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 3fmr_1_B DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.026 174.990 0.060 0.000 1.270 3 C CA 0.000 59.062 59.018 0.073 0.000 1.963 3 C CB 0.000 27.773 27.740 0.056 0.000 2.134 4 I N 2.103 122.680 120.570 0.013 0.000 2.488 4 I HA 0.799 4.951 4.170 -0.030 0.000 0.299 4 I C 0.906 177.050 176.117 0.045 0.000 0.984 4 I CA -0.295 61.029 61.300 0.039 0.000 1.250 4 I CB 1.071 39.094 38.000 0.039 0.000 1.389 4 I HN 0.749 nan 8.210 nan 0.000 0.488 5 L N 3.692 124.941 121.223 0.044 0.000 2.700 5 L HA -0.230 4.092 4.340 -0.030 0.000 0.417 5 L C -0.140 176.758 176.870 0.046 0.000 0.711 5 L CA 1.680 56.543 54.840 0.039 0.000 3.266 5 L CB -1.053 41.032 42.059 0.044 0.000 0.570 5 L HN 0.663 nan 8.230 nan 0.000 0.784 6 L N 2.822 124.087 121.223 0.069 0.000 2.499 6 L HA 0.097 4.419 4.340 -0.030 0.000 0.273 6 L C 0.641 177.532 176.870 0.035 0.000 1.195 6 L CA 0.132 55.014 54.840 0.070 0.000 0.882 6 L CB -0.096 41.983 42.059 0.032 0.000 1.133 6 L HN 0.354 nan 8.230 nan 0.000 0.483 7 N N 2.170 120.890 118.700 0.033 0.000 2.415 7 N HA 0.120 4.842 4.740 -0.030 0.000 0.248 7 N C 0.263 175.750 175.510 -0.039 0.000 1.271 7 N CA -0.137 52.913 53.050 0.000 0.000 0.913 7 N CB 0.386 38.873 38.487 -0.001 0.000 1.129 7 N HN 0.667 nan 8.380 nan 0.000 0.444 8 Q N -0.201 119.569 119.800 -0.050 0.000 2.332 8 Q HA 0.550 4.872 4.340 -0.030 0.000 0.263 8 Q C -0.350 175.555 176.000 -0.159 0.000 0.979 8 Q CA -0.572 55.181 55.803 -0.083 0.000 0.885 8 Q CB 0.352 nan 28.738 nan 0.000 1.218 8 Q HN 0.808 nan 8.270 nan 0.000 0.405 9 A N 2.095 124.757 122.820 -0.262 0.000 2.343 9 A HA 0.608 4.910 4.320 -0.030 0.000 0.316 9 A C -0.385 176.993 177.584 -0.342 0.000 1.104 9 A CA -0.601 51.149 52.037 -0.479 0.000 0.768 9 A CB 1.276 19.594 19.000 -1.137 0.000 1.213 9 A HN 0.766 nan 8.150 nan 0.000 0.456 10 E N 1.827 121.893 120.200 -0.223 0.000 2.324 10 E HA 0.047 4.379 4.350 -0.030 0.000 0.271 10 E C -0.234 176.360 176.600 -0.009 0.000 1.028 10 E CA 0.138 56.489 56.400 -0.082 0.000 0.890 10 E CB 0.484 30.168 29.700 -0.025 0.000 1.004 10 E HN 0.705 nan 8.360 nan 0.000 0.431 11 E N 2.531 122.752 120.200 0.035 0.000 2.529 11 E HA -0.055 4.277 4.350 -0.030 0.000 0.259 11 E C -0.511 176.169 176.600 0.135 0.000 0.966 11 E CA -0.070 56.402 56.400 0.119 0.000 0.937 11 E CB 0.500 30.249 29.700 0.081 0.000 0.923 11 E HN 0.174 nan 8.360 nan 0.000 0.468 12 L N 5.749 127.081 121.223 0.182 0.000 2.334 12 L HA 0.388 4.710 4.340 -0.030 0.000 0.272 12 L C -2.161 174.755 176.870 0.077 0.000 1.020 12 L CA -2.225 52.687 54.840 0.120 0.000 0.812 12 L CB 0.803 42.937 42.059 0.124 0.000 1.264 12 L HN 0.422 nan 8.230 nan 0.000 0.439 13 P HA 0.153 nan 4.420 nan 0.000 0.267 13 P C -0.710 176.612 177.300 0.037 0.000 1.205 13 P CA -0.187 62.941 63.100 0.045 0.000 0.765 13 P CB 0.218 31.944 31.700 0.043 0.000 0.828 14 I N 4.210 124.800 120.570 0.033 0.000 2.329 14 I HA 0.175 4.327 4.170 -0.030 0.000 0.295 14 I C 1.096 177.236 176.117 0.039 0.000 1.109 14 I CA 0.126 61.441 61.300 0.024 0.000 1.297 14 I CB -1.047 36.963 38.000 0.016 0.000 1.433 14 I HN 0.574 nan 8.210 nan 0.000 0.509 15 E N 5.420 125.649 120.200 0.048 0.000 2.454 15 E HA 0.369 4.701 4.350 -0.030 0.000 0.279 15 E C -1.060 175.613 176.600 0.123 0.000 1.029 15 E CA -0.903 55.550 56.400 0.088 0.000 0.831 15 E CB 1.380 31.131 29.700 0.085 0.000 1.405 15 E HN 0.052 nan 8.360 nan 0.000 0.463 16 F N 1.330 121.288 119.950 0.014 0.000 2.607 16 F HA 0.187 4.696 4.527 -0.031 0.000 0.374 16 F C -0.725 175.099 175.800 0.039 0.000 1.104 16 F CA -0.177 57.833 58.000 0.016 0.000 1.296 16 F CB 0.412 39.422 39.000 0.018 0.000 1.085 16 F HN 0.307 nan 8.300 nan 0.000 0.584 17 L N 9.159 129.946 121.223 -0.726 0.000 2.264 17 L HA 0.420 4.742 4.340 -0.030 0.000 0.287 17 L C -2.147 174.199 176.870 -0.873 0.000 1.039 17 L CA -2.404 52.119 54.840 -0.528 0.000 0.829 17 L CB 0.547 42.398 42.059 -0.348 0.000 1.211 17 L HN 0.461 nan 8.230 nan 0.000 0.427 18 P HA 0.036 nan 4.420 nan 0.000 0.266 18 P C 0.815 178.091 177.300 -0.041 0.000 1.195 18 P CA -0.068 62.917 63.100 -0.190 0.000 0.768 18 P CB 0.594 32.318 31.700 0.040 0.000 0.838 19 K N 1.343 121.764 120.400 0.035 0.000 2.113 19 K HA -0.147 4.155 4.320 -0.030 0.000 0.208 19 K C 1.221 177.874 176.600 0.090 0.000 1.047 19 K CA 2.160 58.485 56.287 0.064 0.000 0.928 19 K CB -1.152 31.400 32.500 0.087 0.000 0.716 19 K HN 0.751 nan 8.250 nan 0.000 0.446 20 D N -0.892 119.542 120.400 0.057 0.000 2.349 20 D HA 0.065 4.687 4.640 -0.030 0.000 0.214 20 D C 0.954 177.206 176.300 -0.079 0.000 1.063 20 D CA 0.057 54.064 54.000 0.011 0.000 0.847 20 D CB -0.396 40.410 40.800 0.010 0.000 0.933 20 D HN 0.245 nan 8.370 nan 0.000 0.513 21 G N 0.772 109.488 108.800 -0.139 0.000 2.630 21 G HA2 0.231 4.172 3.960 -0.030 0.000 0.236 21 G HA3 0.231 4.172 3.960 -0.030 0.000 0.236 21 G C 0.004 174.416 174.900 -0.814 0.000 1.248 21 G CA -0.368 44.450 45.100 -0.471 0.000 0.844 21 G HN 0.101 nan 8.290 nan 0.000 0.588 22 V N 2.276 121.771 119.914 -0.697 0.000 2.408 22 V HA 0.272 4.374 4.120 -0.030 0.000 0.267 22 V C -0.742 174.944 176.094 -0.679 0.000 1.047 22 V CA -0.152 61.832 62.300 -0.526 0.000 0.937 22 V CB -0.047 31.623 31.823 -0.255 0.000 0.999 22 V HN 0.513 nan 8.190 nan 0.000 0.472 23 Y N 2.501 122.771 120.300 -0.050 0.000 2.429 23 Y HA 0.661 5.194 4.550 -0.028 0.000 0.342 23 Y C 0.911 176.783 175.900 -0.046 0.000 1.004 23 Y CA -0.846 57.222 58.100 -0.053 0.000 1.075 23 Y CB 1.452 39.872 38.460 -0.066 0.000 1.214 23 Y HN 0.703 nan 8.280 nan 0.000 0.455 24 G N 2.462 111.331 108.800 0.115 0.000 2.614 24 G HA2 0.352 4.294 3.960 -0.030 0.000 0.239 24 G HA3 0.352 4.294 3.960 -0.030 0.000 0.239 24 G C -0.669 174.253 174.900 0.037 0.000 1.240 24 G CA -0.734 44.395 45.100 0.048 0.000 0.842 24 G HN 0.601 nan 8.290 nan 0.000 0.584 25 K N 0.831 121.234 120.400 0.005 0.000 2.267 25 K HA 0.632 4.934 4.320 -0.030 0.000 0.246 25 K C 0.396 176.985 176.600 -0.018 0.000 0.954 25 K CA -0.631 55.650 56.287 -0.011 0.000 0.824 25 K CB 1.699 34.180 32.500 -0.033 0.000 1.167 25 K HN 0.555 nan 8.250 nan 0.000 0.431 26 G N 1.635 110.427 108.800 -0.013 0.000 2.690 26 G HA2 0.014 3.956 3.960 -0.030 0.000 0.239 26 G HA3 0.014 3.956 3.960 -0.030 0.000 0.239 26 G C -0.443 174.445 174.900 -0.020 0.000 1.233 26 G CA -0.557 44.538 45.100 -0.008 0.000 0.847 26 G HN 0.529 nan 8.290 nan 0.000 0.588 27 K N -0.661 119.733 120.400 -0.011 0.000 2.295 27 K HA 0.276 4.578 4.320 -0.030 0.000 0.270 27 K C -0.564 175.967 176.600 -0.116 0.000 1.011 27 K CA -0.293 55.936 56.287 -0.096 0.000 0.953 27 K CB 1.162 33.603 32.500 -0.097 0.000 0.956 27 K HN 0.202 nan 8.250 nan 0.000 0.477 28 L N 2.856 123.905 121.223 -0.289 0.000 2.346 28 L HA 0.527 4.849 4.340 -0.030 0.000 0.274 28 L C -1.455 175.168 176.870 -0.411 0.000 1.007 28 L CA -0.268 54.460 54.840 -0.186 0.000 0.818 28 L CB 0.899 42.880 42.059 -0.130 0.000 1.284 28 L HN 0.444 nan 8.230 nan 0.000 0.424 29 F N 1.557 121.512 119.950 0.008 0.000 2.576 29 F HA 0.447 4.957 4.527 -0.029 0.000 0.313 29 F C -0.063 175.749 175.800 0.020 0.000 1.078 29 F CA -0.814 57.193 58.000 0.013 0.000 0.921 29 F CB 1.632 40.631 39.000 -0.001 0.000 1.232 29 F HN 0.598 nan 8.300 nan 0.000 0.459 30 D N -0.445 120.079 120.400 0.206 0.000 2.496 30 D HA 0.206 4.828 4.640 -0.030 0.000 0.283 30 D C 0.890 177.253 176.300 0.105 0.000 1.214 30 D CA -0.443 53.635 54.000 0.131 0.000 1.089 30 D CB -0.128 40.730 40.800 0.097 0.000 1.141 30 D HN 0.332 nan 8.370 nan 0.000 0.580 31 S N -1.700 114.036 115.700 0.060 0.000 2.399 31 S HA -0.081 4.371 4.470 -0.030 0.000 0.231 31 S C 1.980 176.595 174.600 0.025 0.000 1.022 31 S CA 1.428 59.644 58.200 0.027 0.000 0.983 31 S CB -0.840 62.367 63.200 0.012 0.000 0.803 31 S HN 0.704 nan 8.310 nan 0.000 0.480 32 R N 1.575 122.100 120.500 0.043 0.000 2.752 32 R HA 0.281 4.603 4.340 -0.030 0.000 0.279 32 R C 0.407 176.737 176.300 0.051 0.000 1.212 32 R CA -0.038 56.083 56.100 0.035 0.000 1.169 32 R CB -1.672 nan 30.300 nan 0.000 1.286 32 R HN 0.421 nan 8.270 nan 0.000 0.564 33 N N 0.199 118.933 118.700 0.057 0.000 2.678 33 N HA -0.142 4.580 4.740 -0.030 0.000 0.249 33 N C -0.469 175.188 175.510 0.246 0.000 1.119 33 N CA 1.394 54.476 53.050 0.053 0.000 0.718 33 N CB -0.869 37.563 38.487 -0.092 0.000 1.060 33 N HN 0.519 nan 8.380 nan 0.000 0.552 34 M N 0.584 120.353 119.600 0.281 0.000 2.264 34 M HA 0.192 4.654 4.480 -0.030 0.000 0.352 34 M C 0.868 177.308 176.300 0.233 0.000 1.173 34 M CA -0.302 55.157 55.300 0.265 0.000 1.075 34 M CB 1.553 34.227 32.600 0.124 0.000 1.621 34 M HN 0.042 nan 8.290 nan 0.000 0.457 35 E N 3.651 123.873 120.200 0.036 0.000 2.373 35 E HA 0.442 4.774 4.350 -0.030 0.000 0.267 35 E C -1.124 175.353 176.600 -0.205 0.000 1.032 35 E CA -0.238 55.900 56.400 -0.436 0.000 0.889 35 E CB 0.817 30.197 29.700 -0.534 0.000 0.984 35 E HN 0.631 nan 8.360 nan 0.000 0.425 36 I N -0.959 119.479 120.570 -0.220 0.000 3.042 36 I HA 0.386 4.538 4.170 -0.030 0.000 0.310 36 I C -0.497 175.588 176.117 -0.054 0.000 1.117 36 I CA -1.223 60.038 61.300 -0.064 0.000 1.003 36 I CB 1.980 40.004 38.000 0.040 0.000 1.228 36 I HN 0.174 nan 8.210 nan 0.000 0.443 37 E N 2.225 122.442 120.200 0.028 0.000 2.417 37 E HA 0.005 4.337 4.350 -0.030 0.000 0.261 37 E C -0.292 176.377 176.600 0.116 0.000 1.000 37 E CA -0.152 56.280 56.400 0.053 0.000 0.919 37 E CB 0.339 30.083 29.700 0.074 0.000 0.955 37 E HN 0.542 nan 8.360 nan 0.000 0.455 38 N N 2.548 121.245 118.700 -0.005 0.000 2.508 38 N HA 0.068 4.790 4.740 -0.030 0.000 0.253 38 N C 0.040 175.495 175.510 -0.091 0.000 1.145 38 N CA -0.701 52.279 53.050 -0.117 0.000 0.973 38 N CB -0.280 38.125 38.487 -0.137 0.000 1.305 38 N HN 0.575 nan 8.380 nan 0.000 0.506 39 F N 0.314 120.233 119.950 -0.052 0.000 2.773 39 F HA 0.262 4.772 4.527 -0.029 0.000 0.304 39 F C 0.852 176.603 175.800 -0.083 0.000 1.129 39 F CA -0.840 57.123 58.000 -0.061 0.000 1.378 39 F CB -1.108 37.856 39.000 -0.060 0.000 1.095 39 F HN 0.065 nan 8.300 nan 0.000 0.565 40 T N -0.239 114.012 114.554 -0.504 0.000 2.832 40 T HA 0.474 4.806 4.350 -0.030 0.000 0.296 40 T C -0.374 174.198 174.700 -0.213 0.000 0.968 40 T CA -0.563 61.262 62.100 -0.458 0.000 1.107 40 T CB 1.592 70.139 68.868 -0.534 0.000 0.916 40 T HN 0.214 nan 8.240 nan 0.000 0.517 41 E N 1.732 121.841 120.200 -0.150 0.000 2.314 41 E HA 0.646 4.978 4.350 -0.030 0.000 0.272 41 E C -0.722 175.825 176.600 -0.089 0.000 0.884 41 E CA -0.689 55.653 56.400 -0.096 0.000 0.753 41 E CB 2.400 32.070 29.700 -0.050 0.000 1.213 41 E HN 0.921 nan 8.360 nan 0.000 0.432 42 S N 0.637 116.290 115.700 -0.079 0.000 2.615 42 S HA 0.283 4.735 4.470 -0.030 0.000 0.268 42 S C -0.254 174.322 174.600 -0.039 0.000 1.146 42 S CA -0.611 57.556 58.200 -0.056 0.000 0.818 42 S CB 1.140 64.296 63.200 -0.073 0.000 1.111 42 S HN 0.158 nan 8.310 nan 0.000 0.465 43 D N 0.888 121.278 120.400 -0.016 0.000 2.144 43 D HA 0.093 4.715 4.640 -0.030 0.000 0.200 43 D C 1.705 178.001 176.300 -0.007 0.000 0.978 43 D CA 1.379 55.377 54.000 -0.003 0.000 0.833 43 D CB -0.333 40.474 40.800 0.012 0.000 0.961 43 D HN 0.564 nan 8.370 nan 0.000 0.470 44 I N 0.230 120.796 120.570 -0.007 0.000 2.179 44 I HA -0.230 3.922 4.170 -0.030 0.000 0.242 44 I C 2.300 178.416 176.117 -0.002 0.000 1.088 44 I CA 0.721 62.031 61.300 0.017 0.000 1.357 44 I CB -0.142 37.888 38.000 0.050 0.000 1.051 44 I HN -0.005 nan 8.210 nan 0.000 0.409 45 L N 0.152 121.325 121.223 -0.083 0.000 2.046 45 L HA -0.255 4.067 4.340 -0.030 0.000 0.208 45 L C 2.717 179.561 176.870 -0.044 0.000 1.077 45 L CA 1.417 56.192 54.840 -0.108 0.000 0.747 45 L CB -0.615 41.327 42.059 -0.195 0.000 0.896 45 L HN 0.303 nan 8.230 nan 0.000 0.432 46 Q N 0.368 120.152 119.800 -0.027 0.000 2.112 46 Q HA -0.265 4.056 4.340 -0.030 0.000 0.206 46 Q C 1.713 177.717 176.000 0.006 0.000 0.987 46 Q CA 2.156 57.969 55.803 0.017 0.000 0.858 46 Q CB -0.215 28.538 28.738 0.024 0.000 0.905 46 Q HN 0.371 nan 8.270 nan 0.000 0.420 47 D N -0.465 119.916 120.400 -0.033 0.000 2.123 47 D HA -0.047 4.575 4.640 -0.030 0.000 0.200 47 D C 1.710 177.927 176.300 -0.139 0.000 0.976 47 D CA 1.422 55.371 54.000 -0.083 0.000 0.831 47 D CB -0.361 40.390 40.800 -0.081 0.000 0.974 47 D HN 0.426 nan 8.370 nan 0.000 0.469 48 A N 1.120 123.869 122.820 -0.119 0.000 1.877 48 A HA -0.195 4.107 4.320 -0.030 0.000 0.216 48 A C 2.169 179.678 177.584 -0.125 0.000 