0.272 273 S C -1.828 172.086 174.600 -1.143 0.000 1.145 273 S CA -1.029 56.291 58.200 -1.467 0.000 0.835 273 S CB 1.268 63.912 63.200 -0.926 0.000 1.104 273 S HN 0.708 nan 8.310 nan 0.000 0.458 274 L N 1.338 121.788 121.223 -1.289 0.000 2.322 274 L HA 0.978 5.316 4.340 -0.003 0.000 0.269 274 L C 0.151 176.875 176.870 -0.242 0.000 1.012 274 L CA -0.811 53.758 54.840 -0.451 0.000 0.815 274 L CB 1.893 43.899 42.059 -0.088 0.000 1.295 274 L HN 1.105 nan 8.230 nan 0.000 0.438 275 A N 1.895 124.656 122.820 -0.098 0.000 2.587 275 A HA 0.761 5.080 4.320 -0.003 0.000 0.293 275 A C -1.406 176.178 177.584 0.001 0.000 1.087 275 A CA -0.625 51.382 52.037 -0.049 0.000 0.692 275 A CB 2.133 21.092 19.000 -0.068 0.000 1.291 275 A HN 0.609 nan 8.150 nan 0.000 0.407 276 K N 1.469 121.875 120.400 0.009 0.000 2.581 276 K HA 0.359 4.677 4.320 -0.003 0.000 0.249 276 K C -0.784 175.824 176.600 0.014 0.000 0.966 276 K CA -0.558 55.741 56.287 0.019 0.000 0.811 276 K CB 0.724 33.241 32.500 0.029 0.000 1.223 276 K HN 0.760 nan 8.250 nan 0.000 0.438 277 N N 2.610 121.319 118.700 0.015 0.000 2.714 277 N HA -0.217 4.522 4.740 -0.003 0.000 0.252 277 N C 0.406 175.922 175.510 0.009 0.000 1.014 277 N CA 1.460 54.517 53.050 0.013 0.000 0.735 277 N CB -1.189 37.305 38.487 0.012 0.000 0.924 277 N HN 1.123 nan 8.380 nan 0.000 0.540 278 G N -1.647 107.158 108.800 0.008 0.000 2.168 278 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 278 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 278 G C 0.136 175.034 174.900 -0.004 0.000 0.997 278 G CA 0.980 46.082 45.100 0.004 0.000 0.708 278 G HN 0.575 nan 8.290 nan 0.000 0.520 279 T N 0.252 114.804 114.554 -0.004 0.000 2.823 279 T HA 0.471 4.819 4.350 -0.003 0.000 0.279 279 T C -0.047 174.644 174.700 -0.015 0.000 0.998 279 T CA -0.623 61.473 62.100 -0.006 0.000 0.994 279 T CB 1.588 70.459 68.868 0.005 0.000 0.960 279 T HN 0.222 nan 8.240 nan 0.000 0.448 280 N N 2.864 121.550 118.700 -0.024 0.000 2.415 280 N HA 0.063 4.802 4.740 -0.003 0.000 0.250 280 N C 0.552 176.082 175.510 0.034 0.000 1.127 280 N CA -0.638 52.389 53.050 -0.038 0.000 0.945 280 N CB 0.180 38.629 38.487 -0.063 0.000 1.196 280 N HN 0.348 nan 8.380 nan 0.000 0.499 281 L N 3.297 124.566 121.223 0.076 0.000 2.642 281 L HA -0.005 4.333 4.340 -0.003 0.000 0.236 281 L C 0.963 178.034 176.870 0.335 0.000 1.169 281 L CA 0.826 55.773 54.840 0.178 0.000 0.851 281 L CB -0.785 41.394 42.059 0.200 0.000 0.968 281 L HN 0.506 nan 8.230 nan 0.000 0.453 282 F N -1.955 117.935 119.950 -0.100 0.000 2.721 282 F HA 0.223 4.749 4.527 -0.003 0.000 0.301 282 F C 1.496 177.241 175.800 -0.092 0.000 1.096 282 F CA -0.771 57.159 58.000 -0.117 0.000 1.308 282 F CB -0.402 38.498 39.000 -0.167 0.000 1.086 282 F HN 0.005 nan 8.300 nan 0.000 0.587 283 S N -0.324 115.428 115.700 0.087 0.000 2.525 283 S HA 0.792 5.260 4.470 -0.003 0.000 0.278 283 S C 0.136 174.734 174.600 -0.003 0.000 1.234 283 S CA 0.117 58.331 58.200 0.024 0.000 1.058 283 S CB 1.780 64.986 63.200 0.009 0.000 0.983 283 S HN 0.280 nan 8.310 nan 0.000 0.495 284 G N 1.767 110.556 108.800 -0.018 0.000 2.650 284 G HA2 0.443 4.401 3.960 -0.003 0.000 0.310 284 G HA3 0.443 4.401 3.960 -0.003 0.000 0.310 284 G C -0.782 174.104 174.900 -0.023 0.000 1.270 284 G CA -0.161 44.923 45.100 -0.026 0.000 0.810 284 G HN 0.649 nan 8.290 nan 0.000 0.493 285 D N -0.535 119.852 120.400 -0.022 0.000 2.346 285 D HA 0.144 4.782 4.640 -0.003 0.000 0.206 285 D C 1.026 177.323 176.300 -0.006 0.000 1.001 285 D CA 0.372 54.364 54.000 -0.014 0.000 0.871 285 D CB 0.347 41.141 40.800 -0.010 0.000 0.943 285 D HN 0.150 nan 8.370 nan 0.000 0.518 286 K N 0.332 120.731 120.400 -0.002 0.000 2.400 286 K HA 0.028 4.347 4.320 -0.003 0.000 0.253 286 K C 0.070 176.716 176.600 0.077 0.000 1.076 286 K CA -0.628 55.681 56.287 0.037 0.000 0.887 286 K CB -0.560 31.951 32.500 0.018 0.000 1.168 286 K HN 0.181 nan 8.250 nan 0.000 0.505 287 Y N 0.886 121.194 120.300 0.014 0.000 2.996 287 Y HA -0.108 4.440 4.550 -0.003 0.000 0.347 287 Y C 0.895 176.811 175.900 0.026 0.000 1.276 287 Y CA 1.206 59.331 58.100 0.041 0.000 1.601 287 Y CB -0.247 38.283 38.460 0.116 0.000 1.193 287 Y HN 0.715 nan 8.280 nan 0.000 0.582 288 A N 3.989 126.496 122.820 -0.521 0.000 2.774 288 A HA -0.176 4.142 4.320 -0.003 0.000 0.290 288 A C 1.726 179.244 177.584 -0.111 0.000 1.484 288 A CA 1.601 53.421 52.037 -0.363 0.000 0.863 288 A CB -2.237 16.525 19.000 -0.398 0.000 0.989 288 A HN 2.572 nan 8.150 nan 0.000 0.554 289 G N -3.941 104.817 108.800 -0.070 0.000 2.175 289 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.244 289 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.244 289 G C -0.022 174.870 174.900 -0.014 0.000 0.982 289 G CA 0.363 45.442 45.100 -0.035 0.000 0.641 289 G HN 1.361 nan 8.290 nan 0.000 0.527 290 L N 2.032 123.256 121.223 0.001 0.000 2.439 290 L HA 0.618 4.957 4.340 -0.003 0.000 0.269 290 L C 1.472 178.296 176.870 -0.077 0.000 1.179 290 L CA 0.242 55.062 54.840 -0.033 0.000 0.828 290 L CB 1.220 43.264 42.059 -0.024 0.000 1.106 290 L HN 0.594 nan 8.230 nan 0.000 0.467 291 S N 1.261 116.878 115.700 -0.138 0.000 2.669 291 S HA 0.240 4.708 4.470 -0.003 0.000 0.270 291 S C 0.884 175.333 174.600 -0.252 0.000 1.225 291 S CA -0.013 58.097 58.200 -0.151 0.000 0.991 291 S CB 0.665 63.790 63.200 -0.126 0.000 0.987 291 S HN 0.692 nan 8.310 nan 0.000 0.552 292 E N -0.209 119.836 120.200 -0.258 0.000 2.274 292 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 292 E C 1.879 178.104 176.600 -0.626 0.000 0.996 292 E CA 0.764 56.902 56.400 -0.436 0.000 0.840 292 E CB -0.299 29.174 29.700 -0.378 0.000 0.772 292 E HN 0.787 nan 8.360 nan 0.000 0.491 293 Q N 0.819 120.386 119.800 -0.389 0.000 2.124 293 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 293 Q C 2.162 177.882 176.000 -0.467 0.000 0.977 293 Q CA 1.691 57.324 55.803 -0.283 0.000 0.850 293 Q CB -0.195 28.471 28.738 -0.121 0.000 0.901 293 Q HN 0.427 nan 8.270 nan 0.000 0.429 294 A N 0.442 122.798 122.820 -0.773 0.000 1.898 294 A HA -0.138 4.181 4.320 -0.003 0.000 0.216 294 A C 1.996 179.223 177.584 -0.596 0.000 1.181 294 A CA 1.143 52.485 52.037 -1.159 0.000 0.620 294 A CB -0.663 17.708 19.000 -1.048 0.000 0.819 294 A HN 0.446 nan 8.150 nan 0.000 0.442 295 L N -1.824 119.081 121.223 -0.529 0.000 2.083 295 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 295 L C 2.510 179.197 176.870 -0.306 0.000 1.083 295 L CA 1.162 55.694 54.840 -0.513 0.000 0.752 295 L CB -0.701 41.020 42.059 -0.564 0.000 0.899 295 L HN 0.400 nan 8.230 nan 0.000 0.433 296 Y N -1.409 118.763 120.300 -0.213 0.000 2.293 296 Y HA -0.239 4.309 4.550 -0.003 0.000 0.291 296 Y C 2.493 178.341 175.900 -0.087 0.000 1.137 296 Y CA 0.434 58.457 58.100 -0.129 0.000 1.202 296 Y CB -1.082 37.340 38.460 -0.063 0.000 0.990 296 Y HN 0.105 nan 8.280 nan 0.000 