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 1ymy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFXX XXXAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLXXX XXXXXXXXXX DATA SEQUENCE XXAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTDATAXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.429 176.300 0.216 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 Y N 1.319 121.618 120.300 -0.002 0.000 2.750 2 Y HA 0.952 5.502 4.550 0.000 0.000 0.335 2 Y C -1.900 173.999 175.900 -0.001 0.000 1.252 2 Y CA -0.706 57.393 58.100 -0.001 0.000 1.064 2 Y CB 0.817 39.277 38.460 -0.001 0.000 1.321 2 Y HN 0.887 nan 8.280 nan 0.000 0.451 3 A N 1.631 124.495 122.820 0.073 0.000 2.435 3 A HA 0.791 5.111 4.320 0.000 0.000 0.304 3 A C -1.916 175.727 177.584 0.099 0.000 1.064 3 A CA -0.962 51.061 52.037 -0.023 0.000 0.727 3 A CB 1.436 20.431 19.000 -0.008 0.000 1.284 3 A HN 0.767 nan 8.150 nan 0.000 0.415 4 L N 2.090 123.340 121.223 0.045 0.000 2.282 4 L HA 0.673 5.013 4.340 0.000 0.000 0.288 4 L C 0.567 177.466 176.870 0.048 0.000 1.033 4 L CA -0.140 54.748 54.840 0.080 0.000 0.807 4 L CB 1.793 43.891 42.059 0.065 0.000 1.209 4 L HN 0.976 nan 8.230 nan 0.000 0.423 5 T N -0.940 113.643 114.554 0.048 0.000 2.812 5 T HA 0.461 4.811 4.350 0.000 0.000 0.294 5 T C -0.615 174.102 174.700 0.029 0.000 1.159 5 T CA -0.826 61.297 62.100 0.038 0.000 1.008 5 T CB 1.643 70.531 68.868 0.033 0.000 1.289 5 T HN 0.542 nan 8.240 nan 0.000 0.514 6 Q N -0.513 119.303 119.800 0.026 0.000 2.454 6 Q HA 0.055 4.395 4.340 0.000 0.000 0.307 6 Q C -0.042 175.962 176.000 0.007 0.000 1.430 6 Q CA 0.788 56.600 55.803 0.016 0.000 0.786 6 Q CB -1.858 26.886 28.738 0.010 0.000 1.115 6 Q HN 1.476 nan 8.270 nan 0.000 0.389 7 G N -0.006 108.801 108.800 0.012 0.000 2.404 7 G HA2 0.362 4.322 3.960 0.000 0.000 0.298 7 G HA3 0.362 4.322 3.960 0.000 0.000 0.298 7 G C -1.235 173.678 174.900 0.021 0.000 1.577 7 G CA -1.251 43.846 45.100 -0.005 0.000 0.847 7 G HN 0.102 nan 8.290 nan 0.000 0.598 8 R N 0.209 120.721 120.500 0.020 0.000 2.489 8 R HA 0.354 4.694 4.340 0.000 0.000 0.287 8 R C 0.504 176.893 176.300 0.149 0.000 1.053 8 R CA 0.084 56.248 56.100 0.107 0.000 1.036 8 R CB 0.686 31.049 30.300 0.105 0.000 0.966 8 R HN 0.609 nan 8.270 nan 0.000 0.432 9 I N 0.774 121.436 120.570 0.153 0.000 2.406 9 I HA 0.382 4.552 4.170 0.000 0.000 0.290 9 I C -1.040 175.103 176.117 0.043 0.000 0.999 9 I CA -0.820 60.529 61.300 0.081 0.000 1.124 9 I CB 1.285 39.295 38.000 0.016 0.000 1.289 9 I HN 