1.186 48 A CA 1.359 53.306 52.037 -0.150 0.000 0.620 48 A CB -0.492 18.485 19.000 -0.038 0.000 0.822 48 A HN 0.143 nan 8.150 nan 0.000 0.443 49 R N -1.096 119.355 120.500 -0.081 0.000 2.152 49 R HA -0.078 4.244 4.340 -0.030 0.000 0.232 49 R C 2.447 178.613 176.300 -0.224 0.000 1.117 49 R CA 1.345 57.399 56.100 -0.076 0.000 0.981 49 R CB -0.265 30.043 30.300 0.013 0.000 0.870 49 R HN 0.568 nan 8.270 nan 0.000 0.451 50 R N 0.612 120.896 120.500 -0.359 0.000 2.073 50 R HA -0.049 4.272 4.340 -0.030 0.000 0.229 50 R C 2.120 178.108 176.300 -0.519 0.000 1.120 50 R CA 1.300 56.919 56.100 -0.802 0.000 0.967 50 R CB -0.122 29.800 30.300 -0.630 0.000 0.862 50 R HN 0.212 nan 8.270 nan 0.000 0.436 51 A N 0.833 123.461 122.820 -0.320 0.000 1.873 51 A HA -0.072 4.230 4.320 -0.030 0.000 0.215 51 A C 2.347 179.830 177.584 -0.169 0.000 1.186 51 A CA 1.548 53.447 52.037 -0.229 0.000 0.616 51 A CB -0.772 18.116 19.000 -0.188 0.000 0.823 51 A HN 0.502 nan 8.150 nan 0.000 0.442 52 A N -0.232 122.490 122.820 -0.163 0.000 1.908 52 A HA -0.215 4.087 4.320 -0.030 0.000 0.218 52 A C 1.971 179.490 177.584 -0.107 0.000 1.181 52 A CA 2.309 54.278 52.037 -0.112 0.000 0.627 52 A CB -0.513 18.427 19.000 -0.100 0.000 0.818 52 A HN 0.567 nan 8.150 nan 0.000 0.445 53 E N 0.116 120.207 120.200 -0.182 0.000 2.051 53 E HA -0.051 4.281 4.350 -0.030 0.000 0.192 53 E C 2.076 178.577 176.600 -0.166 0.000 0.991 53 E CA 1.603 57.897 56.400 -0.178 0.000 0.799 53 E CB -0.516 29.043 29.700 -0.236 0.000 0.748 53 E HN 0.470 nan 8.360 nan 0.000 0.449 54 A N 0.886 123.596 122.820 -0.184 0.000 1.873 54 A HA -0.291 4.010 4.320 -0.030 0.000 0.218 54 A C 2.358 179.925 177.584 -0.028 0.000 1.193 54 A CA 2.028 53.995 52.037 -0.118 0.000 0.629 54 A CB -1.270 17.653 19.000 -0.128 0.000 0.826 54 A HN 0.574 nan 8.150 nan 0.000 0.447 55 H N -0.140 118.878 119.070 -0.086 0.000 2.319 55 H HA -0.117 4.420 4.556 -0.032 0.000 0.297 55 H C 2.369 177.693 175.328 -0.007 0.000 1.097 55 H CA 2.137 58.170 56.048 -0.024 0.000 1.285 55 H CB -0.131 29.521 29.762 -0.183 0.000 1.368 55 H HN 0.471 nan 8.280 nan 0.000 0.495 56 R N 0.082 120.566 120.500 -0.027 0.000 2.080 56 R HA -0.110 4.212 4.340 -0.030 0.000 0.236 56 R C 2.824 178.704 176.300 -0.700 0.000 1.137 56 R CA 1.454 57.327 56.100 -0.379 0.000 0.943 56 R CB -0.117 29.930 30.300 -0.421 0.000 0.846 56 R HN 0.358 nan 8.270 nan 0.000 0.431 57 R N 0.062 120.310 120.500 -0.420 0.000 2.083 57 R HA -0.145 4.177 4.340 -0.030 0.000 0.237 57 R C 2.357 178.587 176.300 -0.116 0.000 1.137 57 R CA 1.562 57.503 56.100 -0.264 0.000 0.951 57 R CB -0.490 29.737 30.300 -0.122 0.000 0.851 57 R HN 0.242 nan 8.270 nan 0.000 0.434 58 A N 2.068 124.848 122.820 -0.067 0.000 1.908 58 A HA -0.218 4.084 4.320 -0.030 0.000 0.218 58 A C 2.184 179.760 177.584 -0.013 0.000 1.181 58 A CA 1.758 53.762 52.037 -0.055 0.000 0.627 58 A CB -0.553 18.391 19.000 -0.094 0.000 0.818 58 A HN 0.401 nan 8.150 nan 0.000 0.445 59 R N -2.083 118.487 120.500 0.116 0.000 2.115 59 R HA -0.119 4.203 4.340 -0.030 0.000 0.226 59 R C 1.726 178.208 176.300 0.303 0.000 1.100 59 R CA 1.494 57.767 56.100 0.290 0.000 0.980 59 R CB -0.719 29.957 30.300 0.626 0.000 0.875 59 R HN 0.434 nan 8.270 nan 0.000 0.445 60 Y N 1.599 121.952 120.300 0.088 0.000 2.114 60 Y HA -0.107 4.424 4.550 -0.030 0.000 0.282 60 Y C 2.623 178.544 175.900 0.035 0.000 1.165 60 Y CA 0.839 58.964 58.100 0.042 0.000 1.148 60 Y CB -0.871 37.611 38.460 0.036 0.000 0.972 60 Y HN 0.034 nan 8.280 nan 0.000 0.504 61 R N -0.024 120.592 120.500 0.193 0.000 2.105 61 R HA -0.132 4.189 4.340 -0.030 0.000 0.239 61 R C 2.335 178.685 176.300 0.084 0.000 1.135 61 R CA 1.214 57.376 56.100 0.103 0.000 0.967 61 R CB -0.804 29.524 30.300 0.048 0.000 0.861 61 R HN 0.269 nan 8.270 nan 0.000 0.442 62 V N 0.682 120.650 119.914 0.089 0.000 2.719 62 V HA -0.157 3.945 4.120 -0.030 0.000 0.252 62 V C 2.016 178.189 176.094 0.132 0.000 1.065 62 V CA 1.365 63.714 62.300 0.082 0.000 1.086 62 V CB -0.076 31.776 31.823 0.049 0.000 0.700 62 V HN 0.374 nan 8.190 nan 0.000 0.467 63 Q N -0.266 119.623 119.800 0.149 0.000 2.230 63 Q HA -0.134 4.188 4.340 -0.030 0.000 0.202 63 Q C 2.376 178.433 176.000 0.094 0.000 0.963 63 Q CA 1.644 57.519 55.803 0.119 0.000 0.866 63 Q CB -0.134 28.634 28.738 0.051 0.000 0.931 63 Q HN 0.808 nan 8.270 nan 0.000 0.452 64 S N 0.818 116.566 115.700 0.081 0.000 2.387 64 S HA -0.113 4.338 4.470 -0.030 0.000 0.226 64 S C 1.976 176.616 174.600 0.066 0.000 1.026 64 S CA 1.003 59.240 58.200 0.062 0.000 0.972 64 S CB -0.435 62.795 63.200 0.050 0.000 0.814 64 S HN 0.545 nan 8.310 nan 0.000 0.477 65 I N -0.359 120.253 120.570 0.071 0.000 3.030 65 I HA 0.341 4.493 4.170 -0.030 0.000 0.270 65 I C 0.229 176.396 176.117 0.083 0.000 1.211 65 I CA -0.279 61.058 61.300 0.061 0.000 1.479 65 I CB -0.245 37.782 38.000 0.046 0.000 1.105 65 I HN -0.026 nan 8.210 nan 0.000 0.447 66 V N 4.461 124.449 119.914 0.124 0.000 2.493 66 V HA 0.137 4.239 4.120 -0.030 0.000 0.292 66 V C 0.250 176.482 176.094 0.230 0.000 1.016 66 V CA 0.588 62.997 62.300 0.183 0.000 1.097 66 V CB -0.594 31.366 31.823 0.228 0.000 0.947 66 V HN 0.709 nan 8.190 nan 0.000 0.479 67 R N 4.293 124.896 120.500 0.171 0.000 2.728 67 R HA 0.521 4.843 4.340 -0.030 0.000 0.274 67 R C -3.355 172.866 176.300 -0.132 0.000 1.032 67 R CA -1.997 54.081 56.100 -0.036 0.000 0.866 67 R CB 1.046 31.289 30.300 -0.095 0.000 1.263 67 R HN 0.276 nan 8.270 nan 0.000 0.475 68 P HA 0.088 nan 4.420 nan 0.000 0.264 68 P C 0.503 177.736 177.300 -0.112 0.000 1.193 68 P CA 1.569 64.529 63.100 -0.234 0.000 0.763 68 P CB 0.863 32.359 31.700 -0.339 0.000 0.810 69 G N 3.065 111.841 108.800 -0.040 0.000 2.307 69 G HA2 -0.210 3.731 3.960 -0.030 0.000 0.210 69 G HA3 -0.210 3.731 3.960 -0.030 0.000 0.210 69 G C 0.168 175.069 174.900 0.001 0.000 1.005 69 G CA -0.397 44.689 45.100 -0.022 0.000 0.634 69 G HN 0.573 nan 8.290 nan 0.000 0.496 70 I N 3.062 123.641 120.570 0.015 0.000 2.638 70 I HA 0.474 4.626 4.170 -0.030 0.000 0.286 70 I C 1.275 177.415 176.117 0.039 0.000 1.088 70 I CA 0.442 61.760 61.300 0.030 0.000 1.397 70 I CB 1.246 39.274 38.000 0.046 0.000 1.414 70 I HN 0.398 nan 8.210 nan 0.000 0.566 71 T N 4.491 119.064 114.554 0.033 0.000 2.928 71 T HA 0.327 4.659 4.350 -0.030 0.000 0.284 71 T C 1.333 176.057 174.700 0.040 0.000 1.008 71 T CA -0.827 61.295 62.100 0.036 0.000 1.057 71 T CB 1.497 70.382 68.868 0.029 0.000 1.018 71 T HN 0.565 nan 8.240 nan 0.000 0.493 72 L N 1.279 122.532 121.223 0.051 0.000 2.043 72 L HA -0.086 4.236 4.340 -0.030 0.000 0.212 72 L C 2.554 179.447 176.870 0.038 0.000 1.075 72 L CA 1.253 56.128 54.840 0.057 0.000 0.752 72 L CB -0.755 41.363 42.059 0.098 0.000 0.891 72 L HN 0.654 nan 8.230 nan 0.000 0.432 73 L N -0.054 121.188 121.223 0.032 0.000 2.083 73 L HA -0.197 4.125 4.340 -0.030 0.000 0.209 73 L C 2.302 179.174 176.870 0.003 0.000 1.083 73 L CA 1.698 56.546 54.840 0.014 0.000 0.752 73 L CB -0.429 41.639 42.059 0.015 0.000 0.899 73 L HN 0.181 nan 8.230 nan 0.000 0.433 74 E N -0.279 119.926 120.200 0.009 0.000 2.153 74 E HA -0.212 4.120 4.350 -0.030 0.000 0.194 74 E C 2.170 178.765 176.600 -0.007 0.000 0.988 74 E CA 1.761 58.163 56.400 0.003 0.000 0.811 74 E CB -0.206 29.501 29.700 0.011 0.000 0.746 74 E HN 0.621 nan 8.360 nan 0.000 0.466 75 I N 0.094 120.661 120.570 -0.005 0.000 2.333 75 I HA -0.196 3.956 4.170 -0.030 0.000 0.246 75 I C 2.217 178.293 176.117 -0.067 0.000 1.106 75 I CA 0.482 61.768 61.300 -0.023 0.000 1.411 75 I CB -0.120 37.876 38.000 -0.006 0.000 1.082 75 I HN -0.023 nan 8.210 nan 0.000 0.420 76 V N 0.992 120.874 119.914 -0.053 0.000 2.295 76 V HA -0.283 3.819 4.120 -0.030 0.000 0.246 76 V C 2.612 178.658 176.094 -0.080 0.000 1.049 76 V CA 1.851 64.106 62.300 -0.074 0.000 1.024 76 V CB -0.779 31.017 31.823 -0.045 0.000 0.648 76 V HN 0.355 nan 8.190 nan 0.000 0.447 77 R N 0.043 120.512 120.500 -0.052 0.000 2.096 77 R HA -0.220 4.102 4.340 -0.030 0.000 0.240 77 R C 2.715 178.974 176.300 -0.068 0.000 1.139 77 R CA 1.947 58.019 56.100 -0.048 0.000 0.952 77 R CB -0.648 29.637 30.300 -0.025 0.000 0.854 77 R HN 0.564 nan 8.270 nan 0.000 0.436 78 S N 0.596 116.253 115.700 -0.071 0.000 2.348 78 S HA -0.134 4.318 4.470 -0.030 0.000 0.221 78 S C 1.997 176.516 174.600 -0.134 0.000 1.033 78 S CA 1.198 59.351 58.200 -0.078 0.000 1.010 78 S CB -0.206 62.959 63.200 -0.058 0.000 0.891 78 S HN 0.253 nan 8.310 nan 0.000 0.442 79 I N 1.378 121.820 120.570 -0.214 0.000 2.127 79 I HA -0.206 3.946 4.170 -0.030 0.000 0.241 79 I C 2.773 178.739 176.117 -0.250 0.000 1.075 79 I CA 1.933 63.017 61.300 -0.361 0.000 1.334 79 I CB -0.507 37.135 38.000 -0.596 0.000 1.040 79 I HN 0.455 nan 8.210 nan 0.000 0.405 80 E N 0.682 120.776 120.200 -0.178 0.000 2.047 80 E HA -0.226 4.106 4.350 -0.030 0.000 0.191 80 E C 1.795 178.307 176.600 -0.147 0.000 0.987 80 E CA 1.497 57.812 56.400 -0.142 0.000 0.799 80 E CB -0.128 29.512 29.700 -0.100 0.000 0.752 80 E HN 0.463 nan 8.360 nan 0.000 0.449 81 D N 0.363 120.692 120.400 -0.117 0.000 2.104 81 D HA -0.131 4.491 4.640 -0.030 0.000 0.194 81 D C 2.082 178.337 176.300 -0.074 0.000 0.994 81 D CA 1.192 55.139 54.000 -0.088 0.000 0.830 81 D CB -0.347 40.421 40.800 -0.053 0.000 0.959 81 D HN -0.030 nan 8.370 nan 0.000 0.452 82 S N -0.097 115.554 115.700 -0.081 0.000 2.353 82 S HA -0.151 4.301 4.470 -0.030 0.000 0.222 82 S C 2.141 176.703 174.600 -0.062 0.000 1.035 82 S CA 1.603 59.764 58.200 -0.064 0.000 1.025 82 S CB -0.660 62.492 63.200 -0.080 0.000 0.902 82 S HN 0.308 nan 8.310 nan 0.000 0.440 83 T N 2.366 116.868 114.554 -0.086 0.000 2.720 83 T HA -0.082 4.250 4.350 -0.030 0.000 0.268 83 T C 1.830 176.492 174.700 -0.063 0.000 1.037 83 T CA 1.134 63.192 62.100 -0.070 0.000 1.144 83 T CB -0.244 68.581 68.868 -0.071 0.000 0.864 83 T HN 0.367 nan 8.240 nan 0.000 0.444 84 R N 0.523 120.971 120.500 -0.087 0.000 2.193 84 R HA -0.035 4.287 4.340 -0.030 0.000 0.229 84 R C 2.491 178.796 176.300 0.009 0.000 1.110 84 R CA 1.301 57.361 56.100 -0.067 0.000 0.988 84 R CB -0.427 29.782 30.300 -0.151 0.000 0.871 84 R HN 0.330 nan 8.270 nan 0.000 0.458 85 T N 1.098 115.660 114.554 0.013 0.000 2.852 85 T HA 0.048 4.380 4.350 -0.030 0.000 0.256 85 T C 1.841 176.615 174.700 0.123 0.000 1.038 85 T CA 0.698 62.838 62.100 0.067 0.000 1.141 85 T CB 0.017 68.911 68.868 0.043 0.000 0.869 85 T HN 0.089 nan 8.240 nan 0.000 0.439 86 L N 0.249 121.496 121.223 0.040 0.000 2.141 86 L HA 0.134 4.456 4.340 -0.030 0.000 0.209 86 L C 1.257 178.093 176.870 -0.058 0.000 1.094 86 L CA 1.108 55.937 54.840 -0.018 0.000 0.763 86 L CB -0.219 41.796 42.059 -0.072 0.000 0.908 86 L HN 0.184 nan 8.230 nan 0.000 0.437 87 L N -0.285 120.941 121.223 0.005 0.000 3.255 87 L HA 0.206 4.528 4.340 -0.030 0.000 0.293 87 L C 0.324 177.274 176.870 0.133 0.000 1.302 87 L CA -0.290 54.543 54.840 -0.011 0.000 0.977 87 L CB 0.385 42.362 42.059 -0.137 0.000 1.390 87 L HN 0.026 nan 8.230 nan 0.000 0.588 88 K N 0.981 121.550 120.400 0.282 0.000 2.484 88 K HA 0.218 4.520 4.320 -0.030 0.000 0.280 88 K C 1.181 177.894 176.600 0.189 0.000 1.013 88 K CA 1.364 57.762 56.287 0.184 0.000 1.029 88 K CB 0.465 33.025 32.500 0.101 0.000 0.902 88 K HN 0.325 nan 8.250 nan 0.000 0.481 89 G N 2.641 111.515 108.800 0.124 0.000 2.284 89 G HA2 -0.193 3.749 3.960 -0.030 0.000 0.216 89 G HA3 -0.193 3.749 3.960 -0.030 0.000 0.216 89 G C -0.251 174.718 174.900 0.116 0.000 1.009 89 G CA -0.135 45.031 45.100 0.110 0.000 0.625 89 G HN 0.658 nan 8.290 nan 0.000 0.501 90 E N 0.898 121.156 120.200 0.097 0.000 2.410 90 E HA 0.240 4.572 4.350 -0.030 0.000 0.255 90 E C 0.832 177.541 176.600 0.181 0.000 1.194 90 E CA -0.532 55.918 56.400 0.084 0.000 0.955 90 E CB 0.515 30.120 29.700 -0.159 0.000 0.988 90 E HN 0.506 nan 8.360 nan 0.000 0.461 91 R N 1.824 122.532 120.500 0.348 0.000 2.502 91 R HA -0.124 4.198 4.340 -0.030 0.000 0.292 91 R C 0.236 176.749 176.300 0.355 0.000 0.998 91 R CA 0.269 56.567 56.100 0.331 0.000 1.056 91 R CB -0.086 30.434 30.300 0.366 0.000 0.939 91 R HN 0.437 nan 8.270 nan 0.000 0.411 92 N N 3.525 122.365 118.700 0.233 0.000 2.725 92 N HA -0.271 4.451 4.740 -0.030 0.000 0.249 92 N C -0.940 174.650 175.510 0.133 0.000 1.103 92 N CA 1.343 54.525 53.050 0.220 0.000 0.707 92 N CB -1.152 37.413 38.487 0.131 0.000 1.043 92 N HN 0.900 nan 8.380 nan 0.000 0.553 93 N N -1.682 117.108 118.700 0.150 0.000 2.696 93 N HA -0.249 4.473 4.740 -0.030 0.000 