0.537 297 Y N 0.179 120.444 120.300 -0.057 0.000 2.145 297 Y HA -0.243 4.305 4.550 -0.003 0.000 0.286 297 Y C 2.330 178.202 175.900 -0.047 0.000 1.145 297 Y CA 1.636 59.723 58.100 -0.022 0.000 1.148 297 Y CB -0.457 37.966 38.460 -0.062 0.000 0.981 297 Y HN -0.023 nan 8.280 nan 0.000 0.507 298 I N -0.436 120.175 120.570 0.069 0.000 2.163 298 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 298 I C 2.660 178.730 176.117 -0.079 0.000 1.085 298 I CA 1.498 62.770 61.300 -0.045 0.000 1.347 298 I CB -1.185 36.627 38.000 -0.313 0.000 1.044 298 I HN 0.396 nan 8.210 nan 0.000 0.408 299 G N 0.690 109.425 108.800 -0.108 0.000 2.469 299 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.219 299 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.219 299 G C 1.693 176.522 174.900 -0.118 0.000 1.150 299 G CA 0.982 46.027 45.100 -0.093 0.000 0.763 299 G HN 0.514 nan 8.290 nan 0.000 0.561 300 G N 0.295 109.027 108.800 -0.114 0.000 2.421 300 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.216 300 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.216 300 G C 1.790 176.599 174.900 -0.151 0.000 1.171 300 G CA 1.245 46.252 45.100 -0.153 0.000 0.775 300 G HN 0.338 nan 8.290 nan 0.000 0.543 301 V N 1.322 121.192 119.914 -0.074 0.000 2.343 301 V HA -0.145 3.974 4.120 -0.003 0.000 0.247 301 V C 2.777 178.889 176.094 0.030 0.000 1.051 301 V CA 1.461 63.781 62.300 0.033 0.000 1.036 301 V CB -0.353 31.546 31.823 0.127 0.000 0.654 301 V HN 0.403 nan 8.190 nan 0.000 0.451 302 I N -0.206 120.354 120.570 -0.016 0.000 2.315 302 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 302 I C 2.543 178.588 176.117 -0.120 0.000 1.117 302 I CA 1.600 62.886 61.300 -0.024 0.000 1.404 302 I CB -0.449 37.547 38.000 -0.008 0.000 1.071 302 I HN 0.295 nan 8.210 nan 0.000 0.419 303 K N 0.507 120.755 120.400 -0.254 0.000 2.057 303 K HA -0.158 4.161 4.320 -0.003 0.000 0.206 303 K C 1.590 177.895 176.600 -0.491 0.000 1.050 303 K CA 1.285 57.316 56.287 -0.426 0.000 0.935 303 K CB 0.061 32.168 32.500 -0.654 0.000 0.715 303 K HN 0.389 nan 8.250 nan 0.000 0.439 304 H N -0.585 118.322 119.070 -0.273 0.000 2.505 304 H HA 0.245 4.799 4.556 -0.003 0.000 0.289 304 H C 1.369 176.614 175.328 -0.138 0.000 1.052 304 H CA 0.428 56.258 56.048 -0.362 0.000 1.156 304 H CB 0.511 29.668 29.762 -1.009 0.000 1.507 304 H HN 0.284 nan 8.280 nan 0.000 0.548 305 A N 1.886 124.706 122.820 0.000 0.000 1.869 305 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 305 A C 2.307 179.866 177.584 -0.041 0.000 1.203 305 A CA 1.749 53.784 52.037 -0.003 0.000 0.638 305 A CB -0.286 18.652 19.000 -0.103 0.000 0.831 305 A HN 0.304 nan 8.150 nan 0.000 0.450 306 K N -0.531 119.845 120.400 -0.039 0.000 2.113 306 K HA -0.128 4.191 4.320 -0.003 0.000 0.208 306 K C 2.234 178.875 176.600 0.068 0.000 1.047 306 K CA 1.217 57.499 56.287 -0.007 0.000 0.928 306 K CB -0.341 32.156 32.500 -0.006 0.000 0.716 306 K HN 0.499 nan 8.250 nan 0.000 0.446 307 A N 1.326 124.215 122.820 0.115 0.000 1.897 307 A HA -0.073 4.246 4.320 -0.003 0.000 0.215 307 A C 2.078 179.779 177.584 0.194 0.000 1.181 307 A CA 0.960 53.098 52.037 0.169 0.000 0.620 307 A CB -0.432 18.733 19.000 0.275 0.000 0.821 307 A HN 0.156 nan 8.150 nan 0.000 0.443 308 I N 0.182 120.898 120.570 0.242 0.000 2.361 308 I HA -0.292 3.876 4.170 -0.003 0.000 0.251 308 I C 2.127 178.423 176.117 0.298 0.000 1.133 308 I CA 1.420 62.898 61.300 0.297 0.000 1.413 308 I CB -0.627 37.617 38.000 0.407 0.000 1.073 308 I HN 0.438 nan 8.210 nan 0.000 0.424 309 N N 1.012 119.849 118.700 0.228 0.000 2.094 309 N HA -0.204 4.534 4.740 -0.003 0.000 0.191 309 N C 1.954 177.637 175.510 0.288 0.000 1.023 309 N CA 1.237 54.431 53.050 0.240 0.000 0.857 309 N CB -0.209 38.378 38.487 0.167 0.000 1.013 309 N HN 0.355 nan 8.380 nan 0.000 0.426 310 A N 0.252 123.222 122.820 0.249 0.000 2.076 310 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 310 A C 1.861 179.639 177.584 0.325 0.000 1.160 310 A CA 1.259 53.468 52.037 0.288 0.000 0.653 310 A CB -0.303 18.840 19.000 0.238 0.000 0.801 310 A HN 0.219 nan 8.150 nan 0.000 0.455 311 L N -2.605 118.750 121.223 0.220 0.000 2.500 311 L HA 0.266 4.605 4.340 -0.003 0.000 0.219 311 L C 2.576 179.572 176.870 0.210 0.000 1.057 311 L CA 0.828 55.770 54.840 0.171 0.000 0.854 311 L CB -0.097 41.981 42.059 0.032 0.000 1.078 311 L HN 0.215 nan 8.230 nan 0.000 0.480 312 A N -0.599 122.376 122.820 0.257 0.000 2.132 312 A HA 0.128 4.447 4.320 -0.003 0.000 0.213 312 A C 0.759 178.477 177.584 0.224 0.000 1.154 312 A CA 0.579 52.773 52.037 0.262 0.000 0.753 312 A CB -0.058 19.165 19.000 0.371 0.000 0.826 312 A HN 0.407 nan 8.150 nan 0.000 0.469 313 N N 0.123 118.947 118.700 0.208 0.000 2.711 313 N HA 0.151 4.890 4.740 -0.003 0.000 0.263 313 N C -2.684 172.905 175.510 0.132 0.000 1.667 313 N CA -0.724 52.363 53.050 0.063 0.000 0.785 313 N CB 1.407 39.836 38.487 -0.097 0.000 1.231 313 N HN 0.221 nan 8.380 nan 0.000 0.503 314 P HA -0.023 nan 4.420 nan 0.000 0.249 314 P C 0.219 177.620 177.300 0.167 0.000 1.241 314 P CA 0.652 63.887 63.100 0.225 0.000 0.781 314 P CB 0.075 31.927 31.700 0.253 0.000 1.088 315 T N -4.454 110.184 114.554 0.139 0.000 2.924 315 T HA 0.349 4.697 4.350 -0.003 0.000 0.291 315 T C 1.287 176.111 174.700 0.206 0.000 1.045 315 T CA -0.123 62.053 62.100 0.126 0.000 1.015 315 T CB 1.293 70.205 68.868 0.074 0.000 1.103 315 T HN -0.087 nan 8.240 nan 0.000 0.496 316 T N -0.801 113.870 114.554 0.194 0.000 2.915 316 T HA -0.132 4.217 4.350 -0.003 0.000 0.269 316 T C 1.643 176.482 174.700 0.231 0.000 1.071 316 T CA 1.272 63.529 62.100 0.260 0.000 1.132 316 T CB -0.650 68.306 68.868 0.147 0.000 0.878 316 T HN 0.729 nan 8.240 nan 0.000 0.479 317 N N 0.887 119.661 118.700 0.124 0.000 2.244 317 N HA -0.110 4.629 4.740 -0.003 0.000 0.183 317 N C 1.816 177.353 175.510 0.044 0.000 1.016 317 N CA 1.206 54.307 53.050 0.086 0.000 0.866 317 N CB -0.184 38.336 38.487 0.056 0.000 0.980 317 N HN 0.415 nan 8.380 nan 0.000 0.430 318 S N 0.045 115.715 115.700 -0.049 0.000 2.387 318 S HA -0.142 4.326 4.470 -0.003 0.000 0.230 318 S C 1.217 175.607 174.600 -0.349 0.000 1.035 318 S CA 1.074 59.131 58.200 -0.239 0.000 1.014 318 S CB -0.406 62.521 63.200 -0.455 0.000 0.836 318 S HN 0.474 nan 8.310 nan 0.000 0.466 319 Y N 1.364 121.718 120.300 0.091 0.000 2.578 319 Y HA 0.145 4.693 4.550 -0.002 0.000 0.297 319 Y C 1.917 177.865 175.900 0.081 0.000 1.176 319 Y CA 0.278 58.425 58.100 0.078 0.000 1.315 319 Y CB -0.260 38.236 38.460 0.061 0.000 1.031 319 Y HN 0.175 nan 8.280 nan 0.000 0.524 320 K N -0.274 120.216 120.400 0.150 0.000 2.393 320 K HA 0.057 4.376 4.320 -0.003 0.000 0.193 320 K C 2.008 178.682 176.600 0.124 0.000 1.026 320 K CA 0.119 56.496 56.287 0.149 0.000 1.064 320 K CB 0.313 32.904 32.500 0.151 0.000 0.833 320 K HN 0.223 nan 8.250 nan 0.000 0.521 321 R