0.471 nan 8.210 nan 0.000 0.441 10 F N 6.515 126.333 119.950 -0.220 0.000 2.391 10 F HA 0.340 4.867 4.527 0.000 0.000 0.359 10 F C 1.382 177.006 175.800 -0.294 0.000 1.122 10 F CA -0.203 57.489 58.000 -0.512 0.000 1.120 10 F CB 1.683 40.248 39.000 -0.725 0.000 1.142 10 F HN 0.756 nan 8.300 nan 0.000 0.483 11 T N 1.116 115.163 114.554 -0.846 0.000 3.054 11 T HA 0.297 4.647 4.350 0.000 0.000 0.259 11 T C 1.399 175.555 174.700 -0.906 0.000 1.092 11 T CA 0.701 62.416 62.100 -0.643 0.000 1.121 11 T CB 0.207 68.847 68.868 -0.378 0.000 0.912 11 T HN 1.144 nan 8.240 nan 0.000 0.489 12 G N 0.045 107.794 108.800 -1.751 0.000 2.421 12 G HA2 -0.146 3.815 3.960 0.000 0.000 0.188 12 G HA3 -0.146 3.815 3.960 0.000 0.000 0.188 12 G C 0.600 174.871 174.900 -1.048 0.000 1.001 12 G CA 0.252 44.550 45.100 -1.335 0.000 0.693 12 G HN 0.616 nan 8.290 nan 0.000 0.479 13 H N 0.296 119.005 119.070 -0.601 0.000 2.800 13 H HA 0.375 4.931 4.556 0.000 0.000 0.257 13 H C 0.911 176.158 175.328 -0.136 0.000 0.967 13 H CA 0.659 56.569 56.048 -0.229 0.000 1.192 13 H CB 0.935 30.607 29.762 -0.152 0.000 1.441 13 H HN 0.534 nan 8.280 nan 0.000 0.461 14 E N 0.239 120.340 120.200 -0.164 0.000 2.447 14 E HA 0.122 4.472 4.350 0.000 0.000 0.279 14 E C -1.608 174.954 176.600 -0.064 0.000 1.053 14 E CA -0.851 55.559 56.400 0.016 0.000 0.840 14 E CB 0.876 30.614 29.700 0.065 0.000 1.409 14 E HN -0.001 nan 8.360 nan 0.000 0.461 15 F N 0.526 120.550 119.950 0.122 0.000 2.408 15 F HA 0.457 4.984 4.527 0.000 0.000 0.344 15 F C 0.199 175.978 175.800 -0.034 0.000 1.112 15 F CA -0.596 57.462 58.000 0.095 0.000 1.096 15 F CB 1.275 40.343 39.000 0.113 0.000 1.129 15 F HN 0.164 nan 8.300 nan 0.000 0.486 16 L N 3.722 124.986 121.223 0.069 0.000 2.331 16 L HA 0.390 4.730 4.340 0.000 0.000 0.275 16 L C 0.273 177.153 176.870 0.017 0.000 1.022 16 L CA -0.603 54.143 54.840 -0.157 0.000 0.812 16 L CB 1.496 43.240 42.059 -0.525 0.000 1.257 16 L HN 0.619 nan 8.230 nan 0.000 0.435 17 D N 0.181 120.628 120.400 0.078 0.000 2.584 17 D HA -0.020 4.620 4.640 0.000 0.000 0.254 17 D C 0.079 176.478 176.300 0.166 0.000 1.085 17 D CA 0.971 55.044 54.000 0.122 0.000 0.971 17 D CB 0.480 41.335 40.800 0.092 0.000 1.103 17 D HN 0.530 nan 8.370 nan 0.000 0.453 18 D N 0.663 121.208 120.400 0.241 0.000 2.889 18 D HA 0.144 4.785 4.640 0.000 0.000 0.243 18 D C 0.242 176.617 176.300 0.125 0.000 1.270 18 D CA 0.055 54.138 54.000 0.139 0.000 0.838 18 D CB -0.068 40.764 40.800 0.054 0.000 1.040 18 D HN 0.317 nan 8.370 nan 0.000 0.480 