0.249 93 N C 1.169 176.670 175.510 -0.015 0.000 1.090 93 N CA 2.048 55.136 53.050 0.064 0.000 0.716 93 N CB -1.358 37.145 38.487 0.027 0.000 1.020 93 N HN 1.008 nan 8.380 nan 0.000 0.548 94 G N -0.784 107.995 108.800 -0.036 0.000 2.307 94 G HA2 -0.272 3.670 3.960 -0.030 0.000 0.210 94 G HA3 -0.272 3.670 3.960 -0.030 0.000 0.210 94 G C 0.175 175.094 174.900 0.032 0.000 1.005 94 G CA 0.008 45.004 45.100 -0.173 0.000 0.634 94 G HN 0.375 nan 8.290 nan 0.000 0.496 95 I N 2.780 123.372 120.570 0.037 0.000 2.742 95 I HA 0.264 4.416 4.170 -0.030 0.000 0.287 95 I C 1.925 178.126 176.117 0.141 0.000 1.186 95 I CA 0.905 62.209 61.300 0.008 0.000 1.417 95 I CB 0.883 38.764 38.000 -0.199 0.000 1.377 95 I HN 0.202 nan 8.210 nan 0.000 0.556 96 G N 7.026 115.872 108.800 0.076 0.000 2.426 96 G HA2 0.129 4.071 3.960 -0.030 0.000 0.214 96 G HA3 0.129 4.071 3.960 -0.030 0.000 0.214 96 G C 0.191 175.271 174.900 0.300 0.000 1.156 96 G CA 0.379 45.574 45.100 0.158 0.000 0.802 96 G HN 0.678 nan 8.290 nan 0.000 0.534 97 F N -3.463 116.607 119.950 0.200 0.000 2.829 97 F HA 0.565 5.086 4.527 -0.010 0.000 0.319 97 F C -3.194 172.765 175.800 0.265 0.000 1.153 97 F CA -2.637 55.490 58.000 0.212 0.000 0.912 97 F CB 0.263 39.344 39.000 0.135 0.000 1.292 97 F HN -0.263 nan 8.300 nan 0.000 0.447 98 P HA 0.201 nan 4.420 nan 0.000 0.264 98 P C -0.567 176.833 177.300 0.166 0.000 1.179 98 P CA 0.410 63.537 63.100 0.045 0.000 0.763 98 P CB 0.471 31.819 31.700 -0.586 0.000 0.806 99 A N 3.716 126.581 122.820 0.075 0.000 2.444 99 A HA 0.459 4.761 4.320 -0.030 0.000 0.273 99 A C 0.973 178.657 177.584 0.167 0.000 1.136 99 A CA 0.214 52.312 52.037 0.102 0.000 0.799 99 A CB -0.536 18.439 19.000 -0.042 0.000 1.081 99 A HN 0.599 nan 8.150 nan 0.000 0.509 100 G N 2.694 111.660 108.800 0.277 0.000 2.355 100 G HA2 0.495 4.437 3.960 -0.030 0.000 0.276 100 G HA3 0.495 4.437 3.960 -0.030 0.000 0.276 100 G C 0.058 175.050 174.900 0.153 0.000 1.198 100 G CA -0.472 44.798 45.100 0.282 0.000 0.876 100 G HN 0.566 nan 8.290 nan 0.000 0.478 101 M N 2.547 122.256 119.600 0.182 0.000 3.157 101 M HA 0.226 4.688 4.480 -0.030 0.000 0.213 101 M C 0.201 176.583 176.300 0.137 0.000 1.177 101 M CA -0.629 54.749 55.300 0.131 0.000 1.109 101 M CB 0.324 33.022 32.600 0.162 0.000 1.262 101 M HN 0.247 nan 8.290 nan 0.000 0.570 102 S N 2.287 118.025 115.700 0.064 0.000 2.411 102 S HA 0.455 4.907 4.470 -0.030 0.000 0.304 102 S C -0.003 174.560 174.600 -0.061 0.000 1.098 102 S CA -0.322 57.887 58.200 0.015 0.000 1.068 102 S CB 0.448 63.666 63.200 0.030 0.000 1.032 102 S HN 0.598 nan 8.310 nan 0.000 0.511 103 M N 4.585 124.113 119.600 -0.119 0.000 2.318 103 M HA 0.297 4.759 4.480 -0.030 0.000 0.347 103 M C 0.678 176.904 176.300 -0.124 0.000 1.175 103 M CA 0.123 55.350 55.300 -0.123 0.000 1.075 103 M CB 0.407 32.918 32.600 -0.149 0.000 1.614 103 M HN 0.663 nan 8.290 nan 0.000 0.456 104 N N 0.483 119.123 118.700 -0.098 0.000 1.758 104 N HA -0.301 4.420 4.740 -0.030 0.000 0.152 104 N C 0.877 176.326 175.510 -0.101 0.000 0.558 104 N CA 2.388 55.380 53.050 -0.096 0.000 1.229 104 N CB -1.448 36.980 38.487 -0.098 0.000 1.337 104 N HN 0.851 nan 8.380 nan 0.000 0.432 105 S N -0.148 115.484 115.700 -0.113 0.000 2.496 105 S HA 0.100 4.552 4.470 -0.030 0.000 0.224 105 S C 1.134 175.665 174.600 -0.115 0.000 0.996 105 S CA 0.615 58.747 58.200 -0.113 0.000 0.927 105 S CB -0.288 62.842 63.200 -0.116 0.000 0.774 105 S HN 0.714 nan 8.310 nan 0.000 0.524 106 C N 2.289 121.514 119.300 -0.125 0.000 2.576 106 C HA 0.781 5.223 4.460 -0.030 0.000 0.401 106 C C 1.742 176.671 174.990 -0.103 0.000 1.314 106 C CA -0.088 58.854 59.018 -0.127 0.000 1.855 106 C CB -0.273 27.368 27.740 -0.166 0.000 2.537 106 C HN 0.617 nan 8.230 nan 0.000 0.578 107 A N 4.895 127.632 122.820 -0.139 0.000 1.871 107 A HA 0.633 4.935 4.320 -0.030 0.000 0.211 107 A C 1.044 178.568 177.584 -0.099 0.000 1.207 107 A CA 1.084 53.026 52.037 -0.158 0.000 0.620 107 A CB -0.347 18.407 19.000 -0.411 0.000 0.860 107 A HN 1.743 nan 8.150 nan 0.000 0.450 108 A N -3.361 119.328 122.820 -0.218 0.000 2.609 108 A HA 0.601 4.903 4.320 -0.030 0.000 0.291 108 A C -0.074 177.382 177.584 -0.213 0.000 1.096 108 A CA 0.134 52.024 52.037 -0.245 0.000 0.684 108 A CB -0.020 18.661 19.000 -0.533 0.000 1.282 108 A HN 0.806 nan 8.150 nan 0.000 0.412 109 H N -2.236 116.706 119.070 -0.215 0.000 2.941 109 H HA -0.202 4.290 4.556 -0.107 0.000 0.279 109 H C -0.902 174.237 175.328 -0.315 0.000 1.247 109 H CA 1.132 56.830 56.048 -0.583 0.000 1.129 109 H CB -1.500 27.963 29.762 -0.498 0.000 1.313 109 H HN 0.684 nan 8.280 nan 0.000 0.384 110 Y N 0.847 121.138 120.300 -0.015 0.000 2.341 110 Y HA 0.545 5.072 4.550 -0.040 0.000 0.337 110 Y C 0.183 176.203 175.900 0.200 0.000 1.014 110 Y CA 0.169 58.320 58.100 0.084 0.000 1.111 110 Y CB 1.975 40.451 38.460 0.025 0.000 1.194 110 Y HN 0.201 nan 8.280 nan 0.000 0.462 111 T N 3.807 118.165 114.554 -0.327 0.000 2.762 111 T HA 0.462 4.794 4.350 -0.030 0.000 0.301 111 T C -1.631 172.828 174.700 -0.402 0.000 1.299 111 T CA -0.619 61.362 62.100 -0.198 0.000 1.005 111 T CB 0.661 69.508 68.868 -0.034 0.000 1.377 111 T HN 0.387 nan 8.240 nan 0.000 0.504 112 V N 3.794 123.605 119.914 -0.172 0.000 2.572 112 V HA 0.416 4.518 4.120 -0.030 0.000 0.291 112 V C 0.476 176.493 176.094 -0.127 0.000 1.039 112 V CA -0.614 61.613 62.300 -0.122 0.000 1.055 112 V CB 0.600 32.404 31.823 -0.031 0.000 0.969 112 V HN 0.684 nan 8.190 nan 0.000 0.482 113 N N 4.151 122.790 118.700 -0.101 0.000 2.443 113 N HA 0.536 5.258 4.740 -0.030 0.000 0.293 113 N C -2.685 172.812 175.510 -0.021 0.000 1.159 113 N CA -1.916 51.100 53.050 -0.056 0.000 0.904 113 N CB 1.606 40.070 38.487 -0.040 0.000 1.214 113 N HN 0.359 nan 8.380 nan 0.000 0.513 114 P HA 0.149 nan 4.420 nan 0.000 0.269 114 P C 0.659 177.963 177.300 0.007 0.000 1.209 114 P CA 0.488 63.590 63.100 0.003 0.000 0.776 114 P CB 0.471 32.176 31.700 0.008 0.000 0.876 115 G N 0.819 109.624 108.800 0.009 0.000 2.304 115 G HA2 -0.275 3.667 3.960 -0.030 0.000 0.252 115 G HA3 -0.275 3.667 3.960 -0.030 0.000 0.252 115 G C 0.207 175.117 174.900 0.016 0.000 1.014 115 G CA -0.058 45.049 45.100 0.012 0.000 0.619 115 G HN 0.569 nan 8.290 nan 0.000 0.525 116 E N 1.022 121.233 120.200 0.017 0.000 2.390 116 E HA 0.443 4.775 4.350 -0.030 0.000 0.261 116 E C 0.729 177.347 176.600 0.029 0.000 1.076 116 E CA 0.082 56.499 56.400 0.028 0.000 0.905 116 E CB 0.370 30.088 29.700 0.032 0.000 0.984 116 E HN 0.594 nan 8.360 nan 0.000 0.427 117 Q N 1.091 120.912 119.800 0.035 0.000 2.194 117 Q HA 0.222 4.544 4.340 -0.030 0.000 0.245 117 Q C -0.786 175.237 176.000 0.038 0.000 0.993 117 Q CA -0.998 54.824 55.803 0.031 0.000 0.930 117 Q CB 0.875 29.629 28.738 0.026 0.000 1.238 117 Q HN 0.441 nan 8.270 nan 0.000 0.486 118 D N 1.052 121.471 120.400 0.032 0.000 2.424 118 D HA 0.131 4.753 4.640 -0.030 0.000 0.244 118 D C -0.449 175.875 176.300 0.039 0.000 1.134 118 D CA 0.496 54.517 54.000 0.034 0.000 0.881 118 D CB 0.693 41.508 40.800 0.025 0.000 1.191 118 D HN 0.227 nan 8.370 nan 0.000 0.445 119 I N 2.734 123.333 120.570 0.048 0.000 2.355 119 I HA 0.171 4.323 4.170 -0.030 0.000 0.288 119 I C 0.059 176.199 176.117 0.037 0.000 0.999 119 I CA -0.705 60.621 61.300 0.044 0.000 1.163 119 I CB 1.387 39.425 38.000 0.063 0.000 1.316 119 I HN -0.048 nan 8.210 nan 0.000 0.454 120 V N 6.966 126.896 119.914 0.027 0.000 2.394 120 V HA 0.289 4.391 4.120 -0.030 0.000 0.282 120 V C 0.082 176.196 176.094 0.033 0.000 1.031 120 V CA -0.810 61.506 62.300 0.027 0.000 0.881 120 V CB 2.099 33.932 31.823 0.017 0.000 0.982 120 V HN 0.491 nan 8.190 nan 0.000 0.451 121 L N 7.544 128.797 121.223 0.050 0.000 2.361 121 L HA 0.373 4.694 4.340 -0.030 0.000 0.278 121 L C 0.257 177.173 176.870 0.077 0.000 1.113 121 L CA 0.419 55.308 54.840 0.082 0.000 0.849 121 L CB 0.040 42.179 42.059 0.134 0.000 1.155 121 L HN 0.523 nan 8.230 nan 0.000 0.452 122 K N 3.630 124.077 120.400 0.079 0.000 2.139 122 K HA 0.257 4.559 4.320 -0.030 0.000 0.243 122 K C 0.684 177.352 176.600 0.113 0.000 0.983 122 K CA -0.662 55.659 56.287 0.057 0.000 0.890 122 K CB 0.891 33.413 32.500 0.036 0.000 1.090 122 K HN 0.572 nan 8.250 nan 0.000 0.445 123 E N 1.132 121.368 120.200 0.061 0.000 2.082 123 E HA -0.277 4.055 4.350 -0.030 0.000 0.215 123 E C 0.564 177.300 176.600 0.225 0.000 1.048 123 E CA 2.541 59.008 56.400 0.112 0.000 0.869 123 E CB -0.043 29.683 29.700 0.044 0.000 0.773 123 E HN 0.697 nan 8.360 nan 0.000 0.466 124 D N 0.145 120.621 120.400 0.127 0.000 2.319 124 D HA -0.001 4.621 4.640 -0.030 0.000 0.230 124 D C -0.409 175.934 176.300 0.072 0.000 1.094 124 D CA 0.009 54.069 54.000 0.101 0.000 0.856 124 D CB -0.085 40.752 40.800 0.062 0.000 0.915 124 D HN -0.023 nan 8.370 nan 0.000 0.517 125 D N 0.281 120.738 120.400 0.094 0.000 2.399 125 D HA 0.124 4.746 4.640 -0.030 0.000 0.241 125 D C -0.182 176.117 176.300 -0.001 0.000 1.133 125 D CA -0.089 53.937 54.000 0.044 0.000 0.890 125 D CB 1.573 42.413 40.800 0.066 0.000 1.201 125 D HN -0.104 nan 8.370 nan 0.000 0.432 126 V N 3.055 122.943 119.914 -0.044 0.000 2.378 126 V HA 0.281 4.383 4.120 -0.030 0.000 0.288 126 V C -0.292 175.745 176.094 -0.095 0.000 1.016 126 V CA -0.854 61.396 62.300 -0.084 0.000 0.840 126 V CB 1.513 33.291 31.823 -0.075 0.000 0.994 126 V HN 0.276 nan 8.190 nan 0.000 0.431 127 L N 5.817 126.966 121.223 -0.124 0.000 2.325 127 L HA 0.563 4.885 4.340 -0.030 0.000 0.281 127 L C -0.110 176.648 176.870 -0.186 0.000 1.004 127 L CA -0.180 54.587 54.840 -0.121 0.000 0.823 127 L CB 1.375 43.381 42.059 -0.089 0.000 1.236 127 L HN 0.525 nan 8.230 nan 0.000 0.415 128 K N 6.778 127.072 120.400 -0.176 0.000 2.266 128 K HA 0.437 4.739 4.320 -0.030 0.000 0.274 128 K C -0.812 175.626 176.600 -0.270 0.000 1.090 128 K CA -0.173 55.962 56.287 -0.254 0.000 0.925 128 K CB 0.698 33.103 32.500 -0.159 0.000 1.225 128 K HN 0.567 nan 8.250 nan 0.000 0.458 129 I N 2.533 122.802 120.570 -0.501 0.000 2.371 129 I HA 0.081 4.233 4.170 -0.030 0.000 0.290 129 I C -0.197 175.727 176.117 -0.322 0.000 1.028 129 I CA -0.068 60.953 61.300 -0.466 0.000 1.345 129 I CB 0.797 38.333 38.000 -0.774 0.000 1.407 129 I HN 0.498 nan 8.210 nan 0.000 0.501 130 D N 7.971 128.383 120.400 0.020 0.000 2.602 130 D HA 0.436 5.058 4.640 -0.030 0.000 0.245 130 D C -1.321 175.223 176.300 0.406 0.000 1.325 130 D CA -0.222 53.887 54.000 0.182 0.000 0.952 130 D CB 1.115 42.026 40.800 0.186 0.000 1.317 130 D HN 0.245 nan 8.370 nan 0.000 0.577 131 F N 0.862 120.900 119.950 0.147 0.000 2.662 131 F HA 0.893 5.400 4.527 -0.033 0.000 0.312 131 F C -0.598 175.055 175.800 -0.245 0.000 1.113 131 F CA -1.007 56.884 58.000 -0.181 0.000 0.951 131 F CB 1.380 40.269 39.000 -0.186 0.000 1.344 131 F HN 0.250 nan 8.300 nan 0.000 0.462 132 G N 0.071 108.399 108.800 -0.787 0.000 2.524 132 G HA2 0.627 4.569 3.960 -0.030 0.000 0.310 132 G HA3 0.627 4.569 3.960 -0.030 0.000 0.310 132 G C -1.598 173.234 174.900 -0.114 0.000 1.279 132 G CA -0.727 44.102 45.100 -0.451 0.000 0.974 132 G HN 1.032 nan 8.290 nan 0.000 0.484 133 T N -1.334 113.233 114.554 0.021 0.000 2.907 133 T HA 0.760 5.092 4.350 -0.030 0.000 0.292 133 T C -0.605 174.117 174.700 0.038 0.000 1.043 133 T CA -0.850 61.271 62.100 0.035 0.000 1.003 133 T CB 1.859 70.743 68.868 0.026 0.000 1.084 133 T HN 1.111 nan 8.240 nan 0.000 0.483 134 H N -1.081 117.939 119.070 -0.083 0.000 2.851 134 H HA 0.785 5.324 4.556 -0.029 0.000 0.372 134 H C -1.284 173.958 175.328 -0.143 0.000 1.158 134 H CA -0.864 55.098 56.048 -0.144 0.000 1.159 134 H CB 1.909 31.575 29.762 -0.160 0.000 1.757 134 H HN 0.661 nan 8.280 nan 0.000 0.546 135 S N 1.917 117.459 115.700 -0.264 0.000 2.552 135 S HA 0.275 4.726 4.470 -0.030 0.000 0.314 135 S C -0.516 174.018 174.600 -0.110 0.000 1.099 135 S CA -0.138 57.905 58.200 -0.260 0.000 1.070 135 S CB 0.316 63.388 63.200 -0.213 0.000 0.998 135 S HN 0.999 nan 8.310 nan 0.000 0.474 136 D N 3.581 123.972 120.400 -0.014 0.000 2.737 136 D HA -0.178 4.444 4.640 -0.030 0.000 0.233 136 D C 0.980 177.137 176.300 -0.239 0.000 1.155 136 D CA 2.443 56.479 54.000 0.060 0.000 0.667 136 D CB -1.252 39.569 40.800 0.036 0.000 1.060 136 D HN 1.360 nan 8.370 nan 0.000 0.427 137 G N -0.696 107.827 108.800 -0.461 0.000 2.195 137 G HA2 -0.363 3.579 3.960 -0.030 0.000 0.246 137 G HA3 -0.363 3.579 3.960 -0.030 0.000 0.246 137 G C 0.365 174.818 174.900 -0.743 0.000 0.984 137 G CA 0.206 