N 0.887 121.439 120.500 0.087 0.000 2.103 321 R HA 0.122 4.460 4.340 -0.003 0.000 0.212 321 R C 0.492 176.840 176.300 0.080 0.000 1.107 321 R CA 0.289 56.435 56.100 0.077 0.000 1.025 321 R CB 0.227 30.566 30.300 0.065 0.000 0.929 321 R HN 0.016 nan 8.270 nan 0.000 0.456 322 L N 2.802 124.069 121.223 0.075 0.000 2.391 322 L HA 0.256 4.594 4.340 -0.003 0.000 0.249 322 L C -0.754 176.188 176.870 0.121 0.000 1.308 322 L CA -0.327 54.573 54.840 0.100 0.000 1.209 322 L CB 0.969 43.087 42.059 0.099 0.000 1.401 322 L HN 0.006 nan 8.230 nan 0.000 0.416 323 V N 2.636 122.611 119.914 0.101 0.000 2.735 323 V HA 0.442 4.561 4.120 -0.003 0.000 0.310 323 V C -1.968 174.174 176.094 0.079 0.000 1.061 323 V CA -1.864 60.493 62.300 0.096 0.000 0.913 323 V CB 2.839 34.728 31.823 0.111 0.000 1.005 323 V HN 0.275 nan 8.190 nan 0.000 0.428 324 P HA 0.081 nan 4.420 nan 0.000 0.231 324 P C 0.200 177.578 177.300 0.129 0.000 1.210 324 P CA 0.732 63.871 63.100 0.066 0.000 1.332 324 P CB -0.424 31.271 31.700 -0.008 0.000 1.594 325 G N 0.410 109.284 108.800 0.123 0.000 2.642 325 G HA2 0.342 4.300 3.960 -0.003 0.000 0.291 325 G HA3 0.342 4.300 3.960 -0.003 0.000 0.291 325 G C 0.133 175.216 174.900 0.305 0.000 1.345 325 G CA -0.504 44.643 45.100 0.078 0.000 1.043 325 G HN 0.339 nan 8.290 nan 0.000 0.528 326 Y N -1.428 118.889 120.300 0.029 0.000 2.503 326 Y HA 0.168 4.717 4.550 -0.003 0.000 0.277 326 Y C 2.528 178.450 175.900 0.037 0.000 1.102 326 Y CA -0.138 57.984 58.100 0.036 0.000 1.261 326 Y CB 0.647 39.125 38.460 0.031 0.000 1.096 326 Y HN 0.278 nan 8.280 nan 0.000 0.546 327 E N 1.390 121.660 120.200 0.116 0.000 2.340 327 E HA 0.100 4.448 4.350 -0.003 0.000 0.194 327 E C 0.847 177.494 176.600 0.078 0.000 0.996 327 E CA 0.119 56.563 56.400 0.073 0.000 0.869 327 E CB 0.070 29.780 29.700 0.016 0.000 0.835 327 E HN 0.219 nan 8.360 nan 0.000 0.493 328 A N 4.485 127.353 122.820 0.079 0.000 2.526 328 A HA 0.082 4.400 4.320 -0.003 0.000 0.267 328 A C -1.883 175.768 177.584 0.111 0.000 1.095 328 A CA -0.829 51.263 52.037 0.092 0.000 0.775 328 A CB -0.312 18.738 19.000 0.083 0.000 1.036 328 A HN -0.102 nan 8.150 nan 0.000 0.510 329 P HA 0.071 nan 4.420 nan 0.000 0.241 329 P C 0.634 178.029 177.300 0.159 0.000 1.760 329 P CA 0.214 63.394 63.100 0.134 0.000 1.081 329 P CB -0.108 31.673 31.700 0.136 0.000 1.975 330 V N -1.386 118.602 119.914 0.123 0.000 3.661 330 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 330 V C 0.842 176.984 176.094 0.081 0.000 1.315 330 V CA 0.243 62.601 62.300 0.096 0.000 1.072 330 V CB -0.398 31.472 31.823 0.079 0.000 0.830 330 V HN 0.050 nan 8.190 nan 0.000 0.443 331 M N 1.809 121.469 119.600 0.100 0.000 2.120 331 M HA 0.373 4.851 4.480 -0.003 0.000 0.354 331 M C -0.615 175.738 176.300 0.088 0.000 1.287 331 M CA -0.499 54.858 55.300 0.094 0.000 1.103 331 M CB 1.188 33.847 32.600 0.100 0.000 1.623 331 M HN 0.127 nan 8.290 nan 0.000 0.471 332 L N 3.882 125.146 121.223 0.068 0.000 2.376 332 L HA 0.347 4.685 4.340 -0.003 0.000 0.250 332 L C 0.319 177.237 176.870 0.080 0.000 1.335 332 L CA 0.175 55.059 54.840 0.073 0.000 1.214 332 L CB -1.544 40.534 42.059 0.033 0.000 1.395 332 L HN 0.834 nan 8.230 nan 0.000 0.424 333 A N 1.962 124.841 122.820 0.098 0.000 2.609 333 A HA 0.765 5.084 4.320 -0.003 0.000 0.291 333 A C -1.540 176.127 177.584 0.138 0.000 1.096 333 A CA -0.632 51.458 52.037 0.089 0.000 0.684 333 A CB 1.249 20.246 19.000 -0.005 0.000 1.282 333 A HN 0.313 nan 8.150 nan 0.000 0.412 334 Y N -0.597 119.661 120.300 -0.069 0.000 2.446 334 Y HA 0.895 5.443 4.550 -0.003 0.000 0.338 334 Y C -0.037 175.794 175.900 -0.114 0.000 1.055 334 Y CA -1.017 57.032 58.100 -0.086 0.000 1.101 334 Y CB 1.720 40.106 38.460 -0.122 0.000 1.221 334 Y HN 1.149 nan 8.280 nan 0.000 0.460 335 S N 0.701 116.419 115.700 0.029 0.000 2.565 335 S HA 0.621 5.089 4.470 -0.003 0.000 0.274 335 S C -0.305 174.392 174.600 0.162 0.000 1.144 335 S CA -0.171 58.042 58.200 0.022 0.000 0.849 335 S CB 0.947 64.135 63.200 -0.021 0.000 1.103 335 S HN 1.404 nan 8.310 nan 0.000 0.455 336 A N 2.838 125.804 122.820 0.244 0.000 2.132 336 A HA 0.222 4.540 4.320 -0.003 0.000 0.213 336 A C 1.817 179.457 177.584 0.093 0.000 1.154 336 A CA 0.757 52.898 52.037 0.173 0.000 0.753 336 A CB -0.195 18.890 19.000 0.140 0.000 0.826 336 A HN 0.805 nan 8.150 nan 0.000 0.469 337 R N -1.130 119.419 120.500 0.082 0.000 2.306 337 R HA 0.109 4.447 4.340 -0.003 0.000 0.183 337 R C 0.094 176.419 176.300 0.041 0.000 0.937 337 R CA 0.179 56.309 56.100 0.051 0.000 1.118 337 R CB -0.943 29.382 30.300 0.042 0.000 1.224 337 R HN 0.259 nan 8.270 nan 0.000 0.597 338 N N 1.846 120.567 118.700 0.036 0.000 2.359 338 N HA -0.094 4.645 4.740 -0.003 0.000 0.261 338 N C 0.472 176.002 175.510 0.033 0.000 1.267 338 N CA 0.168 53.235 53.050 0.028 0.000 0.864 338 N CB 0.862 39.356 38.487 0.012 0.000 1.063 338 N HN 0.086 nan 8.380 nan 0.000 0.474 339 R N 1.362 121.886 120.500 0.040 0.000 2.300 339 R HA 0.204 4.542 4.340 -0.003 0.000 0.199 339 R C 1.120 177.454 176.300 0.057 0.000 0.920 339 R CA 0.480 56.606 56.100 0.043 0.000 1.046 339 R CB -0.121 30.208 30.300 0.048 0.000 0.984 339 R HN 0.628 nan 8.270 nan 0.000 0.493 340 S N -0.418 115.321 115.700 0.065 0.000 2.461 340 S HA 0.151 4.620 4.470 -0.003 0.000 0.228 340 S C 0.957 175.603 174.600 0.077 0.000 1.005 340 S CA 0.378 58.628 58.200 0.083 0.000 0.942 340 S CB -0.001 63.249 63.200 0.085 0.000 0.776 340 S HN 0.319 nan 8.310 nan 0.000 0.514 341 A N 2.512 125.366 122.820 0.056 0.000 2.491 341 A HA 0.390 4.709 4.320 -0.003 0.000 0.261 341 A C 1.263 178.889 177.584 0.070 0.000 1.101 341 A CA -0.103 51.968 52.037 0.057 0.000 0.772 341 A CB 0.051 19.072 19.000 0.034 0.000 1.043 341 A HN 0.408 nan 8.150 nan 0.000 0.501 342 S N 2.089 117.857 115.700 0.114 0.000 2.607 342 S HA 0.151 4.619 4.470 -0.003 0.000 0.224 342 S C 0.359 175.022 174.600 0.106 0.000 0.969 342 S CA 0.415 58.712 58.200 0.161 0.000 0.927 342 S CB -0.486 62.906 63.200 0.319 0.000 0.772 342 S HN 0.570 nan 8.310 nan 0.000 0.533 343 I N 1.744 122.362 120.570 0.080 0.000 2.493 343 I HA 0.402 4.570 4.170 -0.003 0.000 0.279 343 I C -0.164 175.981 176.117 0.045 0.000 1.045 343 I CA -0.547 60.782 61.300 0.048 0.000 1.106 343 I CB 1.337 39.398 38.000 0.101 0.000 1.216 343 I HN -0.001 nan 8.210 nan 0.000 0.459 344 R N 5.679 126.167 120.500 -0.020 0.000 2.404 344 R HA 0.540 4.878 4.340 -0.003 0.000 0.291 344 R C -0.730 175.598 176.300 0.047 0.000 1.025 344 R CA -0.711 55.395 56.100 0.009 0.000 0.991 344 R CB 1.781 32.054 30.300 -0.045 0.000 1.053 344 R HN 0.455 nan 8.270 nan 0.000 0.479 345 I N 5.834 126.470 120.570 0.111 0.000 2.330 345 I HA 0.283 4.451 4.170 -0.003 0.000 0.286 345 I C -2.132 174.047 176.117 0.105 0.000 1.025 345 I CA -3.046 58.335 61.300 0.136 0.000 1.197 345 I CB 1.078 39.228 38.000 0.250 0.000 1.358 