19 H N -0.294 118.784 119.070 0.014 0.000 2.850 19 H HA 0.814 5.370 4.556 0.000 0.000 0.297 19 H C -0.265 175.064 175.328 0.001 0.000 1.508 19 H CA -1.184 54.868 56.048 0.006 0.000 1.513 19 H CB 1.838 31.603 29.762 0.005 0.000 1.803 19 H HN 0.046 nan 8.280 nan 0.000 0.830 20 A N 0.549 123.451 122.820 0.137 0.000 2.587 20 A HA 0.493 4.813 4.320 0.000 0.000 0.293 20 A C -1.466 176.136 177.584 0.030 0.000 1.087 20 A CA -0.529 51.543 52.037 0.058 0.000 0.692 20 A CB 1.553 20.567 19.000 0.023 0.000 1.291 20 A HN 0.303 nan 8.150 nan 0.000 0.407 21 V N 1.583 121.493 119.914 -0.007 0.000 2.378 21 V HA 0.505 4.625 4.120 0.000 0.000 0.288 21 V C -0.112 175.917 176.094 -0.108 0.000 1.016 21 V CA -0.587 61.684 62.300 -0.048 0.000 0.840 21 V CB 1.280 33.071 31.823 -0.054 0.000 0.994 21 V HN 1.065 nan 8.190 nan 0.000 0.431 22 V N 7.558 127.401 119.914 -0.119 0.000 2.407 22 V HA 0.596 4.716 4.120 0.000 0.000 0.278 22 V C -0.231 175.716 176.094 -0.245 0.000 1.037 22 V CA -0.012 62.179 62.300 -0.181 0.000 0.900 22 V CB 1.046 32.805 31.823 -0.107 0.000 0.983 22 V HN 0.717 nan 8.190 nan 0.000 0.459 23 I N 6.463 126.762 120.570 -0.452 0.000 2.437 23 I HA 0.834 5.004 4.170 0.000 0.000 0.298 23 I C 0.162 176.104 176.117 -0.293 0.000 0.984 23 I CA -0.428 60.618 61.300 -0.423 0.000 1.214 23 I CB 1.820 39.419 38.000 -0.668 0.000 1.365 23 I HN 0.856 nan 8.210 nan 0.000 0.469 24 A N 3.574 126.313 122.820 -0.136 0.000 2.500 24 A HA 0.510 4.830 4.320 0.000 0.000 0.291 24 A C -0.762 176.809 177.584 -0.021 0.000 1.048 24 A CA -0.532 51.472 52.037 -0.053 0.000 0.791 24 A CB 0.824 19.795 19.000 -0.048 0.000 1.309 24 A HN 0.778 nan 8.150 nan 0.000 0.397 25 D N 1.476 121.883 120.400 0.010 0.000 2.800 25 D HA -0.159 4.482 4.640 0.000 0.000 0.232 25 D C 1.240 177.545 176.300 0.009 0.000 1.137 25 D CA 3.027 57.035 54.000 0.012 0.000 0.718 25 D CB -1.316 39.485 40.800 0.002 0.000 1.084 25 D HN 2.282 nan 8.370 nan 0.000 0.432 26 G N -1.639 107.171 108.800 0.017 0.000 2.212 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 26 G C 0.363 175.260 174.900 -0.005 0.000 0.978 26 G CA 0.731 45.840 45.100 0.015 0.000 0.632 26 G HN 0.524 nan 8.290 nan 0.000 0.537 27 L N -0.006 121.205 121.223 -0.020 0.000 2.304 27 L HA 0.656 4.996 4.340 0.000 0.000 0.268 27 L C 0.692 177.528 176.870 -0.056 0.000 1.010 27 L CA -1.357 53.464 54.840 -0.031 0.000 0.813 27 L CB 1.597 43.640 42.059 -0.026 0.000 1.315 27 L HN -0.045 nan 8.230 nan 0.000 0.445 28 I N 1.489 122.025 120.570 -0.056 0.000 2.291 28 I HA 