44.278 45.100 -1.715 0.000 0.633 137 G HN 0.512 nan 8.290 nan 0.000 0.525 138 R N 0.903 121.175 120.500 -0.380 0.000 2.272 138 R HA 0.574 4.896 4.340 -0.030 0.000 0.334 138 R C 0.633 176.747 176.300 -0.311 0.000 1.117 138 R CA -0.134 55.737 56.100 -0.383 0.000 0.966 138 R CB -0.051 30.032 30.300 -0.362 0.000 1.049 138 R HN 0.446 nan 8.270 nan 0.000 0.477 139 I N 3.614 124.008 120.570 -0.294 0.000 2.342 139 I HA 0.259 4.411 4.170 -0.030 0.000 0.291 139 I C 0.098 176.125 176.117 -0.151 0.000 1.010 139 I CA -0.466 60.762 61.300 -0.121 0.000 1.308 139 I CB 1.048 39.053 38.000 0.008 0.000 1.400 139 I HN 0.174 nan 8.210 nan 0.000 0.488 140 M N 5.280 124.817 119.600 -0.105 0.000 2.113 140 M HA 0.244 4.706 4.480 -0.030 0.000 0.352 140 M C -0.603 175.658 176.300 -0.064 0.000 1.170 140 M CA -0.332 54.893 55.300 -0.124 0.000 1.053 140 M CB 0.693 33.189 32.600 -0.172 0.000 1.601 140 M HN 0.412 nan 8.290 nan 0.000 0.459 141 D N 2.304 122.697 120.400 -0.012 0.000 2.441 141 D HA 0.422 5.044 4.640 -0.030 0.000 0.231 141 D C -1.170 175.107 176.300 -0.039 0.000 1.073 141 D CA 0.172 54.251 54.000 0.132 0.000 0.850 141 D CB 0.976 41.916 40.800 0.234 0.000 1.062 141 D HN 0.530 nan 8.370 nan 0.000 0.524 142 S N 2.121 117.690 115.700 -0.219 0.000 2.599 142 S HA 0.942 5.394 4.470 -0.030 0.000 0.287 142 S C -1.461 173.155 174.600 0.027 0.000 1.105 142 S CA -0.406 57.660 58.200 -0.225 0.000 0.899 142 S CB 1.310 64.140 63.200 -0.616 0.000 1.100 142 S HN 0.604 nan 8.310 nan 0.000 0.482 143 A N 2.093 124.940 122.820 0.044 0.000 2.594 143 A HA 0.907 5.209 4.320 -0.030 0.000 0.295 143 A C -1.405 175.942 177.584 -0.395 0.000 1.071 143 A CA -0.689 51.278 52.037 -0.116 0.000 0.685 143 A CB 0.952 19.843 19.000 -0.182 0.000 1.285 143 A HN 1.540 nan 8.150 nan 0.000 0.405 144 F N -1.544 117.995 119.950 -0.685 0.000 2.741 144 F HA 0.854 5.367 4.527 -0.025 0.000 0.313 144 F C -0.710 174.524 175.800 -0.943 0.000 1.153 144 F CA -0.723 56.468 58.000 -1.347 0.000 0.931 144 F CB 1.232 39.460 39.000 -1.287 0.000 1.335 144 F HN 0.423 nan 8.300 nan 0.000 0.460 145 T N 1.850 115.919 114.554 -0.808 0.000 2.824 145 T HA 0.618 4.950 4.350 -0.030 0.000 0.282 145 T C -1.057 173.586 174.700 -0.095 0.000 0.993 145 T CA -0.617 61.228 62.100 -0.425 0.000 0.967 145 T CB 1.767 70.408 68.868 -0.378 0.000 0.960 145 T HN 0.605 nan 8.240 nan 0.000 0.441 146 V N 2.765 122.609 119.914 -0.117 0.000 2.439 146 V HA 0.839 4.940 4.120 -0.030 0.000 0.282 146 V C 0.169 176.059 176.094 -0.340 0.000 1.039 146 V CA -0.305 61.892 62.300 -0.171 0.000 0.913 146 V CB 1.016 32.744 31.823 -0.158 0.000 0.983 146 V HN 1.136 nan 8.190 nan 0.000 0.460 147 A N 3.549 126.083 122.820 -0.478 0.000 2.606 147 A HA 0.852 5.154 4.320 -0.030 0.000 0.293 147 A C -0.779 176.444 177.584 -0.601 0.000 1.082 147 A CA -0.315 51.431 52.037 -0.485 0.000 0.685 147 A CB 1.280 20.177 19.000 -0.172 0.000 1.284 147 A HN 0.565 nan 8.150 nan 0.000 0.408 148 F N 0.116 120.088 119.950 0.037 0.000 2.747 148 F HA 0.302 4.811 4.527 -0.029 0.000 0.305 148 F C 0.990 176.810 175.800 0.033 0.000 1.065 148 F CA 0.146 58.167 58.000 0.035 0.000 1.230 148 F CB 0.307 39.324 39.000 0.029 0.000 1.027 148 F HN 0.370 nan 8.300 nan 0.000 0.607 149 K N 1.779 122.286 120.400 0.178 0.000 2.298 149 K HA 0.043 4.345 4.320 -0.030 0.000 0.280 149 K C 0.930 177.583 176.600 0.088 0.000 1.032 149 K CA -0.214 56.146 56.287 0.121 0.000 0.958 149 K CB 0.970 33.528 32.500 0.097 0.000 0.978 149 K HN 0.010 nan 8.250 nan 0.000 0.472 150 E N 1.925 122.173 120.200 0.080 0.000 2.106 150 E HA -0.191 4.141 4.350 -0.030 0.000 0.192 150 E C 1.384 178.022 176.600 0.063 0.000 0.984 150 E CA 1.064 57.504 56.400 0.067 0.000 0.806 150 E CB -0.047 29.689 29.700 0.060 0.000 0.750 150 E HN 0.650 nan 8.360 nan 0.000 0.458 151 N N 1.012 119.751 118.700 0.065 0.000 2.443 151 N HA -0.168 4.553 4.740 -0.030 0.000 0.184 151 N C 1.754 177.308 175.510 0.074 0.000 1.037 151 N CA 0.691 53.782 53.050 0.069 0.000 0.896 151 N CB -0.395 38.135 38.487 0.071 0.000 0.959 151 N HN 0.238 nan 8.380 nan 0.000 0.442 152 L N 0.180 121.442 121.223 0.065 0.000 2.558 152 L HA 0.106 4.428 4.340 -0.030 0.000 0.225 152 L C 2.437 179.341 176.870 0.056 0.000 1.128 152 L CA 0.165 55.039 54.840 0.057 0.000 0.868 152 L CB -0.262 41.818 42.059 0.036 0.000 1.006 152 L HN 0.158 nan 8.230 nan 0.000 0.454 153 E N 1.117 121.352 120.200 0.059 0.000 2.086 153 E HA -0.243 4.089 4.350 -0.030 0.000 0.200 153 E C -0.658 175.982 176.600 0.067 0.000 1.012 153 E CA 1.681 58.116 56.400 0.058 0.000 0.812 153 E CB -0.461 29.273 29.700 0.058 0.000 0.743 153 E HN 0.289 nan 8.360 nan 0.000 0.453 154 P HA -0.189 nan 4.420 nan 0.000 0.216 154 P C 1.453 178.803 177.300 0.083 0.000 1.153 154 P CA 1.022 64.220 63.100 0.164 0.000 0.858 154 P CB -0.082 31.736 31.700 0.197 0.000 0.789 155 L N -1.785 119.474 121.223 0.060 0.000 2.141 155 L HA -0.114 4.208 4.340 -0.030 0.000 0.209 155 L C 1.934 178.792 176.870 -0.020 0.000 1.094 155 L CA 1.799 56.650 54.840 0.018 0.000 0.763 155 L CB -1.120 40.957 42.059 0.030 0.000 0.908 155 L HN -0.154 nan 8.230 nan 0.000 0.437 156 L N -1.664 119.566 121.223 0.010 0.000 2.131 156 L HA -0.050 4.272 4.340 -0.030 0.000 0.206 156 L C 2.395 179.236 176.870 -0.048 0.000 1.087 156 L CA 1.066 55.944 54.840 0.063 0.000 0.767 156 L CB -0.767 41.364 42.059 0.120 0.000 0.917 156 L HN 0.034 nan 8.230 nan 0.000 0.441 157 V N -0.266 119.582 119.914 -0.111 0.000 2.407 157 V HA -0.291 3.811 4.120 -0.030 0.000 0.248 157 V C 2.697 178.491 176.094 -0.499 0.000 1.055 157 V CA 1.555 63.731 62.300 -0.207 0.000 1.049 157 V CB -1.176 30.635 31.823 -0.020 0.000 0.662 157 V HN 0.476 nan 8.190 nan 0.000 0.455 158 A N 0.232 122.603 122.820 -0.749 0.000 1.865 158 A HA -0.174 4.128 4.320 -0.030 0.000 0.217 158 A C 2.448 179.769 177.584 -0.439 0.000 1.191 158 A CA 2.363 53.782 52.037 -1.030 0.000 0.623 158 A CB -0.909 17.695 19.000 -0.661 0.000 0.826 158 A HN 0.576 nan 8.150 nan 0.000 0.444 159 A N -0.951 121.738 122.820 -0.218 0.000 1.902 159 A HA -0.147 4.155 4.320 -0.030 0.000 0.217 159 A C 2.291 179.820 177.584 -0.092 0.000 1.181 159 A CA 1.569 53.562 52.037 -0.074 0.000 0.623 159 A CB -0.534 18.498 19.000 0.053 0.000 0.818 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 R N -0.182 120.174 120.500 -0.241 0.000 2.094 160 R HA -0.145 4.177 4.340 -0.030 0.000 0.239 160 R C 1.717 177.871 176.300 -0.243 0.000 1.137 160 R CA 1.863 57.675 56.100 -0.480 0.000 0.943 160 R CB -0.364 29.533 30.300 -0.672 0.000 0.850 160 R HN 0.515 nan 8.270 nan 0.000 0.433 161 E N -0.966 119.107 120.200 -0.211 0.000 2.285 161 E HA -0.035 4.297 4.350 -0.030 0.000 0.194 161 E C 1.824 178.383 176.600 -0.068 0.000 0.997 161 E CA 0.830 57.166 56.400 -0.107 0.000 0.845 161 E CB -0.257 29.420 29.700 -0.039 0.000 0.782 161 E HN 0.513 nan 8.360 nan 0.000 0.491 162 G N 0.822 109.565 108.800 -0.095 0.000 2.421 162 G HA2 -0.246 3.696 3.960 -0.030 0.000 0.216 162 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.216 162 G C 1.696 176.586 174.900 -0.017 0.000 1.171 162 G CA 1.349 46.424 45.100 -0.040 0.000 0.775 162 G HN 0.237 nan 8.290 nan 0.000 0.543 163 T N 0.767 115.311 114.554 -0.017 0.000 2.942 163 T HA 0.007 4.339 4.350 -0.030 0.000 0.265 163 T C 2.265 176.977 174.700 0.019 0.000 1.062 163 T CA 1.137 63.247 62.100 0.018 0.000 1.139 163 T CB -0.037 68.863 68.868 0.053 0.000 0.883 163 T HN 0.200 nan 8.240 nan 0.000 0.468 164 E N 1.252 121.450 120.200 -0.003 0.000 2.072 164 E HA -0.071 4.261 4.350 -0.030 0.000 0.191 164 E C 2.425 179.002 176.600 -0.037 0.000 0.985 164 E CA 1.134 57.523 56.400 -0.018 0.000 0.801 164 E CB -0.828 28.853 29.700 -0.032 0.000 0.750 164 E HN 0.415 nan 8.360 nan 0.000 0.452 165 T N 0.648 115.186 114.554 -0.026 0.000 2.803 165 T HA -0.113 4.218 4.350 -0.030 0.000 0.269 165 T C 1.847 176.530 174.700 -0.029 0.000 1.052 165 T CA 1.382 63.468 62.100 -0.024 0.000 1.136 165 T CB -0.472 68.394 68.868 -0.004 0.000 0.864 165 T HN 0.386 nan 8.240 nan 0.000 0.467 166 G N 1.464 110.254 108.800 -0.017 0.000 2.414 166 G HA2 -0.122 3.820 3.960 -0.030 0.000 0.215 166 G HA3 -0.122 3.820 3.960 -0.030 0.000 0.215 166 G C 1.499 176.374 174.900 -0.042 0.000 1.188 166 G CA 0.498 45.587 45.100 -0.017 0.000 0.783 166 G HN 0.501 nan 8.290 nan 0.000 0.537 167 I N 0.438 120.986 120.570 -0.037 0.000 2.248 167 I HA -0.203 3.949 4.170 -0.030 0.000 0.248 167 I C 2.812 178.857 176.117 -0.121 0.000 1.107 167 I CA 1.257 62.517 61.300 -0.067 0.000 1.373 167 I CB -0.133 37.832 38.000 -0.058 0.000 1.055 167 I HN 0.110 nan 8.210 nan 0.000 0.418 168 K N 0.276 120.602 120.400 -0.122 0.000 2.025 168 K HA -0.090 4.212 4.320 -0.030 0.000 0.207 168 K C 2.332 178.868 176.600 -0.107 0.000 1.049 168 K CA 1.592 57.795 56.287 -0.141 0.000 0.933 168 K CB -0.128 32.302 32.500 -0.116 0.000 0.714 168 K HN 0.158 nan 8.250 nan 0.000 0.438 169 S N 1.093 116.744 115.700 -0.081 0.000 2.423 169 S HA -0.068 4.384 4.470 -0.030 0.000 0.231 169 S C 0.594 175.138 174.600 -0.094 0.000 1.014 169 S CA 0.096 58.253 58.200 -0.072 0.000 0.965 169 S CB -0.113 63.056 63.200 -0.052 0.000 0.785 169 S HN 0.163 nan 8.310 nan 0.000 0.495 170 L N 1.961 123.114 121.223 -0.116 0.000 2.584 170 L HA 0.419 4.741 4.340 -0.030 0.000 0.272 170 L C 0.331 177.105 176.870 -0.159 0.000 1.195 170 L CA 0.686 55.424 54.840 -0.170 0.000 0.920 170 L CB -0.205 41.739 42.059 -0.191 0.000 1.173 170 L HN 0.105 nan 8.230 nan 0.000 0.489 171 G N 3.500 112.196 108.800 -0.173 0.000 2.698 171 G HA2 0.479 4.421 3.960 -0.030 0.000 0.293 171 G HA3 0.479 4.421 3.960 -0.030 0.000 0.293 171 G C -1.542 173.275 174.900 -0.139 0.000 1.437 171 G CA -0.769 44.253 45.100 -0.131 0.000 0.852 171 G HN 0.443 nan 8.290 nan 0.000 0.499 172 V N 0.715 120.565 119.914 -0.107 0.000 2.585 172 V HA 0.208 4.310 4.120 -0.030 0.000 0.296 172 V C 1.198 177.248 176.094 -0.073 0.000 1.035 172 V CA 1.625 63.870 62.300 -0.093 0.000 1.084 172 V CB 0.911 32.690 31.823 -0.074 0.000 0.953 172 V HN 1.099 nan 8.190 nan 0.000 0.483 173 D N 1.587 121.948 120.400 -0.065 0.000 3.046 173 D HA -0.159 4.463 4.640 -0.030 0.000 0.210 173 D C -0.038 176.232 176.300 -0.050 0.000 1.124 173 D CA 0.900 54.872 54.000 -0.047 0.000 0.986 173 D CB -0.452 40.326 40.800 -0.037 0.000 1.118 173 D HN 0.379 nan 8.370 nan 0.000 0.416 174 V N 0.949 120.821 119.914 -0.070 0.000 2.583 174 V HA 0.221 4.323 4.120 -0.030 0.000 0.287 174 V C 1.093 177.150 176.094 -0.061 0.000 1.051 174 V CA 0.025 62.286 62.300 -0.066 0.000 1.010 174 V CB 1.453 33.225 31.823 -0.084 0.000 0.988 174 V HN 0.069 nan 8.190 nan 0.000 0.478 175 R N 2.826 123.300 120.500 -0.042 0.000 2.442 175 R HA 0.160 4.482 4.340 -0.030 0.000 0.291 175 R C 1.034 177.314 176.300 -0.034 0.000 1.069 175 R CA -0.329 55.752 56.100 -0.032 0.000 1.022 175 R CB 0.980 31.268 30.300 -0.021 0.000 0.976 175 R HN 0.596 nan 8.270 nan 0.000 0.443 176 V N 3.568 123.465 119.914 -0.028 0.000 2.332 176 V HA -0.279 3.823 4.120 -0.030 0.000 0.248 176 V C 2.198 178.288 176.094 -0.008 0.000 1.055 176 V CA 2.323 64.609 62.300 -0.023 0.000 1.038 176 V CB -0.229 31.588 31.823 -0.011 0.000 0.651 176 V HN 1.078 nan 8.190 nan 0.000 0.450 177 C N -1.134 118.163 119.300 -0.004 0.000 2.472 177 C HA -0.001 4.441 4.460 -0.030 0.000 0.278 177 C C 2.061 177.054 174.990 0.005 0.000 1.447 177 C CA 0.389 59.411 59.018 0.007 0.000 1.773 177 C CB -1.298 26.446 27.740 0.006 0.000 1.793 177 C HN 0.556 nan 8.230 nan 0.000 0.544 178 D N 1.524 121.921 120.400 -0.006 0.000 2.194 178 D HA 0.074 4.696 4.640 -0.030 0.000 0.204 178 D C 2.059 178.354 176.300 -0.008 0.000 0.964 178 D CA 0.905 54.901 54.000 -0.007 0.000 0.846 178 D CB -0.260 40.531 40.800 -0.015 0.000 0.962 178 D HN 0.551 nan 8.370 nan 0.000 0.490 179 I N 0.976 121.538 120.570 -0.013 0.000 2.179 179 I HA -0.157 3.995 4.170 -0.030 0.000 0.242 179 I C 2.551 178.674 176.117 0.010 0.000 1.088 179 I CA 1.360 62.652 61.300 -0.012 0.000 1.357 179 I CB -0.507 37.479 38.000 -0.024 0.000 1.051 179 I HN 0.011 nan 8.210 nan 0.000 0.409 180 G N 0.507 109.321 108.800 0.024 0.000 2.440 180 G HA2 -0.270 3.672 3.960 -0.030 0.000 0.218 180 G HA3 -0.270 3.672 3.960 -0.030 0.000 0.218 180 G C 1.833 176.753 174.900 0.034 0.000 1.154 180 G CA 0.495 45.620 45.100 0.042 0.000 0.767 180 G HN 0.226 nan 8.290 nan 0.000 0.552 181 R N 0.261 120.775 120.500 0.024 0.000 2.081 181 R HA -0.094 4.228 4.340 -0.030 0.000 0.235 181 R C 2.085 178.398 176.300 0.021 