345 I HN 0.190 nan 8.210 nan 0.000 0.467 346 P HA 0.024 nan 4.420 nan 0.000 0.261 346 P C -0.084 177.243 177.300 0.045 0.000 1.203 346 P CA 0.029 63.177 63.100 0.079 0.000 0.767 346 P CB 0.417 32.174 31.700 0.094 0.000 0.785 347 V N 6.022 125.955 119.914 0.032 0.000 2.415 347 V HA 0.166 4.284 4.120 -0.003 0.000 0.267 347 V C 0.574 176.666 176.094 -0.002 0.000 1.042 347 V CA 0.257 62.559 62.300 0.003 0.000 1.000 347 V CB 0.888 32.708 31.823 -0.005 0.000 1.015 347 V HN 0.313 nan 8.190 nan 0.000 0.478 348 V N 4.877 124.784 119.914 -0.012 0.000 2.925 348 V HA 0.772 4.891 4.120 -0.003 0.000 0.311 348 V C 0.851 176.932 176.094 -0.022 0.000 1.104 348 V CA 0.201 62.491 62.300 -0.016 0.000 0.954 348 V CB 2.153 33.963 31.823 -0.021 0.000 1.022 348 V HN 0.805 nan 8.190 nan 0.000 0.427 349 A N 3.879 126.687 122.820 -0.021 0.000 1.836 349 A HA -0.047 4.272 4.320 -0.003 0.000 0.215 349 A C 1.534 179.105 177.584 -0.022 0.000 1.214 349 A CA 1.940 53.965 52.037 -0.020 0.000 0.636 349 A CB -0.848 18.142 19.000 -0.017 0.000 0.847 349 A HN 1.310 nan 8.150 nan 0.000 0.451 350 S N 0.214 115.900 115.700 -0.023 0.000 2.533 350 S HA 0.285 4.754 4.470 -0.003 0.000 0.282 350 S C -1.598 172.984 174.600 -0.029 0.000 1.304 350 S CA -0.949 57.236 58.200 -0.024 0.000 1.063 350 S CB 0.726 63.911 63.200 -0.024 0.000 0.881 350 S HN 0.157 nan 8.310 nan 0.000 0.493 351 P HA -0.010 nan 4.420 nan 0.000 0.222 351 P C 1.299 178.578 177.300 -0.034 0.000 1.147 351 P CA 0.585 63.670 63.100 -0.024 0.000 0.790 351 P CB 0.186 31.875 31.700 -0.018 0.000 0.780 352 K N -0.269 120.108 120.400 -0.039 0.000 2.211 352 K HA -0.027 4.292 4.320 -0.003 0.000 0.204 352 K C 1.467 178.011 176.600 -0.093 0.000 1.047 352 K CA 1.230 57.484 56.287 -0.054 0.000 0.935 352 K CB -0.535 31.941 32.500 -0.041 0.000 0.728 352 K HN 0.074 nan 8.250 nan 0.000 0.452 353 A N 0.791 123.558 122.820 -0.088 0.000 2.500 353 A HA 0.128 4.446 4.320 -0.003 0.000 0.267 353 A C 0.476 177.994 177.584 -0.110 0.000 1.290 353 A CA -0.333 51.628 52.037 -0.126 0.000 0.928 353 A CB -0.032 18.907 19.000 -0.101 0.000 1.066 353 A HN 0.051 nan 8.150 nan 0.000 0.516 354 R N 1.420 121.875 120.500 -0.074 0.000 2.438 354 R HA 0.478 4.816 4.340 -0.003 0.000 0.287 354 R C 0.464 176.746 176.300 -0.030 0.000 1.077 354 R CA 0.181 56.264 56.100 -0.028 0.000 1.034 354 R CB 0.348 30.654 30.300 0.010 0.000 0.993 354 R HN 0.714 nan 8.270 nan 0.000 0.459 355 R N 3.398 123.906 120.500 0.014 0.000 2.921 355 R HA 0.373 4.711 4.340 -0.003 0.000 0.268 355 R C -1.257 175.089 176.300 0.076 0.000 1.008 355 R CA -0.914 55.196 56.100 0.017 0.000 0.876 355 R CB 0.530 30.750 30.300 -0.133 0.000 1.395 355 R HN 0.559 nan 8.270 nan 0.000 0.443 356 I N -2.386 118.207 120.570 0.038 0.000 2.785 356 I HA 0.601 4.769 4.170 -0.003 0.000 0.302 356 I C -0.933 175.141 176.117 -0.072 0.000 1.069 356 I CA -0.840 60.469 61.300 0.014 0.000 1.045 356 I CB 2.500 40.513 38.000 0.021 0.000 1.236 356 I HN 0.696 nan 8.210 nan 0.000 0.429 357 E N 4.106 124.228 120.200 -0.129 0.000 2.186 357 E HA 0.402 4.750 4.350 -0.003 0.000 0.255 357 E C -1.601 174.845 176.600 -0.258 0.000 0.881 357 E CA -0.705 55.492 56.400 -0.338 0.000 0.752 357 E CB 2.051 31.427 29.700 -0.539 0.000 1.176 357 E HN 0.619 nan 8.360 nan 0.000 0.421 358 V N 6.129 125.896 119.914 -0.245 0.000 2.372 358 V HA 0.177 4.295 4.120 -0.003 0.000 0.261 358 V C 1.243 177.146 176.094 -0.317 0.000 1.055 358 V CA 0.008 62.151 62.300 -0.262 0.000 0.930 358 V CB 0.735 32.371 31.823 -0.311 0.000 1.031 358 V HN 0.690 nan 8.190 nan 0.000 0.479 359 R N 3.362 123.710 120.500 -0.253 0.000 2.297 359 R HA 0.052 4.390 4.340 -0.003 0.000 0.197 359 R C 1.682 178.020 176.300 0.063 0.000 0.943 359 R CA 0.709 56.697 56.100 -0.186 0.000 1.038 359 R CB -0.005 30.098 30.300 -0.329 0.000 0.957 359 R HN 0.880 nan 8.270 nan 0.000 0.484 360 F N 0.015 120.023 119.950 0.098 0.000 2.512 360 F HA 0.326 4.851 4.527 -0.002 0.000 0.296 360 F C -1.561 174.308 175.800 0.116 0.000 1.110 360 F CA -1.321 56.745 58.000 0.108 0.000 1.446 360 F CB -1.441 37.615 39.000 0.093 0.000 1.092 360 F HN -0.271 nan 8.300 nan 0.000 0.554 361 P HA 0.060 nan 4.420 nan 0.000 0.268 361 P C -0.919 176.468 177.300 0.145 0.000 1.208 361 P CA 0.314 63.497 63.100 0.139 0.000 0.777 361 P CB 0.714 32.448 31.700 0.057 0.000 0.875 362 D N 0.977 121.457 120.400 0.133 0.000 2.493 362 D HA 0.378 5.016 4.640 -0.003 0.000 0.239 362 D C -2.400 173.964 176.300 0.106 0.000 1.049 362 D CA -2.082 51.985 54.000 0.112 0.000 1.008 362 D CB 0.128 40.987 40.800 0.097 0.000 1.398 362 D HN 0.007 nan 8.370 nan 0.000 0.513 363 P HA 0.012 nan 4.420 nan 0.000 0.228 363 P C 0.862 178.201 177.300 0.065 0.000 1.151 363 P CA 1.117 64.279 63.100 0.104 0.000 0.770 363 P CB 0.054 31.932 31.700 0.295 0.000 0.786 364 A N -0.420 122.462 122.820 0.103 0.000 2.167 364 A HA 0.281 4.599 4.320 -0.003 0.000 0.214 364 A C 1.305 178.930 177.584 0.068 0.000 1.151 364 A CA 0.400 52.493 52.037 0.092 0.000 0.735 364 A CB -1.034 18.027 19.000 0.102 0.000 0.802 364 A HN 0.237 nan 8.150 nan 0.000 0.467 365 A N 0.838 123.694 122.820 0.059 0.000 2.462 365 A HA 0.327 4.645 4.320 -0.003 0.000 0.243 365 A C 0.423 177.997 177.584 -0.017 0.000 1.076 365 A CA -0.379 51.694 52.037 0.059 0.000 0.773 365 A CB -0.118 18.923 19.000 0.070 0.000 1.010 365 A HN 0.379 nan 8.150 nan 0.000 0.493 366 N N 3.688 122.404 118.700 0.026 0.000 2.416 366 N HA 0.069 4.808 4.740 -0.003 0.000 0.265 366 N C -1.293 174.084 175.510 -0.221 0.000 1.195 366 N CA -1.839 51.202 53.050 -0.016 0.000 0.943 366 N CB 0.951 39.513 38.487 0.126 0.000 1.115 366 N HN 0.345 nan 8.380 nan 0.000 0.481 367 P HA -0.202 nan 4.420 nan 0.000 0.216 367 P C 0.774 177.377 177.300 -1.162 0.000 1.153 367 P CA 1.609 64.040 63.100 -1.115 0.000 0.858 367 P CB 0.035 31.053 31.700 -1.137 0.000 0.789 368 Y N 0.210 120.239 120.300 -0.452 0.000 2.089 368 Y HA -0.138 4.410 4.550 -0.003 0.000 0.282 368 Y C 2.900 178.717 175.900 -0.138 0.000 1.139 368 Y CA 0.926 58.872 58.100 -0.257 0.000 1.123 368 Y CB -1.431 36.954 38.460 -0.125 0.000 0.980 368 Y HN -0.240 nan 8.280 nan 0.000 0.493 369 L N -1.091 120.197 121.223 0.109 0.000 2.083 369 L HA -0.254 4.084 4.340 -0.003 0.000 0.209 369 L C 2.696 179.653 176.870 0.145 0.000 1.083 369 L CA 1.211 56.143 54.840 0.153 0.000 0.752 369 L CB -0.877 41.241 42.059 0.099 0.000 0.899 369 L HN 0.480 nan 8.230 nan 0.000 0.433 370 C N 0.260 119.591 119.300 0.051 0.000 2.453 370 C HA -0.169 4.290 4.460 -0.003 0.000 0.277 370 C C 2.781 177.958 174.990 0.312 0.000 1.262 370 C CA 0.479 59.585 59.018 0.146 0.000 1.718 370 C CB -0.915 26.882 27.740 0.095 0.000 2.031 370 C HN 0.438 nan 8.230 nan 0.000 0.480 371 F N 1.376 121.303 119.950 -0.038 0.000 2.102 371 F HA -0.115 4.411 4.527 -0.003 0.000 0.298 371 F C 2.801 178.595 175.800 -0.010 0.000 1.105 371 F CA 0.939 