0.076 4.246 4.170 0.000 0.000 0.292 28 I C 1.152 177.232 176.117 -0.063 0.000 1.064 28 I CA -0.044 61.212 61.300 -0.073 0.000 1.269 28 I CB 1.203 39.164 38.000 -0.064 0.000 1.418 28 I HN 0.682 nan 8.210 nan 0.000 0.485 29 K N 4.450 124.805 120.400 -0.074 0.000 2.026 29 K HA -0.112 4.208 4.320 0.000 0.000 0.208 29 K C 0.441 177.014 176.600 -0.045 0.000 1.048 29 K CA 1.347 57.600 56.287 -0.056 0.000 0.929 29 K CB 0.269 32.732 32.500 -0.062 0.000 0.713 29 K HN 0.794 nan 8.250 nan 0.000 0.439 30 S N -2.049 113.621 115.700 -0.050 0.000 2.633 30 S HA 0.185 4.655 4.470 0.000 0.000 0.271 30 S C -1.436 173.145 174.600 -0.030 0.000 1.112 30 S CA -1.013 57.167 58.200 -0.034 0.000 0.828 30 S CB 1.580 64.766 63.200 -0.023 0.000 1.086 30 S HN -0.039 nan 8.310 nan 0.000 0.461 31 V N 1.971 121.879 119.914 -0.010 0.000 2.349 31 V HA 0.729 4.849 4.120 0.000 0.000 0.284 31 V C -0.023 176.112 176.094 0.068 0.000 1.014 31 V CA 0.049 62.357 62.300 0.014 0.000 0.826 31 V CB -0.489 31.328 31.823 -0.009 0.000 1.009 31 V HN 1.663 nan 8.190 nan 0.000 0.431 32 C N 4.674 124.018 119.300 0.072 0.000 3.108 32 C HA 0.866 5.326 4.460 0.000 0.000 0.321 32 C C -2.811 172.164 174.990 -0.024 0.000 1.357 32 C CA -2.273 56.781 59.018 0.059 0.000 1.562 32 C CB 1.641 29.378 27.740 -0.005 0.000 2.003 32 C HN 0.609 nan 8.230 nan 0.000 0.460 33 P HA 0.108 nan 4.420 nan 0.000 0.272 33 P C 0.851 178.034 177.300 -0.195 0.000 1.223 33 P CA 0.043 62.846 63.100 -0.495 0.000 0.784 33 P CB 0.587 32.024 31.700 -0.439 0.000 0.923 34 V N 2.675 122.502 119.914 -0.145 0.000 2.490 34 V HA -0.273 3.847 4.120 0.000 0.000 0.250 34 V C 1.877 177.935 176.094 -0.060 0.000 1.061 34 V CA 2.692 64.954 62.300 -0.062 0.000 1.064 34 V CB -1.304 30.500 31.823 -0.032 0.000 0.670 34 V HN 0.634 nan 8.190 nan 0.000 0.461 35 A N -0.181 122.591 122.820 -0.079 0.000 1.851 35 A HA -0.258 4.062 4.320 0.000 0.000 0.216 35 A C 1.990 179.544 177.584 -0.051 0.000 1.195 35 A CA 1.918 53.920 52.037 -0.058 0.000 0.622 35 A CB -0.788 18.174 19.000 -0.064 0.000 0.831 35 A HN 0.668 nan 8.150 nan 0.000 0.444 36 E N -0.304 119.858 120.200 -0.064 0.000 2.448 36 E HA -0.070 4.281 4.350 0.000 0.000 0.203 36 E C -0.155 176.424 176.600 -0.035 0.000 1.046 36 E CA -0.197 56.174 56.400 -0.048 0.000 0.871 36 E CB -0.418 29.250 29.700 -0.053 0.000 0.790 36 E HN 0.524 nan 8.360 nan 0.000 0.545 37 L N 3.214 124.416 121.223 -0.034 0.000 2.462 37 L HA 0.074 4.414 4.340 0.000 0.000 0.272 37 L C -1.673 175.187 176.870 -0.016 0.000 1.166 37 L CA -1.564 