0.000 1.131 181 R CA 1.710 57.823 56.100 0.022 0.000 0.960 181 R CB -0.297 30.011 30.300 0.014 0.000 0.856 181 R HN 0.239 nan 8.270 nan 0.000 0.436 182 D N 0.388 120.797 120.400 0.015 0.000 2.097 182 D HA -0.132 4.490 4.640 -0.030 0.000 0.197 182 D C 1.959 178.272 176.300 0.022 0.000 0.984 182 D CA 1.070 55.078 54.000 0.013 0.000 0.826 182 D CB -0.216 40.584 40.800 0.001 0.000 0.973 182 D HN 0.263 nan 8.370 nan 0.000 0.460 183 I N 0.908 121.492 120.570 0.024 0.000 2.163 183 I HA -0.299 3.853 4.170 -0.030 0.000 0.243 183 I C 2.097 178.240 176.117 0.043 0.000 1.085 183 I CA 1.122 62.441 61.300 0.031 0.000 1.347 183 I CB -0.218 37.804 38.000 0.036 0.000 1.044 183 I HN -0.015 nan 8.210 nan 0.000 0.408 184 N N 0.908 119.635 118.700 0.045 0.000 2.309 184 N HA -0.256 4.466 4.740 -0.030 0.000 0.182 184 N C 1.767 177.311 175.510 0.056 0.000 1.018 184 N CA 1.316 54.397 53.050 0.051 0.000 0.876 184 N CB -0.069 38.446 38.487 0.046 0.000 0.972 184 N HN 0.353 nan 8.380 nan 0.000 0.434 185 E N -0.528 119.701 120.200 0.049 0.000 2.106 185 E HA -0.114 4.218 4.350 -0.030 0.000 0.192 185 E C 1.581 178.226 176.600 0.075 0.000 0.984 185 E CA 0.998 57.428 56.400 0.050 0.000 0.806 185 E CB 0.035 29.756 29.700 0.035 0.000 0.750 185 E HN 0.210 nan 8.360 nan 0.000 0.458 186 V N 1.017 120.983 119.914 0.088 0.000 2.358 186 V HA -0.222 3.880 4.120 -0.030 0.000 0.246 186 V C 2.297 178.538 176.094 0.244 0.000 1.047 186 V CA 1.522 63.912 62.300 0.150 0.000 1.035 186 V CB -0.274 31.617 31.823 0.114 0.000 0.658 186 V HN 0.355 nan 8.190 nan 0.000 0.452 187 I N -0.263 120.392 120.570 0.142 0.000 2.353 187 I HA -0.127 4.025 4.170 -0.030 0.000 0.248 187 I C 2.151 178.383 176.117 0.191 0.000 1.119 187 I CA 1.149 62.522 61.300 0.121 0.000 1.417 187 I CB -0.264 37.761 38.000 0.042 0.000 1.078 187 I HN 0.213 nan 8.210 nan 0.000 0.421 188 S N 0.226 116.011 115.700 0.142 0.000 2.607 188 S HA -0.048 4.404 4.470 -0.030 0.000 0.224 188 S C 1.653 176.326 174.600 0.122 0.000 0.969 188 S CA 0.906 59.177 58.200 0.118 0.000 0.927 188 S CB -0.226 63.020 63.200 0.078 0.000 0.772 188 S HN 0.537 nan 8.310 nan 0.000 0.533 189 S N 0.120 115.919 115.700 0.164 0.000 2.582 189 S HA 0.315 4.767 4.470 -0.030 0.000 0.234 189 S C -0.126 174.454 174.600 -0.034 0.000 0.961 189 S CA -0.673 57.558 58.200 0.051 0.000 0.953 189 S CB -0.154 63.040 63.200 -0.010 0.000 0.800 189 S HN 0.369 nan 8.310 nan 0.000 0.471 190 Y N 1.859 122.175 120.300 0.028 0.000 2.528 190 Y HA 0.638 5.171 4.550 -0.028 0.000 0.335 190 Y C 0.299 176.227 175.900 0.045 0.000 1.093 190 Y CA -1.018 57.101 58.100 0.032 0.000 1.134 190 Y CB 1.482 39.962 38.460 0.032 0.000 1.253 190 Y HN 0.401 nan 8.280 nan 0.000 0.478 191 E N -0.130 120.183 120.200 0.188 0.000 2.413 191 E HA 0.689 5.021 4.350 -0.030 0.000 0.277 191 E C -2.126 174.570 176.600 0.161 0.000 0.958 191 E CA -1.166 55.328 56.400 0.157 0.000 0.779 191 E CB 2.680 32.436 29.700 0.094 0.000 1.278 191 E HN 0.362 nan 8.360 nan 0.000 0.456 192 V N 0.559 120.582 119.914 0.182 0.000 2.841 192 V HA 0.409 4.510 4.120 -0.030 0.000 0.310 192 V C -1.502 174.724 176.094 0.219 0.000 1.090 192 V CA -0.599 61.809 62.300 0.180 0.000 0.930 192 V CB 2.014 33.937 31.823 0.168 0.000 1.014 192 V HN 0.840 nan 8.190 nan 0.000 0.425 193 E N 5.245 125.544 120.200 0.164 0.000 2.194 193 E HA 0.640 4.972 4.350 -0.030 0.000 0.284 193 E C -1.085 175.645 176.600 0.218 0.000 1.035 193 E CA 0.091 56.588 56.400 0.162 0.000 0.836 193 E CB 0.731 30.486 29.700 0.091 0.000 1.070 193 E HN 0.614 nan 8.360 nan 0.000 0.401 194 I N 3.171 123.944 120.570 0.338 0.000 2.656 194 I HA 0.391 4.543 4.170 -0.030 0.000 0.292 194 I C 0.526 176.846 176.117 0.337 0.000 1.144 194 I CA -1.053 60.424 61.300 0.295 0.000 1.038 194 I CB 2.342 40.472 38.000 0.217 0.000 1.244 194 I HN 0.700 nan 8.210 nan 0.000 0.420 195 G N 3.863 112.780 108.800 0.194 0.000 2.395 195 G HA2 -0.037 3.905 3.960 -0.030 0.000 0.300 195 G HA3 -0.037 3.905 3.960 -0.030 0.000 0.300 195 G C 1.024 176.013 174.900 0.148 0.000 0.998 195 G CA 0.887 46.085 45.100 0.162 0.000 1.046 195 G HN 1.795 nan 8.290 nan 0.000 0.513 196 G N -1.662 107.202 108.800 0.106 0.000 2.168 196 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.263 196 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.263 196 G C 0.378 175.283 174.900 0.008 0.000 0.977 196 G CA 1.233 46.364 45.100 0.053 0.000 0.659 196 G HN 1.355 nan 8.290 nan 0.000 0.533 197 R N -1.101 119.402 120.500 0.004 0.000 2.771 197 R HA 0.726 5.048 4.340 -0.030 0.000 0.274 197 R C -0.164 175.932 176.300 -0.340 0.000 0.987 197 R CA -1.202 54.768 56.100 -0.217 0.000 0.908 197 R CB 1.013 31.070 30.300 -0.405 0.000 1.213 197 R HN 0.098 nan 8.270 nan 0.000 0.468 198 M N 1.618 120.974 119.600 -0.406 0.000 2.188 198 M HA 0.274 4.736 4.480 -0.030 0.000 0.357 198 M C -1.186 174.819 176.300 -0.491 0.000 1.204 198 M CA -0.138 54.988 55.300 -0.289 0.000 1.095 198 M CB 0.638 33.154 32.600 -0.140 0.000 1.604 198 M HN 0.527 nan 8.290 nan 0.000 0.464 199 W N 4.405 125.718 121.300 0.022 0.000 2.532 199 W HA 0.495 5.139 4.660 -0.026 0.000 0.321 199 W C -2.251 174.287 176.519 0.031 0.000 1.037 199 W CA -1.691 55.667 57.345 0.023 0.000 1.220 199 W CB 0.634 30.106 29.460 0.021 0.000 1.361 199 W HN 0.401 nan 8.180 nan 0.000 0.468 200 P HA 0.194 nan 4.420 nan 0.000 0.271 200 P C -0.397 177.009 177.300 0.177 0.000 1.218 200 P CA 0.099 63.297 63.100 0.163 0.000 0.780 200 P CB 0.923 32.693 31.700 0.116 0.000 0.901 201 I N 2.616 123.276 120.570 0.150 0.000 2.562 201 I HA 0.590 4.742 4.170 -0.030 0.000 0.301 201 I C 0.635 176.814 176.117 0.103 0.000 1.003 201 I CA -0.779 60.596 61.300 0.125 0.000 1.127 201 I CB 1.818 39.897 38.000 0.131 0.000 1.304 201 I HN 0.399 nan 8.210 nan 0.000 0.446 202 R N 3.699 124.244 120.500 0.075 0.000 2.752 202 R HA 0.659 4.981 4.340 -0.030 0.000 0.271 202 R C -3.168 173.163 176.300 0.052 0.000 1.026 202 R CA -1.932 54.207 56.100 0.064 0.000 0.901 202 R CB 0.780 31.113 30.300 0.056 0.000 1.243 202 R HN 0.120 nan 8.270 nan 0.000 0.463 203 P HA 0.191 nan 4.420 nan 0.000 0.277 203 P C -0.323 176.997 177.300 0.034 0.000 1.240 203 P CA -0.402 62.732 63.100 0.058 0.000 0.798 203 P CB 0.525 32.261 31.700 0.060 0.000 0.979 204 I N 2.086 122.673 120.570 0.029 0.000 2.406 204 I HA -0.062 4.090 4.170 -0.030 0.000 0.293 204 I C 1.710 177.783 176.117 -0.074 0.000 1.101 204 I CA 0.341 61.606 61.300 -0.058 0.000 1.334 204 I CB 0.176 38.078 38.000 -0.164 0.000 1.421 204 I HN 0.444 nan 8.210 nan 0.000 0.513 205 S N 4.081 119.749 115.700 -0.054 0.000 2.383 205 S HA -0.208 4.244 4.470 -0.030 0.000 0.229 205 S C 1.170 175.715 174.600 -0.092 0.000 1.030 205 S CA 1.320 59.502 58.200 -0.030 0.000 1.002 205 S CB -0.253 62.947 63.200 -0.000 0.000 0.829 205 S HN 0.787 nan 8.310 nan 0.000 0.467 206 D N 0.832 121.126 120.400 -0.176 0.000 2.325 206 D HA 0.198 4.820 4.640 -0.030 0.000 0.225 206 D C 0.098 176.037 176.300 -0.602 0.000 1.096 206 D CA -0.196 53.632 54.000 -0.286 0.000 0.844 206 D CB -0.395 40.319 40.800 -0.142 0.000 0.925 206 D HN 0.398 nan 8.370 nan 0.000 0.513 207 L N 0.847 121.728 121.223 -0.571 0.000 2.282 207 L HA 0.434 4.756 4.340 -0.030 0.000 0.288 207 L C -0.431 176.170 176.870 -0.450 0.000 1.033 207 L CA -0.755 53.742 54.840 -0.571 0.000 0.807 207 L CB 1.137 42.818 42.059 -0.631 0.000 1.209 207 L HN -0.059 nan 8.230 nan 0.000 0.423 208 H N 0.656 119.771 119.070 0.076 0.000 2.670 208 H HA 0.602 5.135 4.556 -0.038 0.000 0.361 208 H C 0.326 175.803 175.328 0.249 0.000 1.169 208 H CA -0.678 55.459 56.048 0.148 0.000 1.198 208 H CB 1.508 31.348 29.762 0.129 0.000 1.700 208 H HN 0.663 nan 8.280 nan 0.000 0.542 209 G N -0.464 108.557 108.800 0.368 0.000 2.616 209 G HA2 0.450 4.392 3.960 -0.030 0.000 0.268 209 G HA3 0.450 4.392 3.960 -0.030 0.000 0.268 209 G C -0.984 174.153 174.900 0.395 0.000 1.213 209 G CA -0.399 44.902 45.100 0.336 0.000 0.926 209 G HN 0.920 nan 8.290 nan 0.000 0.523 210 H N -2.795 116.393 119.070 0.198 0.000 3.064 210 H HA 0.602 5.152 4.556 -0.010 0.000 0.352 210 H C -0.205 175.210 175.328 0.146 0.000 1.260 210 H CA -0.630 55.524 56.048 0.177 0.000 1.160 210 H CB 0.826 30.691 29.762 0.172 0.000 1.879 210 H HN 0.631 nan 8.280 nan 0.000 0.544 211 S N 1.519 117.282 115.700 0.104 0.000 2.603 211 S HA 0.503 4.955 4.470 -0.030 0.000 0.268 211 S C -0.023 174.535 174.600 -0.070 0.000 1.317 211 S CA -0.684 57.396 58.200 -0.200 0.000 1.012 211 S CB 0.497 63.494 63.200 -0.338 0.000 0.926 211 S HN 0.548 nan 8.310 nan 0.000 0.539 212 I N 1.455 121.960 120.570 -0.109 0.000 2.509 212 I HA 0.386 4.538 4.170 -0.030 0.000 0.293 212 I C -0.082 176.055 176.117 0.033 0.000 1.020 212 I CA -0.475 60.834 61.300 0.015 0.000 1.088 212 I CB 2.307 40.317 38.000 0.016 0.000 1.267 212 I HN 0.704 nan 8.210 nan 0.000 0.430 213 S N 3.131 118.849 115.700 0.030 0.000 2.801 213 S HA 0.356 4.808 4.470 -0.030 0.000 0.312 213 S C -0.564 174.042 174.600 0.011 0.000 1.112 213 S CA -0.746 57.483 58.200 0.049 0.000 0.943 213 S CB 1.221 64.446 63.200 0.042 0.000 1.269 213 S HN 0.629 nan 8.310 nan 0.000 0.558 214 Q N -0.015 119.803 119.800 0.031 0.000 2.281 214 Q HA 0.233 4.555 4.340 -0.030 0.000 0.267 214 Q C -1.064 174.983 176.000 0.078 0.000 1.053 214 Q CA 0.145 55.930 55.803 -0.029 0.000 0.905 214 Q CB -0.515 28.254 28.738 0.051 0.000 1.195 214 Q HN 0.548 nan 8.270 nan 0.000 0.398 215 F N 1.818 121.739 119.950 -0.049 0.000 2.914 215 F HA -0.297 4.210 4.527 -0.033 0.000 0.304 215 F C -0.247 175.533 175.800 -0.033 0.000 0.712 215 F CA 1.125 59.078 58.000 -0.079 0.000 1.211 215 F CB -0.999 37.956 39.000 -0.075 0.000 1.515 215 F HN 0.655 nan 8.300 nan 0.000 0.350 216 R N 0.473 121.037 120.500 0.107 0.000 2.545 216 R HA 0.422 4.744 4.340 -0.030 0.000 0.289 216 R C 0.965 177.308 176.300 0.072 0.000 1.327 216 R CA -0.465 55.691 56.100 0.092 0.000 1.040 216 R CB 1.021 31.369 30.300 0.080 0.000 1.176 216 R HN 0.311 nan 8.270 nan 0.000 0.518 217 I N 1.065 121.678 120.570 0.072 0.000 2.315 217 I HA -0.133 4.019 4.170 -0.030 0.000 0.248 217 I C 0.655 176.859 176.117 0.146 0.000 1.117 217 I CA 1.136 62.487 61.300 0.085 0.000 1.404 217 I CB 0.146 38.133 38.000 -0.021 0.000 1.071 217 I HN 0.536 nan 8.210 nan 0.000 0.419 218 H N 0.177 119.226 119.070 -0.035 0.000 2.668 218 H HA 0.177 4.744 4.556 0.019 0.000 0.303 218 H C 0.718 176.079 175.328 0.054 0.000 1.074 218 H CA 0.304 56.333 56.048 -0.032 0.000 1.406 218 H CB 1.496 31.213 29.762 -0.074 0.000 1.442 218 H HN 0.277 nan 8.280 nan 0.000 0.482 219 G N 2.263 110.949 108.800 -0.190 0.000 2.673 219 G HA2 0.221 4.163 3.960 -0.030 0.000 0.208 219 G HA3 0.221 4.163 3.960 -0.030 0.000 0.208 219 G C 1.035 175.805 174.900 -0.216 0.000 1.128 219 G CA 0.539 45.550 45.100 -0.150 0.000 0.805 219 G HN 0.909 nan 8.290 nan 0.000 0.526 220 G N -0.104 108.522 108.800 -0.289 0.000 2.391 220 G HA2 -0.194 3.748 3.960 -0.030 0.000 0.204 220 G HA3 -0.194 3.748 3.960 -0.030 0.000 0.204 220 G C 0.234 175.107 174.900 -0.045 0.000 1.012 220 G CA 0.013 45.016 45.100 -0.162 0.000 0.651 220 G HN 0.296 nan 8.290 nan 0.000 0.494 221 I N 2.900 123.472 120.570 0.005 0.000 2.307 221 I HA 0.473 4.625 4.170 -0.030 0.000 0.287 221 I C 0.264 176.453 176.117 0.119 0.000 1.054 221 I CA -0.343 61.003 61.300 0.077 0.000 1.218 221 I CB 0.684 38.785 38.000 0.169 0.000 1.398 221 I HN 0.046 nan 8.210 nan 0.000 0.475 222 S N 7.200 122.941 115.700 0.068 0.000 2.465 222 S HA 0.497 4.949 4.470 -0.030 0.000 0.279 222 S C 0.211 174.846 174.600 0.058 0.000 1.201 222 S CA -0.394 57.846 58.200 0.066 0.000 1.053 222 S CB 0.484 63.603 63.200 -0.134 0.000 0.953 222 S HN 0.335 nan 8.310 nan 0.000 0.488 223 I N 7.427 128.088 120.570 0.152 0.000 2.304 223 I HA 0.334 4.486 4.170 -0.030 0.000 0.291 223 I C -2.005 174.222 176.117 0.184 0.000 1.018 223 I CA -2.174 59.200 61.300 0.124 0.000 1.260 223 I CB 1.455 39.522 38.000 0.113 0.000 1.390 223 I HN 0.362 nan 8.210 nan 0.000 0.475 224 P HA 0.270 nan 4.420 nan 0.000 0.283 224 P C -0.311 177.083 177.300 0.157 0.000 1.271 224 P CA -0.578 62.671 63.100 0.247 0.000 0.841 224 P CB 2.014 33.828 31.700 0.189 0.000 1.122 225 A N 0.709 123.618 122.820 0.149 0.000 2.423 225 A HA 0.436 4.738 4.320 -0.030 0.000 0.246 225 A C 0.617 178.247 177.584 0.077 0.000 1.278 225 A CA 0.091 52.188 52.037 0.100 0.000 0.903 225 A CB -0.598 18.464 19.000 0.103 0.000 0.997 225 A HN 0.442 nan 8.150 nan 0.000 0.510 226 V N -3.819 116.143 119.914 0.081 