58.792 58.000 -0.245 0.000 1.239 371 F CB -0.732 37.782 39.000 -0.810 0.000 0.991 371 F HN 0.344 nan 8.300 nan 0.000 0.474 372 A N 0.514 123.485 122.820 0.251 0.000 1.883 372 A HA -0.206 4.113 4.320 -0.003 0.000 0.217 372 A C 2.349 180.128 177.584 0.325 0.000 1.186 372 A CA 1.931 54.133 52.037 0.276 0.000 0.624 372 A CB -1.216 17.933 19.000 0.248 0.000 0.822 372 A HN 0.360 nan 8.150 nan 0.000 0.444 373 A N -0.902 122.096 122.820 0.296 0.000 1.933 373 A HA -0.030 4.289 4.320 -0.003 0.000 0.218 373 A C 2.046 179.828 177.584 0.331 0.000 1.175 373 A CA 1.712 53.871 52.037 0.203 0.000 0.628 373 A CB -0.504 18.562 19.000 0.110 0.000 0.814 373 A HN 0.403 nan 8.150 nan 0.000 0.444 374 L N -0.431 121.016 121.223 0.375 0.000 2.017 374 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 374 L C 2.465 179.544 176.870 0.348 0.000 1.073 374 L CA 1.504 56.578 54.840 0.389 0.000 0.745 374 L CB -1.156 41.200 42.059 0.494 0.000 0.894 374 L HN 0.460 nan 8.230 nan 0.000 0.432 375 L N -1.327 120.163 121.223 0.446 0.000 1.970 375 L HA -0.278 4.060 4.340 -0.003 0.000 0.212 375 L C 2.560 179.570 176.870 0.232 0.000 1.071 375 L CA 1.510 56.592 54.840 0.402 0.000 0.751 375 L CB -0.202 42.128 42.059 0.451 0.000 0.889 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 M N -0.568 119.187 119.600 0.259 0.000 2.195 376 M HA -0.220 4.258 4.480 -0.003 0.000 0.260 376 M C 2.351 178.846 176.300 0.325 0.000 1.066 376 M CA 1.918 57.357 55.300 0.232 0.000 1.089 376 M CB -1.557 31.104 32.600 0.101 0.000 1.377 376 M HN 0.395 nan 8.290 nan 0.000 0.411 377 A N 0.043 123.064 122.820 0.335 0.000 1.897 377 A HA 0.094 4.412 4.320 -0.003 0.000 0.215 377 A C 2.475 180.018 177.584 -0.069 0.000 1.181 377 A CA 1.703 53.816 52.037 0.127 0.000 0.620 377 A CB -1.312 17.727 19.000 0.065 0.000 0.821 377 A HN 0.492 nan 8.150 nan 0.000 0.443 378 G N -0.097 108.485 108.800 -0.363 0.000 2.418 378 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.217 378 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.217 378 G C 1.526 176.182 174.900 -0.406 0.000 1.158 378 G CA 0.997 45.496 45.100 -1.000 0.000 0.771 378 G HN 0.414 nan 8.290 nan 0.000 0.545 379 L N 0.259 121.423 121.223 -0.098 0.000 2.093 379 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 379 L C 2.430 179.376 176.870 0.126 0.000 1.085 379 L CA 1.475 56.389 54.840 0.124 0.000 0.755 379 L CB -0.343 41.882 42.059 0.276 0.000 0.904 379 L HN 0.236 nan 8.230 nan 0.000 0.435 380 D N -0.097 120.377 120.400 0.123 0.000 2.269 380 D HA -0.107 4.532 4.640 -0.003 0.000 0.208 380 D C 2.080 178.417 176.300 0.061 0.000 0.963 380 D CA 1.012 55.093 54.000 0.135 0.000 0.864 380 D CB 0.194 41.115 40.800 0.203 0.000 0.936 380 D HN 0.210 nan 8.370 nan 0.000 0.505 381 G N -0.068 108.738 108.800 0.010 0.000 2.408 381 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.215 381 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.215 381 G C 1.620 176.519 174.900 -0.000 0.000 1.156 381 G CA 0.204 45.288 45.100 -0.026 0.000 0.793 381 G HN 0.288 nan 8.290 nan 0.000 0.535 382 I N 0.174 120.789 120.570 0.075 0.000 2.162 382 I HA -0.065 4.103 4.170 -0.003 0.000 0.238 382 I C 2.743 178.885 176.117 0.042 0.000 1.076 382 I CA 0.879 62.262 61.300 0.138 0.000 1.353 382 I CB -0.118 38.000 38.000 0.196 0.000 1.063 382 I HN 0.022 nan 8.210 nan 0.000 0.408 383 K N 0.746 121.179 120.400 0.056 0.000 2.127 383 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 383 K C 0.926 177.514 176.600 -0.020 0.000 1.047 383 K CA 1.468 57.778 56.287 0.038 0.000 0.927 383 K CB -0.329 32.218 32.500 0.078 0.000 0.716 383 K HN 0.501 nan 8.250 nan 0.000 0.450 384 N N 0.751 119.415 118.700 -0.059 0.000 2.273 384 N HA 0.036 4.775 4.740 -0.003 0.000 0.231 384 N C -0.908 174.443 175.510 -0.265 0.000 1.134 384 N CA -0.098 52.885 53.050 -0.112 0.000 0.856 384 N CB 0.668 39.120 38.487 -0.059 0.000 1.068 384 N HN 0.006 nan 8.380 nan 0.000 0.510 385 K N 1.198 121.306 120.400 -0.486 0.000 3.213 385 K HA -0.188 4.130 4.320 -0.003 0.000 0.266 385 K C -0.270 175.799 176.600 -0.885 0.000 0.911 385 K CA 0.732 56.273 56.287 -1.244 0.000 0.684 385 K CB -1.738 30.260 32.500 -0.838 0.000 1.402 385 K HN 0.487 nan 8.250 nan 0.000 0.465 386 I N 1.916 122.213 120.570 -0.455 0.000 2.483 386 I HA -0.013 4.156 4.170 -0.003 0.000 0.291 386 I C 1.380 177.520 176.117 0.039 0.000 1.112 386 I CA -0.091 61.117 61.300 -0.153 0.000 1.350 386 I CB 0.020 37.952 38.000 -0.113 0.000 1.419 386 I HN 0.137 nan 8.210 nan 0.000 0.523 387 H N 9.721 128.818 119.070 0.043 0.000 2.848 387 H HA 0.108 4.663 4.556 -0.003 0.000 0.317 387 H C -1.445 173.930 175.328 0.079 0.000 1.046 387 H CA -1.231 54.914 56.048 0.161 0.000 1.470 387 H CB 1.510 31.356 29.762 0.140 0.000 1.483 387 H HN 0.447 nan 8.280 nan 0.000 0.548 388 P HA 0.046 nan 4.420 nan 0.000 0.247 388 P C 0.751 178.105 177.300 0.090 0.000 1.225 388 P CA 0.840 63.858 63.100 -0.137 0.000 0.768 388 P CB 0.282 31.741 31.700 -0.401 0.000 1.020 389 G N 0.719 109.623 108.800 0.174 0.000 2.598 389 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.244 389 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.244 389 G C -0.766 174.291 174.900 0.262 0.000 1.302 389 G CA -0.230 45.042 45.100 0.287 0.000 0.903 389 G HN 0.396 nan 8.290 nan 0.000 0.575 390 E N 1.222 121.479 120.200 0.096 0.000 2.248 390 E HA 0.662 5.010 4.350 -0.003 0.000 0.272 390 E C -1.972 174.382 176.600 -0.409 0.000 1.008 390 E CA -1.490 54.874 56.400 -0.060 0.000 0.856 390 E CB 0.946 30.621 29.700 -0.043 0.000 1.120 390 E HN 0.378 nan 8.360 nan 0.000 0.397 391 P HA 0.097 nan 4.420 nan 0.000 0.272 391 P C -0.617 176.366 177.300 -0.529 0.000 1.223 391 P CA -0.136 62.267 63.100 -1.161 0.000 0.784 391 P CB 0.411 31.388 31.700 -1.205 0.000 0.923 392 M N 2.094 121.440 119.600 -0.422 0.000 3.371 392 M HA 0.154 4.633 4.480 -0.003 0.000 0.212 392 M C -0.327 175.898 176.300 -0.125 0.000 1.200 392 M CA 0.146 55.324 55.300 -0.203 0.000 1.211 392 M CB -1.012 31.505 32.600 -0.140 0.000 1.210 392 M HN 0.081 nan 8.290 nan 0.000 0.601 393 D N -0.087 120.252 120.400 -0.102 0.000 2.349 393 D HA -0.031 4.608 4.640 -0.003 0.000 0.224 393 D C 1.268 177.554 176.300 -0.022 0.000 1.029 393 D CA 0.465 54.446 54.000 -0.032 0.000 0.879 393 D CB 0.460 41.270 40.800 0.016 0.000 0.906 393 D HN 0.251 nan 8.370 nan 0.000 0.528 394 K N 0.312 120.690 120.400 -0.037 0.000 2.005 394 K HA 0.145 4.463 4.320 -0.003 0.000 0.214 394 K C 0.637 177.227 176.600 -0.017 0.000 1.030 394 K CA 0.589 56.860 56.287 -0.027 0.000 0.955 394 K CB -0.173 32.304 32.500 -0.038 0.000 0.767 394 K HN 0.061 nan 8.250 nan 0.000 0.446 395 N N -0.445 118.243 118.700 -0.020 0.000 3.134 395 N HA 0.073 4.812 4.740 -0.003 0.000 0.235 395 N C -1.283 174.224 175.510 -0.006 0.000 1.092 395 N CA -0.424 52.621 53.050 -0.007 0.000 1.038 395 N CB 0.877 39.359 38.487 -0.010 