0.000 3.206 226 V HA 0.489 4.591 4.120 -0.030 0.000 0.305 226 V C -0.661 175.466 176.094 0.054 0.000 1.257 226 V CA -1.451 60.885 62.300 0.060 0.000 1.057 226 V CB 1.499 33.355 31.823 0.056 0.000 1.075 226 V HN 0.093 nan 8.190 nan 0.000 0.443 227 N N 3.086 121.811 118.700 0.040 0.000 2.402 227 N HA 0.145 4.867 4.740 -0.030 0.000 0.259 227 N C 0.346 175.877 175.510 0.034 0.000 1.167 227 N CA 0.254 53.323 53.050 0.032 0.000 0.949 227 N CB 0.219 38.720 38.487 0.023 0.000 1.212 227 N HN 0.902 nan 8.380 nan 0.000 0.493 228 N N 2.923 121.646 118.700 0.038 0.000 2.214 228 N HA 0.058 4.780 4.740 -0.030 0.000 0.214 228 N C -0.334 175.188 175.510 0.021 0.000 1.132 228 N CA -0.178 52.894 53.050 0.037 0.000 0.856 228 N CB -0.032 38.489 38.487 0.057 0.000 1.020 228 N HN 0.491 nan 8.380 nan 0.000 0.509 229 R N -0.583 119.926 120.500 0.015 0.000 3.651 229 R HA -0.164 4.158 4.340 -0.030 0.000 0.292 229 R C -1.021 175.280 176.300 0.002 0.000 1.161 229 R CA 0.987 57.092 56.100 0.008 0.000 0.787 229 R CB -2.136 28.169 30.300 0.009 0.000 1.249 229 R HN 0.368 nan 8.270 nan 0.000 0.476 230 D N 0.642 121.041 120.400 -0.001 0.000 2.313 230 D HA 0.098 4.720 4.640 -0.030 0.000 0.239 230 D C 1.091 177.386 176.300 -0.008 0.000 1.142 230 D CA 0.179 54.173 54.000 -0.010 0.000 0.847 230 D CB 1.128 41.913 40.800 -0.026 0.000 1.082 230 D HN 0.228 nan 8.370 nan 0.000 0.480 231 T N -0.088 114.461 114.554 -0.007 0.000 3.122 231 T HA 0.087 4.419 4.350 -0.030 0.000 0.250 231 T C 0.781 175.476 174.700 -0.009 0.000 1.067 231 T CA -0.350 61.745 62.100 -0.008 0.000 0.966 231 T CB -0.394 68.471 68.868 -0.006 0.000 1.002 231 T HN 0.260 nan 8.240 nan 0.000 0.542 232 T N 3.277 117.826 114.554 -0.008 0.000 2.934 232 T HA 0.125 4.456 4.350 -0.030 0.000 0.321 232 T C 0.266 174.961 174.700 -0.008 0.000 1.080 232 T CA 0.294 62.391 62.100 -0.004 0.000 1.132 232 T CB 0.343 69.212 68.868 0.000 0.000 1.039 232 T HN 0.360 nan 8.240 nan 0.000 0.543 233 R N 1.501 121.997 120.500 -0.006 0.000 2.532 233 R HA 0.407 4.729 4.340 -0.030 0.000 0.295 233 R C 0.009 176.301 176.300 -0.012 0.000 0.968 233 R CA -0.854 55.236 56.100 -0.017 0.000 0.916 233 R CB 0.744 31.034 30.300 -0.017 0.000 1.124 233 R HN 0.473 nan 8.270 nan 0.000 0.463 234 I N 3.196 123.734 120.570 -0.053 0.000 2.662 234 I HA 0.024 4.176 4.170 -0.030 0.000 0.285 234 I C 0.951 177.059 176.117 -0.015 0.000 1.161 234 I CA 0.461 61.712 61.300 -0.082 0.000 1.415 234 I CB -0.164 37.682 38.000 -0.255 0.000 1.385 234 I HN 0.604 nan 8.210 nan 0.000 0.552 235 K N 5.488 125.945 120.400 0.094 0.000 2.118 235 K HA 0.682 4.983 4.320 -0.030 0.000 0.267 235 K C 0.511 177.154 176.600 0.072 0.000 0.991 235 K CA -0.239 56.087 56.287 0.064 0.000 0.916 235 K CB 0.794 33.331 32.500 0.061 0.000 1.041 235 K HN 0.829 nan 8.250 nan 0.000 0.455 236 G N -0.039 108.752 108.800 -0.015 0.000 2.616 236 G HA2 0.426 4.368 3.960 -0.030 0.000 0.268 236 G HA3 0.426 4.368 3.960 -0.030 0.000 0.268 236 G C -0.468 174.362 174.900 -0.116 0.000 1.213 236 G CA 0.378 45.429 45.100 -0.082 0.000 0.926 236 G HN 0.907 nan 8.290 nan 0.000 0.523 237 D N -1.383 118.876 120.400 -0.235 0.000 2.800 237 D HA -0.135 4.487 4.640 -0.030 0.000 0.232 237 D C 0.068 176.230 176.300 -0.230 0.000 1.137 237 D CA 1.475 55.360 54.000 -0.192 0.000 0.718 237 D CB -1.419 39.368 40.800 -0.021 0.000 1.084 237 D HN 0.411 nan 8.370 nan 0.000 0.432 238 S N -0.800 114.617 115.700 -0.471 0.000 2.556 238 S HA 0.697 5.148 4.470 -0.030 0.000 0.271 238 S C -0.350 173.901 174.600 -0.582 0.000 1.135 238 S CA -0.865 57.097 58.200 -0.397 0.000 0.858 238 S CB 1.575 64.540 63.200 -0.392 0.000 1.114 238 S HN 0.068 nan 8.310 nan 0.000 0.468 239 F N 1.389 121.183 119.950 -0.261 0.000 2.379 239 F HA 0.564 5.072 4.527 -0.031 0.000 0.332 239 F C -0.417 175.113 175.800 -0.450 0.000 1.096 239 F CA -0.262 57.648 58.000 -0.151 0.000 1.105 239 F CB 0.711 39.706 39.000 -0.007 0.000 1.189 239 F HN 0.470 nan 8.300 nan 0.000 0.515 240 Y N 0.880 121.259 120.300 0.132 0.000 2.346 240 Y HA 0.559 5.089 4.550 -0.033 0.000 0.332 240 Y C -0.160 175.720 175.900 -0.033 0.000 0.985 240 Y CA -1.410 56.695 58.100 0.008 0.000 1.112 240 Y CB 1.703 40.147 38.460 -0.026 0.000 1.170 240 Y HN 0.662 nan 8.280 nan 0.000 0.447 241 A N 3.559 126.326 122.820 -0.088 0.000 2.376 241 A HA 0.543 4.845 4.320 -0.030 0.000 0.298 241 A C -0.663 176.880 177.584 -0.068 0.000 1.271 241 A CA -0.410 51.518 52.037 -0.182 0.000 0.926 241 A CB -0.321 18.309 19.000 -0.616 0.000 1.141 241 A HN 0.533 nan 8.150 nan 0.000 0.539 242 V N 4.871 124.811 119.914 0.043 0.000 2.348 242 V HA 0.380 4.482 4.120 -0.030 0.000 0.270 242 V C 0.105 176.234 176.094 0.059 0.000 1.037 242 V CA -0.165 62.173 62.300 0.064 0.000 0.872 242 V CB 0.578 32.442 31.823 0.067 0.000 1.002 242 V HN 1.009 nan 8.190 nan 0.000 0.464 243 E N 3.101 123.341 120.200 0.067 0.000 2.314 243 E HA 0.769 5.101 4.350 -0.030 0.000 0.272 243 E C -0.992 175.621 176.600 0.021 0.000 0.884 243 E CA -0.905 55.502 56.400 0.012 0.000 0.753 243 E CB 2.497 32.198 29.700 0.001 0.000 1.213 243 E HN 0.535 nan 8.360 nan 0.000 0.432 244 T N -0.329 114.167 114.554 -0.097 0.000 2.893 244 T HA 0.615 4.947 4.350 -0.030 0.000 0.293 244 T C -0.947 173.628 174.700 -0.209 0.000 1.027 244 T CA -0.754 61.328 62.100 -0.029 0.000 0.988 244 T CB 0.526 69.395 68.868 0.002 0.000 1.043 244 T HN 0.371 nan 8.240 nan 0.000 0.461 245 F N 1.572 121.506 119.950 -0.026 0.000 2.426 245 F HA 0.676 5.203 4.527 0.001 0.000 0.348 245 F C 0.672 176.447 175.800 -0.041 0.000 1.124 245 F CA -0.936 57.036 58.000 -0.047 0.000 1.008 245 F CB 1.639 40.593 39.000 -0.077 0.000 1.139 245 F HN 0.936 nan 8.300 nan 0.000 0.452 246 A N 2.491 125.361 122.820 0.082 0.000 2.301 246 A HA 0.709 5.011 4.320 -0.030 0.000 0.312 246 A C -0.168 177.446 177.584 0.050 0.000 1.182 246 A CA -0.376 51.687 52.037 0.043 0.000 0.826 246 A CB 1.171 20.161 19.000 -0.016 0.000 1.134 246 A HN 0.667 nan 8.150 nan 0.000 0.501 247 T N -0.431 114.145 114.554 0.037 0.000 2.903 247 T HA 0.505 4.837 4.350 -0.030 0.000 0.299 247 T C 0.868 175.569 174.700 0.002 0.000 1.093 247 T CA 0.342 62.447 62.100 0.007 0.000 1.002 247 T CB 1.438 70.302 68.868 -0.008 0.000 1.127 247 T HN 1.077 nan 8.240 nan 0.000 0.488 248 T N 0.235 114.763 114.554 -0.044 0.000 3.086 248 T HA 0.405 4.737 4.350 -0.030 0.000 0.250 248 T C 1.049 175.709 174.700 -0.067 0.000 1.074 248 T CA 0.366 62.438 62.100 -0.047 0.000 0.988 248 T CB -0.052 68.703 68.868 -0.189 0.000 0.988 248 T HN 0.671 nan 8.240 nan 0.000 0.530 249 G N 1.823 110.579 108.800 -0.072 0.000 2.641 249 G HA2 0.379 4.321 3.960 -0.030 0.000 0.239 249 G HA3 0.379 4.321 3.960 -0.030 0.000 0.239 249 G C 0.784 175.670 174.900 -0.024 0.000 1.402 249 G CA -0.333 44.725 45.100 -0.070 0.000 1.046 249 G HN 0.391 nan 8.290 nan 0.000 0.565 250 K N -1.395 118.988 120.400 -0.030 0.000 2.362 250 K HA 0.225 4.527 4.320 -0.030 0.000 0.200 250 K C 1.330 177.922 176.600 -0.014 0.000 1.046 250 K CA 1.065 57.344 56.287 -0.013 0.000 0.952 250 K CB -0.032 32.456 32.500 -0.020 0.000 0.753 250 K HN 1.346 nan 8.250 nan 0.000 0.466 251 G N 1.035 109.818 108.800 -0.029 0.000 2.132 251 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.234 251 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.234 251 G C -0.061 174.806 174.900 -0.055 0.000 0.989 251 G CA 0.244 45.326 45.100 -0.029 0.000 0.676 251 G HN 0.762 nan 8.290 nan 0.000 0.522 252 S N -1.288 114.368 115.700 -0.073 0.000 2.638 252 S HA 0.882 5.334 4.470 -0.030 0.000 0.274 252 S C -0.539 173.991 174.600 -0.118 0.000 1.157 252 S CA -0.314 57.829 58.200 -0.096 0.000 0.826 252 S CB 2.546 65.706 63.200 -0.067 0.000 1.139 252 S HN 1.679 nan 8.310 nan 0.000 0.474 253 I N -1.492 118.994 120.570 -0.140 0.000 3.170 253 I HA 0.945 5.097 4.170 -0.030 0.000 0.312 253 I C -1.554 174.495 176.117 -0.114 0.000 1.085 253 I CA -0.748 60.463 61.300 -0.148 0.000 0.999 253 I CB 1.407 39.278 38.000 -0.215 0.000 1.233 253 I HN 0.670 nan 8.210 nan 0.000 0.467 254 D N 0.184 120.521 120.400 -0.106 0.000 2.879 254 D HA 0.404 5.026 4.640 -0.030 0.000 0.236 254 D C -1.670 174.583 176.300 -0.079 0.000 1.171 254 D CA -0.430 53.521 54.000 -0.082 0.000 0.868 254 D CB 1.388 42.150 40.800 -0.064 0.000 1.598 254 D HN 0.569 nan 8.370 nan 0.000 0.497 255 D N 1.157 121.515 120.400 -0.070 0.000 2.506 255 D HA 0.195 4.817 4.640 -0.030 0.000 0.234 255 D C -0.079 176.194 176.300 -0.045 0.000 1.143 255 D CA 0.690 54.654 54.000 -0.060 0.000 0.871 255 D CB 0.647 41.411 40.800 -0.060 0.000 1.190 255 D HN 0.159 nan 8.370 nan 0.000 0.459 256 R N 2.155 122.636 120.500 -0.032 0.000 2.563 256 R HA 0.234 4.556 4.340 -0.030 0.000 0.262 256 R C -2.960 173.347 176.300 0.011 0.000 1.128 256 R CA -1.603 54.489 56.100 -0.014 0.000 0.969 256 R CB 1.502 31.791 30.300 -0.020 0.000 1.251 256 R HN 0.239 nan 8.270 nan 0.000 0.442 257 P HA 0.196 nan 4.420 nan 0.000 0.273 257 P C -2.584 174.771 177.300 0.090 0.000 1.250 257 P CA -1.053 62.072 63.100 0.040 0.000 0.793 257 P CB 0.040 31.761 31.700 0.034 0.000 1.011 258 P HA 0.195 nan 4.420 nan 0.000 0.286 258 P C -0.762 176.545 177.300 0.011 0.000 1.261 258 P CA -0.425 62.709 63.100 0.058 0.000 0.821 258 P CB 0.794 32.528 31.700 0.056 0.000 1.013 259 C N 2.371 121.674 119.300 0.006 0.000 2.369 259 C HA 0.504 4.946 4.460 -0.030 0.000 0.358 259 C C 1.518 176.478 174.990 -0.050 0.000 1.274 259 C CA 0.634 59.600 59.018 -0.087 0.000 1.935 259 C CB -0.534 27.112 27.740 -0.157 0.000 2.431 259 C HN 0.743 nan 8.230 nan 0.000 0.545 260 S N 2.421 118.017 115.700 -0.173 0.000 2.684 260 S HA 0.238 4.690 4.470 -0.030 0.000 0.268 260 S C -0.301 174.181 174.600 -0.196 0.000 1.075 260 S CA -0.104 58.074 58.200 -0.037 0.000 1.184 260 S CB -0.293 62.844 63.200 -0.106 0.000 1.129 260 S HN 0.858 nan 8.310 nan 0.000 0.630 261 H N 0.531 119.267 119.070 -0.556 0.000 2.488 261 H HA 0.728 5.277 4.556 -0.011 0.000 0.322 261 H C -1.299 173.552 175.328 -0.796 0.000 1.078 261 H CA -0.370 55.387 56.048 -0.485 0.000 1.260 261 H CB 0.681 30.203 29.762 -0.399 0.000 1.425 261 H HN 0.259 nan 8.280 nan 0.000 0.471 262 F N 1.338 121.077 119.950 -0.352 0.000 2.599 262 F HA 0.569 5.095 4.527 -0.001 0.000 0.311 262 F C -0.698 174.953 175.800 -0.247 0.000 1.076 262 F CA -1.025 56.767 58.000 -0.347 0.000 0.937 262 F CB 1.759 40.389 39.000 -0.618 0.000 1.282 262 F HN 0.175 nan 8.300 nan 0.000 0.460 263 V N 2.965 123.050 119.914 0.285 0.000 2.638 263 V HA 0.317 4.419 4.120 -0.030 0.000 0.306 263 V C -0.734 175.593 176.094 0.389 0.000 1.052 263 V CA -0.938 61.570 62.300 0.347 0.000 0.885 263 V CB 1.992 34.001 31.823 0.310 0.000 0.999 263 V HN 0.631 nan 8.190 nan 0.000 0.424 264 L N 4.799 126.259 121.223 0.394 0.000 2.601 264 L HA 0.139 4.461 4.340 -0.030 0.000 0.277 264 L C 0.544 177.550 176.870 0.227 0.000 1.219 264 L CA 0.878 55.880 54.840 0.270 0.000 0.915 264 L CB 0.045 42.163 42.059 0.099 0.000 1.160 264 L HN 0.755 nan 8.230 nan 0.000 0.494 265 N N 3.300 122.148 118.700 0.247 0.000 2.442 265 N HA 0.024 4.746 4.740 -0.030 0.000 0.265 265 N C 0.777 176.411 175.510 0.207 0.000 1.138 265 N CA 0.621 53.798 53.050 0.212 0.000 0.956 265 N CB 1.098 39.698 38.487 0.188 0.000 1.067 265 N HN 0.852 nan 8.380 nan 0.000 0.474 266 T N 2.602 117.266 114.554 0.183 0.000 2.597 266 T HA -0.245 4.087 4.350 -0.030 0.000 0.267 266 T C 0.839 175.681 174.700 0.236 0.000 1.053 266 T CA 1.208 63.410 62.100 0.169 0.000 1.165 266 T CB -0.489 68.460 68.868 0.136 0.000 0.863 266 T HN 0.559 nan 8.240 nan 0.000 0.427 267 Y N 4.184 124.529 120.300 0.075 0.000 2.620 267 Y HA 0.339 4.868 4.550 -0.034 0.000 0.352 267 Y C 0.525 176.459 175.900 0.057 0.000 1.140 267 Y CA -1.769 56.365 58.100 0.057 0.000 1.529 267 Y CB -0.582 37.903 38.460 0.042 0.000 1.321 267 Y HN 0.078 nan 8.280 nan 0.000 0.501 268 K N 3.184 123.644 120.400 0.099 0.000 2.338 268 K HA 0.148 4.450 4.320 -0.030 0.000 0.290 268 K C 0.505 176.924 176.600 -0.301 0.000 1.069 268 K CA 0.496 56.734 56.287 -0.080 0.000 0.941 268 K CB 0.309 32.816 32.500 0.012 0.000 1.023 268 K HN 0.680 nan 8.250 nan 0.000 0.477 269 S N 3.934 119.389 115.700 -0.408 0.000 2.701 269 S HA 0.268 4.720 4.470 -0.030 0.000 0.242 269 S C 0.139 174.579 174.600 -0.266 0.000 1.025 269 S CA -0.752 57.178 58.200 -0.450 0.000 1.016 269 S CB 0.372 63.182 63.200 -0.650 0.000 0.977 269 S HN 0.452 nan 8.310 nan 0.000 0.546 270 R N 1.781 122.132 120.500 -0.248 0.000 2.923 270 R HA 0.681 5.003 4.340 -0.030 0.000 0.252 270 R C -0.757 175.392 176.300 -0.251 0.000 1.130 270 R CA -0.621 55.352 56.100 -0.213 0.000 1.043 270 R CB 1.076 31.255 30.300 -0.202 0.000 1.205 270 R HN 0.516 nan 8.270 nan 0.000 0.495 271 K N 0.109 120.349 120.400 -0.266 0.000 2.468 271 K HA 0.567 4.869 4.320 -0.030 0.000 0.252 271 K C -1.231 175.013 176.600 -0.592 0.000 0.932 271 K CA -0.647 55.410 56.287 -0.384 0.000 0.794 271 K CB 1.523 33.815 32.500 -0.347 0.000 1.241 271 K HN 0.373 nan 8.250 nan 0.000 0.428 272 L N 3.768 124.606 121.223 -0.642 0.000 2.334 272 L HA 0.539 4.861 4.340 -0.030 0.000 0.273 272 L C -0.350 176.077 176.870 -0.738 0.000 1.013 272 L CA -0.738 53.766 54.840 -0.560 0.000 0.816 272 L CB 1.134 43.017 42.059 -0.295 0.000 1.278 272 L HN 0.805 nan 8.230 nan 0.000 0.431 273 F N -1.582 118.347 119.950 -0.035 0.000 2.658 273 F HA 0.153 4.662 4.527 -0.030 0.000 0.293 273 F C 1.188 176.977 175.800 -0.017 0.000 0.986 273 F CA -0.526 57.460 58.000 -0.023 0.000 1.182 273 F CB 0.120 39.106 39.000 -0.022 0.000 0.965 273 F HN 0.437 nan 8.300 nan 0.000 0.659 274 N N 1.960 120.759 118.700 0.167 0.000 2.411 274 N HA -0.073 4.649 4.740 -0.030 0.000 0.265 274 N C 1.105 176.646 175.510 0.050 0.000 1.266 274 N CA 0.244 53.348 53.050 0.090 0.000 0.889 274 N CB 1.135 39.660 38.487 0.063 0.000 1.069 274 N HN -0.042 nan 8.380 nan 0.000 0.476 275 K N 3.153 123.580 120.400 0.045 0.000 2.044 275 K HA -0.149 4.153 4.320 -0.030 0.000 0.210 275 K C 1.128 177.740 176.600 0.020 0.000 1.049 275 K CA 1.833 58.138 56.287 0.030 0.000 0.927 275 K CB -0.392 32.123 32.500 0.024 0.000 0.713 275 K HN 0.641 nan 8.250 nan 0.000 0.443 276 D N 0.287 120.696 120.400 0.016 0.000 2.117 276 D HA -0.018 4.604 4.640 -0.030 0.000 0.198 276 D C 1.940 178.248 176.300 0.014 0.000 0.982 276 D CA 1.013 55.018 54.000 0.008 0.000 0.828 276 D CB -0.238 40.563 40.800 0.002 0.000 0.967 276 D HN 0.192 nan 8.370 nan 0.000 0.464 277 L N 0.389 121.622 121.223 0.016 0.000 2.046 277 L HA -0.145 4.177 4.340 -0.030 0.000 0.208 277 L C 2.518 179.413 176.870 0.041 0.000 1.077 277 L CA 0.797 55.649 54.840 0.019 0.000 0.747 277 L CB -0.376 41.681 42.059 -0.003 0.000 0.896 277 L HN 0.027 nan 8.230 nan 0.000 0.432 278 I N -0.234 120.350 120.570 0.024 0.000 2.179 278 I HA -0.321 3.831 4.170 -0.030 0.000 0.242 278 I C 2.721 178.882 176.117 0.074 0.000 1.088 278 I CA 1.307 62.631 61.300 0.040 0.000 1.357 278 I CB -0.342 37.664 38.000 0.011 0.000 1.051 278 I HN 0.237 nan 8.210 nan 0.000 0.409 279 K N 0.966 121.394 120.400 0.046 0.000 2.000 279 K HA -0.228 4.074 4.320 -0.030 0.000 0.218 279 K C 2.123 178.760 176.600 0.061 0.000 1.053 279 K CA 2.311 58.622 56.287 0.041 0.000 0.946 279 K CB -0.243 32.261 32.500 0.008 0.000 0.723 279 K HN 0.074 nan 8.250 nan 0.000 0.446 280 V N 0.524 120.464 119.914 0.044 0.000 2.231 280 V HA -0.298 3.804 4.120 -0.030 0.000 0.248 280 V C 2.188 178.335 176.094 0.089 0.000 1.054 280 V CA 2.266 64.591 62.300 0.042 0.000 1.015 280 V CB -0.731 31.110 31.823 0.030 0.000 0.638 280 V HN 0.417 nan 8.190 nan 0.000 0.444 281 Y N 1.207 121.504 120.300 -0.005 0.000 2.070 281 Y HA -0.304 4.226 4.550 -0.033 0.000 0.280 281 Y C 2.653 178.537 175.900 -0.026 0.000 1.148 281 Y CA 2.421 60.511 58.100 -0.017 0.000 1.125 281 Y CB -0.417 38.029 38.460 -0.024 0.000 0.975 281 Y HN 0.335 nan 8.280 nan 0.000 0.492 282 E N 0.025 120.262 120.200 0.063 0.000 2.086 282 E HA -0.314 4.018 4.350 -0.030 0.000 0.200 282 E C 2.068 178.598 176.600 -0.117 0.000 1.012 282 E CA 2.003 58.379 56.400 -0.040 0.000 0.812 282 E CB -0.956 28.772 29.700 0.046 0.000 0.743 282 E HN 0.558 nan 8.360 nan 0.000 0.453 283 F N 0.152 119.992 119.950 -0.184 0.000 2.069 283 F HA -0.213 4.295 4.527 -0.033 0.000 0.298 283 F C 2.358 177.965 175.800 -0.323 0.000 1.113 283 F CA 1.957 59.818 58.000 -0.232 0.000 1.214 283 F CB -0.729 38.143 39.000 -0.213 0.000 0.978 283 F HN 0.066 nan 8.300 nan 0.000 0.474 284 V N 0.783 120.575 119.914 -0.203 0.000 2.392 284 V HA -0.296 3.806 4.120 -0.030 0.000 0.249 284 V C 2.401 178.207 176.094 -0.479 0.000 1.059 284 V CA 2.549 64.589 62.300 -0.433 0.000 1.051 284 V CB -0.770 30.712 31.823 -0.569 0.000 0.658 284 V HN 0.540 nan 8.190 nan 0.000 0.455 285 K N -0.371 119.729 120.400 -0.500 0.000 2.026 285 K HA -0.202 4.100 4.320 -0.030 0.000 0.208 285 K C 1.828 178.211 176.600 -0.362 0.000 1.048 285 K CA 2.145 58.165 56.287 -0.445 0.000 0.929 285 K CB -0.305 31.912 32.500 -0.472 0.000 0.713 285 K HN 0.581 nan 8.250 nan 0.000 0.439 286 D N -0.488 119.679 120.400 -0.389 0.000 2.277 286 D HA -0.017 4.605 4.640 -0.030 0.000 0.208 286 D C 1.232 177.257 176.300 -0.459 0.000 0.962 286 D CA 0.769 54.551 54.000 -0.363 0.000 0.865 286 D CB 0.453 41.063 40.800 -0.316 0.000 0.939 286 D HN 0.100 nan 8.370 nan 0.000 0.510 287 S N -0.986 114.323 115.700 -0.651 0.000 2.549 287 S HA 0.264 4.716 4.470 -0.030 0.000 0.225 287 S C 1.675 175.993 174.600 -0.469 0.000 1.039 287 S CA -0.214 57.562 58.200 -0.705 0.000 0.942 287 S CB 1.151 63.520 63.200 -1.385 0.000 0.881 287 S HN 0.076 nan 8.310 nan 0.000 0.503 288 L N -0.022 120.957 121.223 -0.406 0.000 2.663 288 L HA 0.406 4.728 4.340 -0.030 0.000 0.218 288 L C 1.746 178.504 176.870 -0.186 0.000 1.043 288 L CA 0.470 55.175 54.840 -0.225 0.000 0.876 288 L CB -0.733 41.215 42.059 -0.185 0.000 1.263 288 L HN 0.401 nan 8.230 nan 0.000 0.486 289 G N 1.464 110.131 108.800 -0.222 0.000 2.634 289 G HA2 -0.447 3.495 3.960 -0.030 0.000 0.318 289 G HA3 -0.447 3.495 3.960 -0.030 0.000 0.318 289 G C 0.921 175.791 174.900 -0.049 0.000 1.207 289 G CA 1.069 46.069 45.100 -0.167 0.000 0.987 289 G HN 0.335 nan 8.290 nan 0.000 0.547 290 T N 0.138 114.683 114.554 -0.015 0.000 3.107 290 T HA 0.541 4.873 4.350 -0.030 0.000 0.249 290 T C 1.276 176.051 174.700 0.125 0.000 1.096 290 T CA 0.570 62.714 62.100 0.074 0.000 1.012 290 T CB -0.017 68.898 68.868 0.078 0.000 0.977 290 T HN 0.526 nan 8.240 nan 0.000 0.527 291 L N 2.236 123.537 121.223 0.129 0.000 2.416 291 L HA 0.321 4.643 4.340 -0.030 0.000 0.272 291 L C -2.333 174.697 176.870 0.267 0.000 1.161 291 L CA -2.211 52.737 54.840 0.180 0.000 0.845 291 L CB 0.176 42.332 42.059 0.161 0.000 1.119 291 L HN -0.051 nan 8.230 nan 0.000 0.464 292 P HA 0.177 nan 4.420 nan 0.000 0.276 292 P C -1.025 176.503 177.300 0.380 0.000 1.230 292 P CA -0.011 63.227 63.100 0.231 0.000 0.776 292 P CB 0.525 32.257 31.700 0.053 0.000 0.888 293 F N -0.329 119.764 119.950 0.239 0.000 2.691 293 F HA 0.853 5.369 4.527 -0.018 0.000 0.334 293 F C -0.560 175.359 175.800 0.197 0.000 1.107 293 F CA -1.207 56.991 58.000 0.329 0.000 0.991 293 F CB 1.126 40.318 39.000 0.321 0.000 1.400 293 F HN 0.303 nan 8.300 nan 0.000 0.503 294 S N -1.167 114.598 115.700 0.108 0.000 2.570 294 S HA 0.553 5.005 4.470 -0.030 0.000 0.286 294 S C -2.658 172.045 174.600 0.171 0.000 1.099 294 S CA -1.582 56.568 58.200 -0.084 0.000 0.913 294 S CB 1.967 64.933 63.200 -0.389 0.000 1.085 294 S HN 0.411 nan 8.310 nan 0.000 0.480 295 P HA -0.117 nan 4.420 nan 0.000 0.218 295 P C 1.361 178.723 177.300 0.104 0.000 1.146 295 P CA 1.144 64.311 63.100 0.111 0.000 0.820 295 P CB 0.079 31.804 31.700 0.042 0.000 0.778 296 R N -1.585 118.939 120.500 0.040 0.000 2.075 296 R HA -0.075 4.247 4.340 -0.030 0.000 0.226 296 R C 2.273 178.670 176.300 0.162 0.000 1.114 296 R CA 1.107 57.231 56.100 0.041 0.000 0.972 296 R CB -0.505 29.763 30.300 -0.053 0.000 0.869 296 R HN 0.322 nan 8.270 nan 0.000 0.437 297 H N -0.110 119.062 119.070 0.169 0.000 2.352 297 H HA -0.132 4.406 4.556 -0.030 0.000 0.299 297 H C 2.045 177.579 175.328 0.342 0.000 1.097 297 H CA 1.502 57.689 56.048 0.232 0.000 1.311 297 H CB 0.061 30.002 29.762 0.298 0.000 1.377 297 H HN 0.163 nan 8.280 nan 0.000 0.504 298 L N 0.384 121.863 121.223 0.427 0.000 2.141 298 L HA -0.169 4.153 4.340 -0.030 0.000 0.209 298 L C 1.636 178.607 176.870 0.168 0.000 1.094 298 L CA 0.783 55.779 54.840 0.261 0.000 0.763 298 L CB -0.201 41.929 42.059 0.120 0.000 0.908 298 L HN 0.301 nan 8.230 nan 0.000 0.437 299 D N -0.992 119.501 120.400 0.155 0.000 2.269 299 D HA -0.194 4.428 4.640 -0.030 0.000 0.208 299 D C 1.793 178.148 176.300 0.091 0.000 0.963 299 D CA 0.733 54.783 54.000 0.083 0.000 0.864 299 D CB -0.056 40.782 40.800 0.064 0.000 0.936 299 D HN 0.306 nan 8.370 nan 0.000 0.505 300 Y N 0.629 120.926 120.300 -0.006 0.000 2.128 300 Y HA -0.307 4.226 4.550 -0.030 0.000 0.284 300 Y C 1.509 177.298 175.900 -0.184 0.000 1.154 300 Y CA 1.622 59.645 58.100 -0.127 0.000 1.149 300 Y CB -0.668 37.660 38.460 -0.220 0.000 0.976 300 Y HN -0.017 nan 8.280 nan 0.000 0.505 301 Y N 0.813 121.051 120.300 -0.102 0.000 2.632 301 Y HA 0.155 4.686 4.550 -0.032 0.000 0.301 301 Y C 1.790 177.543 175.900 -0.245 0.000 1.172 301 Y CA 0.562 58.521 58.100 -0.236 0.000 1.328 301 Y CB -0.738 37.600 38.460 -0.203 0.000 1.016 301 Y HN 0.277 nan 8.280 nan 0.000 0.529 302 G N 0.971 109.724 108.800 -0.078 0.000 2.372 302 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.290 302 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.290 302 G C 0.659 175.495 174.900 -0.106 0.000 0.965 302 G CA 0.503 45.552 45.100 -0.085 0.000 1.263 302 G HN 0.472 nan 8.290 nan 0.000 0.498 303 L N -0.807 120.324 121.223 -0.153 0.000 2.022 303 L HA 0.092 4.414 4.340 -0.030 0.000 0.204 303 L C 1.474 178.280 176.870 -0.107 0.000 1.076 303 L CA 1.009 55.733 54.840 -0.194 0.000 0.749 303 L CB -0.343 41.529 42.059 -0.310 0.000 0.903 303 L HN 0.261 nan 8.230 nan 0.000 0.439 304 V N 0.729 120.594 119.914 -0.082 0.000 2.394 304 V HA 0.142 4.243 4.120 -0.030 0.000 0.282 304 V C 0.232 176.304 176.094 -0.036 0.000 1.031 304 V CA -1.000 61.270 62.300 -0.049 0.000 0.881 304 V CB 1.337 33.137 31.823 -0.038 0.000 0.982 304 V HN 0.177 nan 8.190 nan 0.000 0.451 305 K N 3.546 123.929 120.400 -0.028 0.000 2.440 305 K HA 0.152 4.454 4.320 -0.030 0.000 0.275 305 K C 1.153 177.743 176.600 -0.017 0.000 1.082 305 K CA 1.262 57.536 56.287 -0.022 0.000 1.135 305 K CB -0.393 32.097 32.500 -0.016 0.000 0.864 305 K HN 1.210 nan 8.250 nan 0.000 0.479 306 G N 2.365 111.156 108.800 -0.016 0.000 2.143 306 G HA2 -0.149 3.793 3.960 -0.030 0.000 0.248 306 G HA3 -0.149 3.793 3.960 -0.030 0.000 0.248 306 G C 0.344 175.239 174.900 -0.008 0.000 0.991 306 G CA 0.030 45.124 45.100 -0.010 0.000 0.689 306 G HN 1.388 nan 8.290 nan 0.000 0.522 307 G N -2.097 106.696 108.800 -0.011 0.000 2.592 307 G HA2 0.435 4.377 3.960 -0.030 0.000 0.685 307 G HA3 0.435 4.377 3.960 -0.030 0.000 0.685 307 G C 0.528 175.421 174.900 -0.011 0.000 1.278 307 G CA 0.618 45.714 45.100 -0.007 0.000 0.822 307 G HN 1.821 nan 8.290 nan 0.000 0.652 308 S N 0.577 116.272 115.700 -0.007 0.000 2.556 308 S HA 0.181 4.633 4.470 -0.030 0.000 0.216 308 S C 2.198 176.788 174.600 -0.017 0.000 0.970 308 S CA 1.028 59.220 58.200 -0.012 0.000 0.912 308 S CB 0.349 63.547 63.200 -0.003 0.000 0.790 308 S HN 1.513 nan 8.310 nan 0.000 0.504 309 L N 2.309 123.524 121.223 -0.013 0.000 1.989 309 L HA -0.052 4.270 4.340 -0.030 0.000 0.211 309 L C 2.214 179.061 176.870 -0.038 0.000 1.071 309 L CA 1.879 56.705 54.840 -0.023 0.000 0.749 309 L CB -0.561 41.497 42.059 -0.001 0.000 0.890 309 L HN 0.122 nan 8.230 nan 0.000 0.431 310 K N -0.568 119.820 120.400 -0.020 0.000 2.097 310 K HA -0.108 4.194 4.320 -0.030 0.000 0.206 310 K C 1.999 178.582 176.600 -0.027 0.000 1.049 310 K CA 1.600 57.877 56.287 -0.017 0.000 0.933 310 K CB -0.288 32.208 32.500 -0.007 0.000 0.717 310 K HN 0.485 nan 8.250 nan 0.000 0.442 311 S N 1.126 116.808 115.700 -0.030 0.000 2.357 311 S HA -0.086 4.366 4.470 -0.030 0.000 0.221 311 S C 2.290 176.858 174.600 -0.053 0.000 1.031 311 S CA 1.091 59.276 58.200 -0.026 0.000 0.982 311 S CB -0.478 62.714 63.200 -0.012 0.000 0.853 311 S HN 0.002 nan 8.310 nan 0.000 0.458 312 V N 3.537 123.388 119.914 -0.104 0.000 2.287 312 V HA -0.226 3.876 4.120 -0.030 0.000 0.248 312 V C 2.298 178.206 176.094 -0.310 0.000 1.053 312 V CA 1.801 63.950 62.300 -0.253 0.000 1.027 312 V CB -0.985 30.567 31.823 -0.452 0.000 0.646 312 V HN 0.417 nan 8.190 nan 0.000 0.447 313 N N 0.031 118.615 118.700 -0.194 0.000 2.069 313 N HA -0.148 4.574 4.740 -0.030 0.000 0.191 313 N C 1.677 177.177 175.510 -0.018 0.000 1.031 313 N CA 1.295 54.309 53.050 -0.060 0.000 0.852 313 N CB -0.537 37.948 38.487 -0.003 0.000 1.018 313 N HN 0.317 nan 8.380 nan 0.000 0.423 314 L N 1.251 122.460 121.223 -0.024 0.000 2.056 314 L HA 0.042 4.364 4.340 -0.030 0.000 0.207 