0.000 1.684 395 N HN -0.103 nan 8.380 nan 0.000 0.551 396 L N 1.034 122.269 121.223 0.020 0.000 2.484 396 L HA -0.051 4.287 4.340 -0.003 0.000 0.297 396 L C 1.483 178.392 176.870 0.064 0.000 1.292 396 L CA 0.378 55.251 54.840 0.055 0.000 0.827 396 L CB -0.372 41.734 42.059 0.078 0.000 1.077 396 L HN 0.649 nan 8.230 nan 0.000 0.560 397 Y N 0.044 120.332 120.300 -0.019 0.000 2.556 397 Y HA -0.187 4.361 4.550 -0.003 0.000 0.290 397 Y C 1.894 177.755 175.900 -0.065 0.000 1.149 397 Y CA 1.398 59.481 58.100 -0.027 0.000 1.329 397 Y CB -0.559 37.899 38.460 -0.003 0.000 0.975 397 Y HN 0.713 nan 8.280 nan 0.000 0.561 398 D N -0.118 120.315 120.400 0.056 0.000 2.350 398 D HA -0.095 4.543 4.640 -0.003 0.000 0.216 398 D C 0.684 176.946 176.300 -0.063 0.000 0.968 398 D CA 0.689 54.621 54.000 -0.113 0.000 0.894 398 D CB -0.068 40.486 40.800 -0.409 0.000 0.909 398 D HN 0.334 nan 8.370 nan 0.000 0.520 399 L N 2.668 123.878 121.223 -0.021 0.000 2.583 399 L HA 0.167 4.505 4.340 -0.003 0.000 0.239 399 L C -2.045 174.808 176.870 -0.028 0.000 1.347 399 L CA -1.471 53.349 54.840 -0.034 0.000 1.246 399 L CB -0.553 41.479 42.059 -0.044 0.000 1.496 399 L HN -0.270 nan 8.230 nan 0.000 0.413 400 P HA -0.090 nan 4.420 nan 0.000 0.273 400 P C -2.303 174.980 177.300 -0.030 0.000 1.237 400 P CA -0.789 62.376 63.100 0.108 0.000 0.813 400 P CB -0.726 31.037 31.700 0.104 0.000 0.930 401 P HA -0.187 nan 4.420 nan 0.000 0.200 401 P C 0.217 177.467 177.300 -0.084 0.000 0.924 401 P CA 1.235 64.291 63.100 -0.072 0.000 1.021 401 P CB -0.767 30.954 31.700 0.035 0.000 1.047 402 E N 2.270 122.387 120.200 -0.139 0.000 2.431 402 E HA -0.037 4.311 4.350 -0.003 0.000 0.200 402 E C 1.033 177.581 176.600 -0.085 0.000 0.995 402 E CA 0.247 56.588 56.400 -0.099 0.000 0.915 402 E CB 0.436 30.071 29.700 -0.109 0.000 0.930 402 E HN 0.556 nan 8.360 nan 0.000 0.496 403 E N -0.791 119.347 120.200 -0.104 0.000 3.042 403 E HA 0.185 4.533 4.350 -0.003 0.000 0.144 403 E C 0.327 176.877 176.600 -0.084 0.000 0.893 403 E CA 0.604 56.957 56.400 -0.078 0.000 1.422 403 E CB 0.213 29.868 29.700 -0.075 0.000 0.997 403 E HN 0.089 nan 8.360 nan 0.000 0.420 404 A N 1.417 124.179 122.820 -0.097 0.000 3.601 404 A HA -0.255 4.064 4.320 -0.003 0.000 0.266 404 A C 0.630 178.067 177.584 -0.245 0.000 1.077 404 A CA 1.401 53.397 52.037 -0.069 0.000 1.228 404 A CB -1.633 17.369 19.000 0.005 0.000 1.099 404 A HN 0.255 nan 8.150 nan 0.000 0.916 405 K N -0.704 119.485 120.400 -0.352 0.000 3.653 405 K HA -0.156 4.162 4.320 -0.003 0.000 0.275 405 K C -0.414 176.009 176.600 -0.297 0.000 0.962 405 K CA 1.174 57.150 56.287 -0.519 0.000 0.773 405 K CB -1.395 30.465 32.500 -1.067 0.000 1.463 405 K HN 0.773 nan 8.250 nan 0.000 0.450 406 E N 1.088 121.223 120.200 -0.108 0.000 2.346 406 E HA 0.113 4.461 4.350 -0.003 0.000 0.317 406 E C 0.707 177.306 176.600 -0.002 0.000 1.404 406 E CA -0.106 56.292 56.400 -0.004 0.000 1.534 406 E CB -0.037 29.665 29.700 0.003 0.000 1.309 406 E HN 0.235 nan 8.360 nan 0.000 0.499 407 I N 2.038 122.615 120.570 0.012 0.000 2.396 407 I HA 0.215 4.384 4.170 -0.003 0.000 0.292 407 I C -1.877 174.272 176.117 0.053 0.000 0.999 407 I CA -2.658 58.654 61.300 0.021 0.000 1.310 407 I CB 0.458 38.469 38.000 0.018 0.000 1.404 407 I HN -0.124 nan 8.210 nan 0.000 0.496 408 P HA 0.125 nan 4.420 nan 0.000 0.265 408 P C -0.613 176.706 177.300 0.032 0.000 1.193 408 P CA 0.168 63.282 63.100 0.024 0.000 0.765 408 P CB 0.586 32.289 31.700 0.004 0.000 0.823 409 Q N 0.382 120.195 119.800 0.021 0.000 2.496 409 Q HA 0.499 4.837 4.340 -0.003 0.000 0.286 409 Q C -0.336 175.643 176.000 -0.036 0.000 1.103 409 Q CA -1.326 54.484 55.803 0.012 0.000 0.813 409 Q CB 1.884 30.642 28.738 0.033 0.000 1.444 409 Q HN 0.299 nan 8.270 nan 0.000 0.443 410 V N -1.015 118.859 119.914 -0.067 0.000 3.319 410 V HA 0.541 4.659 4.120 -0.003 0.000 0.303 410 V C 0.261 176.332 176.094 -0.039 0.000 1.094 410 V CA -0.690 61.528 62.300 -0.137 0.000 1.106 410 V CB 0.145 31.838 31.823 -0.217 0.000 1.099 410 V HN 0.851 nan 8.190 nan 0.000 0.476 411 A N 1.910 124.720 122.820 -0.018 0.000 2.531 411 A HA 0.476 4.794 4.320 -0.003 0.000 0.236 411 A C 1.380 178.962 177.584 -0.003 0.000 1.062 411 A CA 0.338 52.365 52.037 -0.017 0.000 0.760 411 A CB -0.164 18.821 19.000 -0.025 0.000 0.995 411 A HN 1.790 nan 8.150 nan 0.000 0.501 412 G N 0.287 109.032 108.800 -0.092 0.000 3.088 412 G HA2 0.403 4.362 3.960 -0.003 0.000 0.217 412 G HA3 0.403 4.362 3.960 -0.003 0.000 0.217 412 G C 0.402 175.170 174.900 -0.220 0.000 1.159 412 G CA 0.883 45.946 45.100 -0.062 0.000 0.760 412 G HN 1.638 nan 8.290 nan 0.000 0.550 413 S N -1.662 113.678 115.700 -0.600 0.000 2.587 413 S HA 0.358 4.827 4.470 -0.003 0.000 0.269 413 S C 0.267 174.193 174.600 -1.123 0.000 1.154 413 S CA -0.591 57.129 58.200 -0.800 0.000 0.824 413 S CB 1.135 64.150 63.200 -0.307 0.000 1.118 413 S HN 0.082 nan 8.310 nan 0.000 0.462 414 L N 1.533 122.299 121.223 -0.763 0.000 2.056 414 L HA 0.184 4.522 4.340 -0.003 0.000 0.207 414 L C 2.515 179.304 176.870 -0.136 0.000 1.078 414 L CA 2.444 57.125 54.840 -0.265 0.000 0.749 414 L CB -0.993 41.114 42.059 0.080 0.000 0.901 414 L HN 1.026 nan 8.230 nan 0.000 0.433 415 E N -0.534 119.593 120.200 -0.121 0.000 2.130 415 E HA -0.336 4.012 4.350 -0.003 0.000 0.196 415 E C 2.075 178.636 176.600 -0.065 0.000 0.998 415 E CA 1.743 58.104 56.400 -0.065 0.000 0.806 415 E CB -0.126 29.538 29.700 -0.060 0.000 0.738 415 E HN 0.725 nan 8.360 nan 0.000 0.459 416 E N -0.402 119.728 120.200 -0.117 0.000 2.107 416 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 416 E C 1.916 178.483 176.600 -0.054 0.000 0.982 416 E CA 0.853 57.199 56.400 -0.090 0.000 0.809 416 E CB -0.117 29.509 29.700 -0.123 0.000 0.756 416 E HN 0.311 nan 8.360 nan 0.000 0.459 417 A N 1.212 123.993 122.820 -0.066 0.000 1.898 417 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 417 A C 2.200 179.828 177.584 0.073 0.000 1.181 417 A CA 0.924 52.982 52.037 0.035 0.000 0.620 417 A CB -0.585 18.492 19.000 0.128 0.000 0.819 417 A HN 0.307 nan 8.150 nan 0.000 0.442 418 L N -0.811 120.451 121.223 0.064 0.000 2.046 418 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 418 L C 2.452 179.357 176.870 0.059 0.000 1.077 418 L CA 1.757 56.649 54.840 0.086 0.000 0.747 418 L CB -0.717 41.383 42.059 0.068 0.000 0.896 418 L HN 0.501 nan 8.230 nan 0.000 0.432 419 N N -0.127 118.592 118.700 0.031 0.000 2.043 419 N HA -0.204 4.535 4.740 -0.003 0.000 0.193 419 N C 1.907 177.438 175.510 0.034 0.000 1.037 419 N CA 1.607 54.671 53.050 0.024 0.000 0.851 419 N CB -0.123 38.367 38.487 0.006 0.000 1.027 419 N HN 0.311 nan 8.380 nan 0.000 0.422 420 A N 0.578 123.420 122.820 0.037 0.000 1.892 420 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 420 A C 2.127 179.756 177.584 0.075 0.000 1.188 420 A CA 1.452 53.521 52.037 