314 L C 2.063 178.929 176.870 -0.007 0.000 1.078 314 L CA 1.129 55.964 54.840 -0.007 0.000 0.749 314 L CB -0.865 41.190 42.059 -0.006 0.000 0.901 314 L HN 0.133 nan 8.230 nan 0.000 0.433 315 L N -1.421 119.794 121.223 -0.013 0.000 2.131 315 L HA -0.199 4.122 4.340 -0.030 0.000 0.210 315 L C 2.206 179.096 176.870 0.033 0.000 1.092 315 L CA 1.455 56.299 54.840 0.007 0.000 0.759 315 L CB -0.714 41.375 42.059 0.050 0.000 0.903 315 L HN 0.269 nan 8.230 nan 0.000 0.435 316 T N -0.632 113.943 114.554 0.036 0.000 2.770 316 T HA -0.213 4.119 4.350 -0.030 0.000 0.263 316 T C 1.843 176.589 174.700 0.076 0.000 1.039 316 T CA 1.250 63.416 62.100 0.112 0.000 1.142 316 T CB -0.147 68.863 68.868 0.236 0.000 0.868 316 T HN 0.278 nan 8.240 nan 0.000 0.435 317 M N 1.085 120.716 119.600 0.051 0.000 2.106 317 M HA -0.107 4.355 4.480 -0.030 0.000 0.259 317 M C 1.777 178.084 176.300 0.012 0.000 1.068 317 M CA 1.825 57.142 55.300 0.030 0.000 1.100 317 M CB -0.353 32.261 32.600 0.022 0.000 1.351 317 M HN 0.249 nan 8.290 nan 0.000 0.404 318 M N -1.148 118.453 119.600 0.001 0.000 2.618 318 M HA 0.187 4.649 4.480 -0.030 0.000 0.240 318 M C 1.316 177.596 176.300 -0.032 0.000 1.123 318 M CA 0.819 56.106 55.300 -0.023 0.000 1.060 318 M CB -0.101 32.473 32.600 -0.044 0.000 1.535 318 M HN 0.605 nan 8.290 nan 0.000 0.507 319 G N 1.070 109.868 108.800 -0.004 0.000 2.176 319 G HA2 -0.249 3.693 3.960 -0.030 0.000 0.253 319 G HA3 -0.249 3.693 3.960 -0.030 0.000 0.253 319 G C 0.695 175.602 174.900 0.012 0.000 0.979 319 G CA 0.051 45.150 45.100 -0.001 0.000 0.641 319 G HN 0.472 nan 8.290 nan 0.000 0.530 320 L N -0.273 120.952 121.223 0.004 0.000 2.478 320 L HA 0.384 4.706 4.340 -0.030 0.000 0.223 320 L C 1.134 178.128 176.870 0.207 0.000 1.140 320 L CA 0.683 55.542 54.840 0.032 0.000 0.842 320 L CB -0.063 41.921 42.059 -0.125 0.000 0.953 320 L HN 0.264 nan 8.230 nan 0.000 0.452 321 L N -1.622 119.714 121.223 0.189 0.000 2.376 321 L HA 0.424 4.746 4.340 -0.030 0.000 0.258 321 L C -0.567 176.436 176.870 0.221 0.000 1.013 321 L CA -0.530 54.469 54.840 0.265 0.000 0.822 321 L CB 2.421 44.662 42.059 0.303 0.000 1.388 321 L HN -0.288 nan 8.230 nan 0.000 0.413 322 T N 2.584 117.278 114.554 0.234 0.000 2.770 322 T HA 0.414 4.746 4.350 -0.030 0.000 0.283 322 T C -2.625 172.111 174.700 0.060 0.000 0.988 322 T CA -1.233 60.925 62.100 0.097 0.000 0.957 322 T CB 1.477 70.382 68.868 0.062 0.000 0.930 322 T HN 0.277 nan 8.240 nan 0.000 0.443 323 P HA 0.341 nan 4.420 nan 0.000 0.284 323 P C -1.437 175.590 177.300 -0.456 0.000 1.253 323 P CA -0.649 62.291 63.100 -0.268 0.000 0.800 323 P CB 0.724 32.333 31.700 -0.150 0.000 0.961 324 Y N 2.929 122.977 120.300 -0.421 0.000 2.681 324 Y HA 0.282 4.783 4.550 -0.082 0.000 0.347 324 Y C -1.859 173.856 175.900 -0.308 0.000 1.029 324 Y CA -2.258 55.643 58.100 -0.332 0.000 1.279 324 Y CB 1.460 39.630 38.460 -0.482 0.000 1.096 324 Y HN 0.301 nan 8.280 nan 0.000 0.580 325 P HA 0.139 nan 4.420 nan 0.000 0.273 325 P C -2.701 174.599 177.300 -0.001 0.000 1.250 325 P CA -1.762 61.290 63.100 -0.079 0.000 0.793 325 P CB 0.510 32.169 31.700 -0.069 0.000 1.011 326 P HA 0.090 nan 4.420 nan 0.000 0.265 326 P C -0.558 176.725 177.300 -0.029 0.000 1.187 326 P CA 0.862 63.992 63.100 0.049 0.000 0.766 326 P CB 0.169 31.962 31.700 0.155 0.000 0.820 327 L N 3.967 125.126 121.223 -0.106 0.000 2.313 327 L HA 0.454 4.776 4.340 -0.030 0.000 0.283 327 L C 0.391 177.161 176.870 -0.167 0.000 1.013 327 L CA -0.277 54.466 54.840 -0.162 0.000 0.816 327 L CB 1.325 43.224 42.059 -0.267 0.000 1.236 327 L HN 0.327 nan 8.230 nan 0.000 0.419 328 N N 1.554 120.171 118.700 -0.139 0.000 2.295 328 N HA 0.210 4.932 4.740 -0.030 0.000 0.293 328 N C -1.057 174.378 175.510 -0.126 0.000 1.040 328 N CA -0.689 52.285 53.050 -0.128 0.000 0.840 328 N CB 2.799 41.228 38.487 -0.097 0.000 1.468 328 N HN 0.598 nan 8.380 nan 0.000 0.478 329 D N 1.406 121.728 120.400 -0.129 0.000 2.348 329 D HA 0.229 4.851 4.640 -0.030 0.000 0.272 329 D C 0.314 176.555 176.300 -0.097 0.000 1.237 329 D CA -0.226 53.708 54.000 -0.111 0.000 1.042 329 D CB 0.680 41.415 40.800 -0.108 0.000 1.117 329 D HN 0.448 nan 8.370 nan 0.000 0.548 330 I N -1.029 119.486 120.570 -0.092 0.000 2.662 330 I HA 0.231 4.383 4.170 -0.030 0.000 0.291 330 I C -0.100 175.959 176.117 -0.097 0.000 1.046 330 I CA -0.820 60.429 61.300 -0.085 0.000 1.361 330 I CB 0.420 38.375 38.000 -0.075 0.000 1.429 330 I HN -0.014 nan 8.210 nan 0.000 0.558 331 D N 3.993 124.343 120.400 -0.083 0.000 2.493 331 D HA 0.288 4.910 4.640 -0.030 0.000 0.240 331 D C 1.142 177.380 176.300 -0.104 0.000 1.142 331 D CA 1.689 55.638 54.000 -0.085 0.000 0.872 331 D CB 0.932 41.694 40.800 -0.063 0.000 1.173 331 D HN 0.994 nan 8.370 nan 0.000 0.467 332 G N 1.212 109.943 108.800 -0.115 0.000 2.217 332 G HA2 -0.306 3.636 3.960 -0.030 0.000 0.246 332 G HA3 -0.306 3.636 3.960 -0.030 0.000 0.246 332 G C 0.804 175.579 174.900 -0.207 0.000 0.990 332 G CA 0.282 45.299 45.100 -0.140 0.000 0.627 332 G HN 0.876 nan 8.290 nan 0.000 0.522 333 C N 0.092 119.266 119.300 -0.210 0.000 2.480 333 C HA 0.893 5.335 4.460 -0.030 0.000 0.344 333 C C 0.239 175.117 174.990 -0.186 0.000 1.380 333 C CA -1.037 57.829 59.018 -0.254 0.000 2.386 333 C CB 1.451 29.060 27.740 -0.218 0.000 2.210 333 C HN 0.409 nan 8.230 nan 0.000 0.640 334 K N 1.030 121.327 120.400 -0.172 0.000 2.397 334 K HA 0.684 4.986 4.320 -0.030 0.000 0.253 334 K C -1.429 175.126 176.600 -0.075 0.000 0.932 334 K CA -0.315 55.903 56.287 -0.115 0.000 0.795 334 K CB 1.976 34.412 32.500 -0.106 0.000 1.159 334 K HN 0.652 nan 8.250 nan 0.000 0.424 335 V N 1.576 121.459 119.914 -0.051 0.000 2.555 335 V HA 0.669 4.771 4.120 -0.030 0.000 0.302 335 V C -0.267 175.825 176.094 -0.004 0.000 1.038 335 V CA -0.913 61.386 62.300 -0.003 0.000 0.887 335 V CB 1.732 33.572 31.823 0.027 0.000 0.991 335 V HN 0.897 nan 8.190 nan 0.000 0.434 336 A N 3.931 126.752 122.820 0.002 0.000 2.354 336 A HA 0.919 5.221 4.320 -0.030 0.000 0.321 336 A C -0.747 176.762 177.584 -0.125 0.000 1.125 336 A CA -0.615 51.390 52.037 -0.054 0.000 0.799 336 A CB 1.954 20.946 19.000 -0.014 0.000 1.293 336 A HN 0.764 nan 8.150 nan 0.000 0.452 337 Q N 0.656 120.283 119.800 -0.289 0.000 2.295 337 Q HA 0.585 4.907 4.340 -0.030 0.000 0.268 337 Q C -2.323 173.332 176.000 -0.575 0.000 1.010 337 Q CA -0.292 55.195 55.803 -0.527 0.000 0.856 337 Q CB 1.542 29.797 28.738 -0.804 0.000 1.349 337 Q HN 0.638 nan 8.270 nan 0.000 0.412 338 F N 1.367 121.096 119.950 -0.367 0.000 2.563 338 F HA 0.541 5.051 4.527 -0.029 0.000 0.316 338 F C -0.274 175.370 175.800 -0.260 0.000 1.076 338 F CA -0.510 57.313 58.000 -0.294 0.000 0.921 338 F CB 2.308 41.183 39.000 -0.208 0.000 1.209 338 F HN 0.526 nan 8.300 nan 0.000 0.462 339 E N 2.272 122.432 120.200 -0.066 0.000 2.321 339 E HA 0.320 4.652 4.350 -0.030 0.000 0.281 339 E C -1.919 174.617 176.600 -0.107 0.000 0.910 339 E CA -0.644 55.720 56.400 -0.059 0.000 0.770 339 E CB 1.373 31.031 29.700 -0.071 0.000 1.225 339 E HN 0.625 nan 8.360 nan 0.000 0.417 340 H N 1.215 120.354 119.070 0.114 0.000 2.865 340 H HA 0.454 4.993 4.556 -0.029 0.000 0.372 340 H C -0.884 174.462 175.328 0.031 0.000 1.173 340 H CA -0.495 55.596 56.048 0.072 0.000 1.147 340 H CB 2.423 32.235 29.762 0.084 0.000 1.805 340 H HN 0.395 nan 8.280 nan 0.000 0.553 341 T N 1.946 116.610 114.554 0.184 0.000 2.823 341 T HA 0.457 4.789 4.350 -0.030 0.000 0.279 341 T C -0.299 174.505 174.700 0.173 0.000 0.998 341 T CA -0.564 61.616 62.100 0.133 0.000 0.994 341 T CB 1.070 69.980 68.868 0.071 0.000 0.960 341 T HN 0.156 nan 8.240 nan 0.000 0.448 342 V N 3.391 123.439 119.914 0.224 0.000 2.656 342 V HA 0.397 4.499 4.120 -0.030 0.000 0.307 342 V C -1.230 175.026 176.094 0.271 0.000 1.051 342 V CA -1.067 61.360 62.300 0.211 0.000 0.893 342 V CB 1.860 33.766 31.823 0.138 0.000 0.999 342 V HN 0.841 nan 8.190 nan 0.000 0.426 343 Y N 5.023 125.369 120.300 0.077 0.000 2.327 343 Y HA 0.692 5.223 4.550 -0.031 0.000 0.336 343 Y C -0.652 175.205 175.900 -0.071 0.000 1.035 343 Y CA -0.634 57.375 58.100 -0.151 0.000 1.165 343 Y CB 1.463 39.749 38.460 -0.290 0.000 1.181 343 Y HN 0.584 nan 8.280 nan 0.000 0.494 344 L N 6.623 127.440 121.223 -0.676 0.000 2.341 344 L HA 0.736 5.058 4.340 -0.030 0.000 0.278 344 L C -0.816 175.709 176.870 -0.575 0.000 1.005 344 L CA -0.069 54.526 54.840 -0.408 0.000 0.818 344 L CB 1.347 43.309 42.059 -0.162 0.000 1.259 344 L HN 0.758 nan 8.230 nan 0.000 0.418 345 S N 1.564 117.095 115.700 -0.281 0.000 2.672 345 S HA 0.440 4.892 4.470 -0.030 0.000 0.271 345 S C 0.372 174.913 174.600 -0.099 0.000 1.171 345 S CA -0.635 57.459 58.200 -0.176 0.000 0.817 345 S CB 0.920 64.094 63.200 -0.043 0.000 1.150 345 S HN 0.602 nan 8.310 nan 0.000 0.478 346 E N -0.181 119.933 120.200 -0.143 0.000 2.274 346 E HA -0.060 4.272 4.350 -0.030 0.000 0.194 346 E C 1.158 177.712 176.600 -0.078 0.000 0.996 346 E CA 0.979 57.302 56.400 -0.128 0.000 0.840 346 E CB -0.347 29.256 29.700 -0.161 0.000 0.772 346 E HN 0.706 nan 8.360 nan 0.000 0.491 347 H N -0.569 118.544 119.070 0.072 0.000 2.489 347 H HA 0.039 4.576 4.556 -0.030 0.000 0.293 347 H C 0.970 176.333 175.328 0.059 0.000 1.066 347 H CA 0.461 56.579 56.048 0.116 0.000 1.305 347 H CB 0.317 30.099 29.762 0.033 0.000 1.386 347 H HN 0.208 nan 8.280 nan 0.000 0.551 348 G N -0.526 108.346 108.800 0.120 0.000 2.357 348 G HA2 0.011 3.953 3.960 -0.030 0.000 0.289 348 G HA3 0.011 3.953 3.960 -0.030 0.000 0.289 348 G C -1.689 173.249 174.900 0.064 0.000 1.302 348 G CA -0.739 44.414 45.100 0.087 0.000 0.936 348 G HN 0.194 nan 8.290 nan 0.000 0.513 349 K N 0.491 120.950 120.400 0.098 0.000 2.426 349 K HA 0.624 4.926 4.320 -0.030 0.000 0.254 349 K C -0.662 176.040 176.600 0.170 0.000 0.936 349 K CA -0.518 55.827 56.287 0.097 0.000 0.801 349 K CB 1.477 34.020 32.500 0.071 0.000 1.139 349 K HN 0.798 nan 8.250 nan 0.000 0.424 350 E N 2.605 122.895 120.200 0.149 0.000 2.246 350 E HA 0.243 4.575 4.350 -0.030 0.000 0.266 350 E C -1.129 175.548 176.600 0.129 0.000 0.880 350 E CA -1.102 55.387 56.400 0.149 0.000 0.762 350 E CB 1.900 31.652 29.700 0.087 0.000 1.180 350 E HN 0.195 nan 8.360 nan 0.000 0.416 351 V N 5.540 125.516 119.914 0.103 0.000 2.352 351 V HA 0.022 4.123 4.120 -0.030 0.000 0.253 351 V C 1.170 177.244 176.094 -0.034 0.000 1.083 351 V CA -0.036 62.272 62.300 0.013 0.000 0.993 351 V CB -0.231 31.556 31.823 -0.060 0.000 1.111 351 V HN 0.811 nan 8.190 nan 0.000 0.490 352 L N 3.613 124.844 121.223 0.015 0.000 2.141 352 L HA -0.082 4.240 4.340 -0.030 0.000 0.209 352 L C 2.380 179.212 176.870 -0.064 0.000 1.094 352 L CA 1.737 56.579 54.840 0.004 0.000 0.763 352 L CB -0.328 41.772 42.059 0.069 0.000 0.908 352 L HN 0.829 nan 8.230 nan 0.000 0.437 353 T N -3.538 110.959 114.554 -0.096 0.000 3.122 353 T HA 0.090 4.421 4.350 -0.030 0.000 0.250 353 T C 0.831 175.424 174.700 -0.180 0.000 1.067 353 T CA -0.500 61.549 62.100 -0.085 0.000 0.966 353 T CB -0.217 68.661 68.868 0.018 0.000 1.002 353 T HN -0.062 nan 8.240 nan 0.000 0.542 354 R N 2.018 122.294 120.500 -0.374 0.000 2.480 354 R HA 0.455 4.777 4.340 -0.030 0.000 0.303 354 R C 0.584 176.793 176.300 -0.151 0.000 0.985 354 R CA 0.294 56.165 56.100 -0.382 0.000 1.051 354 R CB -0.429 29.709 30.300 -0.271 0.000 0.935 354 R HN 0.440 nan 8.270 nan 0.000 0.410 355 G N 1.605 110.326 108.800 -0.132 0.000 3.016 355 G HA2 0.145 4.087 3.960 -0.030 0.000 0.270 355 G HA3 0.145 4.087 3.960 -0.030 0.000 0.270 355 G C -0.404 174.534 174.900 0.064 0.000 1.352 355 G CA -0.532 44.584 45.100 0.027 0.000 1.060 355 G HN 0.611 nan 8.290 nan 0.000 0.538 356 D N -0.350 120.142 120.400 0.153 0.000 2.347 356 D HA -0.032 4.590 4.640 -0.030 0.000 0.215 356 D C 1.644 177.934 176.300 -0.017 0.000 0.976 356 D CA 1.012 55.024 54.000 0.019 0.000 0.884 356 D CB 0.301 41.061 40.800 -0.065 0.000 0.915 356 D HN 0.479 nan 8.370 nan 0.000 0.526 357 D N -0.721 119.697 120.400 0.030 0.000 2.262 357 D HA -0.054 4.568 4.640 -0.030 0.000 0.212 357 D C 0.912 177.360 176.300 0.248 0.000 0.964 357 D CA 0.627 54.680 54.000 0.087 0.000 0.875 357 D CB -0.138 40.744 40.800 0.137 0.000 0.996 357 D HN 0.371 nan 8.370 nan 0.000 0.497 358 Y N 0.000 120.390 120.300 0.150 0.000 2.660 358 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 358 Y CA 0.000 58.216 58.100 0.194 0.000 1.940 358 Y CB 0.000 38.632 38.460 0.286 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758