0.053 0.000 0.631 420 A CB -1.016 18.015 19.000 0.052 0.000 0.822 420 A HN 0.400 nan 8.150 nan 0.000 0.447 421 L N 0.174 121.442 121.223 0.075 0.000 2.083 421 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 421 L C 1.979 178.866 176.870 0.028 0.000 1.083 421 L CA 2.811 57.685 54.840 0.056 0.000 0.752 421 L CB -0.638 41.452 42.059 0.053 0.000 0.899 421 L HN 0.493 nan 8.230 nan 0.000 0.433 422 D N -0.555 119.868 120.400 0.039 0.000 2.087 422 D HA -0.219 4.419 4.640 -0.003 0.000 0.192 422 D C 2.079 178.394 176.300 0.025 0.000 0.993 422 D CA 2.254 56.272 54.000 0.029 0.000 0.828 422 D CB -0.197 40.623 40.800 0.033 0.000 0.968 422 D HN 0.439 nan 8.370 nan 0.000 0.448 423 L N -0.244 121.000 121.223 0.036 0.000 2.007 423 L HA -0.069 4.270 4.340 -0.003 0.000 0.205 423 L C 1.667 178.573 176.870 0.060 0.000 1.073 423 L CA 1.162 56.026 54.840 0.040 0.000 0.744 423 L CB -0.600 41.482 42.059 0.039 0.000 0.898 423 L HN 0.006 nan 8.230 nan 0.000 0.435 424 D N 0.408 120.864 120.400 0.093 0.000 2.494 424 D HA -0.058 4.580 4.640 -0.003 0.000 0.249 424 D C 1.787 178.201 176.300 0.189 0.000 1.223 424 D CA 0.018 54.118 54.000 0.166 0.000 0.865 424 D CB 0.113 41.042 40.800 0.215 0.000 0.974 424 D HN 0.259 nan 8.370 nan 0.000 0.491 425 R N -0.504 120.022 120.500 0.044 0.000 2.236 425 R HA 0.010 4.348 4.340 -0.003 0.000 0.208 425 R C 1.178 177.372 176.300 -0.177 0.000 1.036 425 R CA 0.347 56.379 56.100 -0.114 0.000 1.001 425 R CB -0.084 30.150 30.300 -0.110 0.000 0.896 425 R HN -0.025 nan 8.270 nan 0.000 0.464 426 E N 1.790 121.972 120.200 -0.031 0.000 2.097 426 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 426 E C 1.790 178.344 176.600 -0.076 0.000 1.000 426 E CA 1.713 58.094 56.400 -0.033 0.000 0.804 426 E CB -0.464 29.258 29.700 0.036 0.000 0.740 426 E HN 0.663 nan 8.360 nan 0.000 0.454 427 F N -0.285 119.529 119.950 -0.226 0.000 2.333 427 F HA -0.121 4.404 4.527 -0.003 0.000 0.300 427 F C 1.757 177.412 175.800 -0.242 0.000 1.083 427 F CA 0.561 58.400 58.000 -0.269 0.000 1.395 427 F CB -0.213 38.458 39.000 -0.549 0.000 1.056 427 F HN -0.070 nan 8.300 nan 0.000 0.529 428 L N 1.099 121.709 121.223 -1.021 0.000 2.202 428 L HA 0.056 4.395 4.340 -0.003 0.000 0.205 428 L C 2.156 178.845 176.870 -0.302 0.000 1.083 428 L CA 1.128 55.451 54.840 -0.860 0.000 0.790 428 L CB -1.117 40.173 42.059 -1.282 0.000 0.942 428 L HN 0.178 nan 8.230 nan 0.000 0.452 429 K N 0.094 120.345 120.400 -0.250 0.000 2.439 429 K HA 0.116 4.434 4.320 -0.003 0.000 0.197 429 K C 0.893 177.417 176.600 -0.127 0.000 1.041 429 K CA 0.339 56.557 56.287 -0.115 0.000 0.970 429 K CB -0.066 32.382 32.500 -0.087 0.000 0.773 429 K HN 0.224 nan 8.250 nan 0.000 0.479 430 A N 1.083 123.792 122.820 -0.185 0.000 2.565 430 A HA 0.290 4.608 4.320 -0.003 0.000 0.237 430 A C 1.301 178.649 177.584 -0.393 0.000 1.053 430 A CA 0.842 52.749 52.037 -0.217 0.000 0.755 430 A CB -0.470 18.388 19.000 -0.236 0.000 0.980 430 A HN 0.536 nan 8.150 nan 0.000 0.506 431 G N 1.004 109.714 108.800 -0.150 0.000 2.180 431 G HA2 0.108 4.067 3.960 -0.003 0.000 0.263 431 G HA3 0.108 4.067 3.960 -0.003 0.000 0.263 431 G C 1.689 176.566 174.900 -0.039 0.000 0.989 431 G CA 1.111 46.210 45.100 -0.001 0.000 0.692 431 G HN 2.837 nan 8.290 nan 0.000 0.526 432 G N -2.273 106.486 108.800 -0.068 0.000 2.203 432 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.263 432 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.263 432 G C 1.347 176.192 174.900 -0.093 0.000 1.012 432 G CA 1.185 46.250 45.100 -0.058 0.000 0.749 432 G HN 1.457 nan 8.290 nan 0.000 0.512 433 V N -1.006 118.830 119.914 -0.131 0.000 2.223 433 V HA 0.116 4.234 4.120 -0.003 0.000 0.244 433 V C 1.452 177.394 176.094 -0.253 0.000 1.045 433 V CA 1.789 63.982 62.300 -0.178 0.000 1.000 433 V CB -0.385 31.348 31.823 -0.150 0.000 0.635 433 V HN 0.319 nan 8.190 nan 0.000 0.445 434 F N 0.552 120.381 119.950 -0.203 0.000 2.420 434 F HA 0.451 4.977 4.527 -0.002 0.000 0.342 434 F C 0.708 176.409 175.800 -0.165 0.000 1.113 434 F CA -0.538 57.346 58.000 -0.194 0.000 1.059 434 F CB 1.354 40.210 39.000 -0.240 0.000 1.128 434 F HN 0.075 nan 8.300 nan 0.000 0.475 435 T N -1.172 113.388 114.554 0.010 0.000 2.927 435 T HA 0.216 4.565 4.350 -0.003 0.000 0.281 435 T C 0.832 175.537 174.700 0.009 0.000 0.998 435 T CA -0.849 61.241 62.100 -0.017 0.000 1.019 435 T CB 1.348 70.179 68.868 -0.062 0.000 1.061 435 T HN 0.486 nan 8.240 nan 0.000 0.518 436 D N 0.976 121.374 120.400 -0.004 0.000 2.104 436 D HA -0.106 4.533 4.640 -0.003 0.000 0.194 436 D C 1.909 178.218 176.300 0.015 0.000 0.994 436 D CA 1.594 55.596 54.000 0.003 0.000 0.830 436 D CB -0.076 40.723 40.800 -0.001 0.000 0.959 436 D HN 0.752 nan 8.370 nan 0.000 0.452 437 E N 1.263 121.466 120.200 0.005 0.000 2.085 437 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 437 E C 2.049 178.661 176.600 0.020 0.000 0.994 437 E CA 1.158 57.566 56.400 0.012 0.000 0.801 437 E CB -0.413 29.287 29.700 -0.000 0.000 0.743 437 E HN 0.247 nan 8.360 nan 0.000 0.453 438 A N 0.937 123.751 122.820 -0.009 0.000 1.883 438 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 438 A C 2.305 179.955 177.584 0.111 0.000 1.186 438 A CA 1.468 53.506 52.037 0.001 0.000 0.624 438 A CB -0.719 18.242 19.000 -0.063 0.000 0.822 438 A HN 0.210 nan 8.150 nan 0.000 0.444 439 I N -0.243 120.393 120.570 0.110 0.000 2.202 439 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 439 I C 1.790 177.989 176.117 0.137 0.000 1.091 439 I CA 1.467 62.833 61.300 0.110 0.000 1.368 439 I CB -0.521 37.490 38.000 0.019 0.000 1.058 439 I HN 0.273 nan 8.210 nan 0.000 0.410 440 D N 1.195 121.651 120.400 0.094 0.000 2.144 440 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 440 D C 2.244 178.610 176.300 0.109 0.000 0.984 440 D CA 1.462 55.514 54.000 0.088 0.000 0.834 440 D CB -0.107 40.727 40.800 0.056 0.000 0.955 440 D HN 0.336 nan 8.370 nan 0.000 0.465 441 A N 0.339 123.233 122.820 0.124 0.000 1.877 441 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 441 A C 2.198 179.881 177.584 0.165 0.000 1.186 441 A CA 1.251 53.369 52.037 0.136 0.000 0.620 441 A CB -1.068 18.022 19.000 0.151 0.000 0.822 441 A HN 0.322 nan 8.150 nan 0.000 0.443 442 Y N 0.388 120.741 120.300 0.088 0.000 2.114 442 Y HA -0.195 4.354 4.550 -0.003 0.000 0.284 442 Y C 2.070 178.014 175.900 0.073 0.000 1.143 442 Y CA 1.923 60.080 58.100 0.095 0.000 1.135 442 Y CB -0.261 38.265 38.460 0.110 0.000 0.980 442 Y HN 0.255 nan 8.280 nan 0.000 0.499 443 I N 0.118 120.825 120.570 0.229 0.000 2.264 443 I HA -0.387 3.782 4.170 -0.003 0.000 0.248 443 I C 2.583 178.710 176.117 0.016 0.000 1.111 443 I CA 1.304 62.675 61.300 0.118 0.000 1.382 443 I CB -0.636 37.442 38.000 0.130 0.000 1.060 443 I HN 0.403 nan 8.210 nan 0.000 0.418 444 A N 0.628 123.463 122.820 0.025 0.000 1.897 444 A HA -0.106 4.213 4.320 -0.003 0.000 0.215 444 A C 2.281 179.849 177.584 -0.027 0.000 1.181 444 A CA 1.061 53.102 52.037 0.008 0.000 0.620 444 A CB -0.646 18.371 19.000 0.030 0.000 0.821 444 A HN 0.341 nan 8.150 nan 0.000 0.443 445 L N -0.834 120.353 121.223 -0.059 0.000 1.994 445 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 445 L C 2.804 179.601 176.870 -0.121 0.000 1.071 445 L CA 1.214 56.001 54.840 -0.089 0.000 0.745 445 L CB -0.453 41.532 42.059 -0.124 0.000 0.892 445 L HN 0.270 nan 8.230 nan 0.000 0.431 446 R N -0.163 120.214 120.500 -0.205 0.000 2.148 446 R HA -0.124 4.214 4.340 -0.003 0.000 0.227 446 R C 2.213 178.474 176.300 -0.066 0.000 1.103 446 R CA 0.960 56.962 56.100 -0.163 0.000 0.983 446 R CB -0.683 29.473 30.300 -0.239 0.000 0.874 446 R HN 0.307 nan 8.270 nan 0.000 0.451 447 R N 1.392 121.863 120.500 -0.048 0.000 2.115 447 R HA -0.119 4.219 4.340 -0.003 0.000 0.230 447 R C 2.131 178.424 176.300 -0.012 0.000 1.111 447 R CA 1.612 57.702 56.100 -0.016 0.000 0.976 447 R CB 0.051 30.348 30.300 -0.004 0.000 0.870 447 R HN 0.491 nan 8.270 nan 0.000 0.445 448 E N -0.304 119.885 120.200 -0.018 0.000 2.216 448 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 448 E C 1.211 177.805 176.600 -0.010 0.000 0.988 448 E CA 0.918 57.312 56.400 -0.010 0.000 0.834 448 E CB 0.022 29.716 29.700 -0.010 0.000 0.772 448 E HN 0.422 nan 8.360 nan 0.000 0.479 449 E N 1.024 121.214 120.200 -0.017 0.000 2.072 449 E HA -0.176 4.173 4.350 -0.003 0.000 0.190 449 E C 1.611 178.213 176.600 0.004 0.000 0.982 449 E CA 1.223 57.617 56.400 -0.010 0.000 0.803 449 E CB -0.060 29.629 29.700 -0.018 0.000 0.755 449 E HN 0.248 nan 8.360 nan 0.000 0.453 450 D N 0.936 121.340 120.400 0.007 0.000 2.149 450 D HA -0.180 4.458 4.640 -0.003 0.000 0.198 450 D C 1.445 177.754 176.300 0.015 0.000 0.990 450 D CA 1.169 55.180 54.000 0.017 0.000 0.839 450 D CB -0.003 40.805 40.800 0.013 0.000 0.948 450 D HN 0.001 nan 8.370 nan 0.000 0.460 451 D N -0.395 120.010 120.400 0.008 0.000 2.117 451 D HA -0.108 4.530 4.640 -0.003 0.000 0.197 451 D C 2.209 178.518 176.300 0.014 0.000 0.987 451 D CA 0.674 54.680 54.000 0.010 0.000 0.829 451 D CB -0.132 40.672 40.800 0.007 0.000 0.961 451 D HN 0.259 nan 8.370 nan 0.000 0.460 452 R N 0.277 120.785 120.500 0.012 0.000 2.091 452 R HA -0.087 4.252 4.340 -0.003 0.000 0.238 452 R C 2.325 178.637 176.300 0.020 0.000 1.136 452 R CA 0.824 56.932 56.100 0.014 0.000 0.959 452 R CB -0.467 29.837 30.300 0.006 0.000 0.856 452 R HN 0.158 nan 8.270 nan 0.000 0.437 453 V N 0.674 120.602 119.914 0.023 0.000 2.453 453 V HA -0.170 3.948 4.120 -0.003 0.000 0.247 453 V C 2.281 178.405 176.094 0.050 0.000 1.048 453 V CA 1.525 63.847 62.300 0.037 0.000 1.049 453 V CB -0.466 31.383 31.823 0.044 0.000 0.672 453 V HN 0.278 nan 8.190 nan 0.000 0.457 454 R N -0.675 119.847 120.500 0.038 0.000 2.148 454 R HA 0.047 4.386 4.340 -0.003 0.000 0.223 454 R C 2.151 178.471 176.300 0.034 0.000 1.088 454 R CA 1.206 57.327 56.100 0.034 0.000 0.985 454 R CB -0.185 30.127 30.300 0.019 0.000 0.880 454 R HN 0.455 nan 8.270 nan 0.000 0.451 455 M N -0.595 119.024 119.600 0.032 0.000 2.476 455 M HA 0.025 4.503 4.480 -0.003 0.000 0.262 455 M C 0.210 176.537 176.300 0.045 0.000 1.111 455 M CA 0.692 56.011 55.300 0.031 0.000 1.127 455 M CB 0.593 33.207 32.600 0.024 0.000 1.376 455 M HN -0.153 nan 8.290 nan 0.000 0.465 456 T N 2.649 117.236 114.554 0.054 0.000 2.749 456 T HA 0.298 4.646 4.350 -0.003 0.000 0.295 456 T C -2.280 172.485 174.700 0.109 0.000 0.936 456 T CA -1.073 61.069 62.100 0.070 0.000 1.060 456 T CB 0.625 69.523 68.868 0.050 0.000 0.904 456 T HN -0.008 nan 8.240 nan 0.000 0.500 457 P HA 0.055 nan 4.420 nan 0.000 0.264 457 P C -0.551 176.920 177.300 0.285 0.000 1.183 457 P CA 0.016 63.249 63.100 0.221 0.000 0.763 457 P CB 0.248 32.134 31.700 0.310 0.000 0.807 458 H N 4.130 123.313 119.070 0.189 0.000 2.489 458 H HA 0.214 4.769 4.556 -0.003 0.000 0.322 458 H C -1.502 173.989 175.328 0.272 0.000 1.091 458 H CA -2.090 54.057 56.048 0.165 0.000 1.291 458 H CB 1.212 31.027 29.762 0.089 0.000 1.436 458 H HN 0.308 nan 8.280 nan 0.000 0.480 459 P HA -0.268 nan 4.420 nan 0.000 0.218 459 P C 1.371 178.925 177.300 0.424 0.000 1.154 459 P CA 1.214 64.507 63.100 0.323 0.000 0.872 459 P CB 0.203 31.950 31.700 0.079 0.000 0.790 460 V N -0.229 119.975 119.914 0.483 0.000 2.720 460 V HA -0.223 3.895 4.120 -0.003 0.000 0.256 460 V C 2.105 178.192 176.094 -0.011 0.000 1.082 460 V CA 1.677 64.043 62.300 0.109 0.000 1.101 460 V CB -1.171 30.564 31.823 -0.147 0.000 0.693 460 V HN 0.249 nan 8.190 nan 0.000 0.479 461 E N -0.608 119.643 120.200 0.086 0.000 2.268 461 E HA -0.152 4.196 4.350 -0.003 0.000 0.195 461 E C 1.988 178.525 176.600 -0.105 0.000 0.995 461 E CA 1.089 57.480 56.400 -0.015 0.000 0.836 461 E CB -0.129 29.617 29.700 0.078 0.000 0.763 461 E HN 0.657 nan 8.360 nan 0.000 0.491 462 F N 0.923 120.917 119.950 0.073 0.000 2.234 462 F HA -0.045 4.481 4.527 -0.002 0.000 0.296 462 F C 2.424 178.241 175.800 0.027 0.000 1.089 462 F CA 0.833 58.891 58.000 0.097 0.000 1.343 462 F CB -0.012 39.014 39.000 0.043 0.000 1.040 462 F HN -0.039 nan 8.300 nan 0.000 0.498 463 E N 0.310 120.582 120.200 0.120 0.000 2.077 463 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 463 E C 2.012 178.558 176.600 -0.090 0.000 0.989 463 E CA 1.176 57.581 56.400 0.009 0.000 0.800 463 E CB -0.067 29.614 29.700 -0.032 0.000 0.746 463 E HN 0.157 nan 8.360 nan 0.000 0.452 464 L N -0.610 120.449 121.223 -0.274 0.000 2.131 464 L HA -0.059 4.279 4.340 -0.003 0.000 0.206 464 L C 1.189 177.735 176.870 -0.540 0.000 1.087 464 L CA 1.549 56.041 54.840 -0.579 0.000 0.767 464 L CB -0.263 41.085 42.059 -1.185 0.000 0.917 464 L HN 0.294 nan 8.230 nan 0.000 0.441 465 Y N -4.586 115.704 120.300 -0.015 0.000 2.527 465 Y HA 0.107 4.656 4.550 -0.002 0.000 0.247 465 Y C 1.828 177.721 175.900 -0.011 0.000 1.138 465 Y CA -1.158 56.916 58.100 -0.043 0.000 1.228 465 Y CB -0.856 37.536 38.460 -0.112 0.000 1.252 465 Y HN 0.019 nan 8.280 nan 0.000 0.531 466 Y N 1.010 121.344 120.300 0.056 0.000 2.207 466 Y HA -0.213 4.336 4.550 -0.001 0.000 0.287 466 Y C 1.793 177.731 175.900 0.064 0.000 1.156 466 Y CA 1.914 60.058 58.100 0.073 0.000 1.182 466 Y CB -0.005 38.550 38.460 0.158 0.000 0.979 466 Y HN -0.064 nan 8.280 nan 0.000 0.521 467 S N -0.368 115.396 115.700 0.108 0.000 2.679 467 S HA 0.130 4.598 4.470 -0.003 0.000 0.233 467 S C 0.520 175.116 174.600 -0.006 0.000 0.951 467 S CA -0.156 58.059 58.200 0.024 0.000 0.973 467 S CB -0.482 62.774 63.200 0.093 0.000 0.778 467 S HN 0.139 nan 8.310 nan 0.000 0.477 468 V N 0.000 119.909 119.914 -0.009 0.000 2.409 468 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 468 V CA 0.000 62.300 62.300 0.001 0.000 1.235 468 V CB 0.000 31.833 31.823 0.017 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556