53.262 54.840 -0.023 0.000 0.880 37 L CB 0.201 42.250 42.059 -0.017 0.000 1.142 37 L HN -0.081 nan 8.230 nan 0.000 0.473 38 P HA 0.073 nan 4.420 nan 0.000 0.270 38 P C -2.257 175.041 177.300 -0.004 0.000 1.223 38 P CA -1.176 61.919 63.100 -0.008 0.000 0.785 38 P CB 0.118 31.814 31.700 -0.007 0.000 0.923 39 P HA -0.083 nan 4.420 nan 0.000 0.225 39 P C 0.879 178.182 177.300 0.005 0.000 1.156 39 P CA 1.193 64.293 63.100 0.001 0.000 0.787 39 P CB 0.057 31.757 31.700 -0.001 0.000 0.802 40 E N 0.627 120.831 120.200 0.006 0.000 2.485 40 E HA 0.077 4.427 4.350 0.000 0.000 0.194 40 E C 0.371 176.981 176.600 0.017 0.000 1.098 40 E CA -0.255 56.151 56.400 0.009 0.000 0.878 40 E CB -0.785 28.919 29.700 0.007 0.000 0.939 40 E HN 0.286 nan 8.360 nan 0.000 0.503 41 I N -1.742 118.840 120.570 0.020 0.000 2.493 41 I HA 0.322 4.492 4.170 0.000 0.000 0.298 41 I C -0.053 176.093 176.117 0.049 0.000 0.998 41 I CA -1.675 59.646 61.300 0.035 0.000 1.137 41 I CB 1.512 39.529 38.000 0.028 0.000 1.310 41 I HN -0.114 nan 8.210 nan 0.000 0.445 42 E N 3.726 123.971 120.200 0.075 0.000 2.414 42 E HA 0.037 4.387 4.350 0.000 0.000 0.263 42 E C -0.819 175.846 176.600 0.109 0.000 1.000 42 E CA -0.092 56.357 56.400 0.081 0.000 0.914 42 E CB 0.650 30.405 29.700 0.091 0.000 0.948 42 E HN 0.724 nan 8.360 nan 0.000 0.444 43 Q N 4.307 124.151 119.800 0.074 0.000 2.341 43 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 43 Q C -1.087 174.956 176.000 0.071 0.000 1.013 43 Q CA -0.755 55.095 55.803 0.078 0.000 0.798 43 Q CB 0.971 29.736 28.738 0.045 0.000 1.253 43 Q HN 0.418 nan 8.270 nan 0.000 0.457 44 R N 2.101 122.667 120.500 0.110 0.000 2.295 44 R HA 0.279 4.620 4.340 0.000 0.000 0.324 44 R C -0.541 175.797 176.300 0.063 0.000 0.968 44 R CA -0.420 55.724 56.100 0.074 0.000 0.837 44 R CB 1.886 32.241 30.300 0.091 0.000 1.133 44 R HN 0.529 nan 8.270 nan 0.000 0.450 45 S N 2.696 118.416 115.700 0.033 0.000 2.565 45 S HA 0.179 4.649 4.470 0.000 0.000 0.276 45 S C 1.260 175.871 174.600 0.018 0.000 1.326 45 S CA -0.531 57.683 58.200 0.023 0.000 1.045 45 S CB 0.598 63.805 63.200 0.012 0.000 0.918 45 S HN 0.600 nan 8.310 nan 0.000 0.505 46 L N 3.530 124.760 121.223 0.013 0.000 2.477 46 L HA 0.283 4.623 4.340 0.000 0.000 0.220 46 L C 0.519 177.381 176.870 -0.013 0.000 1.106 46 L CA 0.092 54.931 54.840 -0.000 0.000 0.851 46 L CB -0.579 41.476 42.059 -0.008 0.000 0.994 46 L HN 0.793 nan 8.230 nan 0.000 0.462 47 N N 0.015 118.708 118.700 -0.011 0.000 2.783 47 N HA -0.194 4.546 4.740 0.000 0.000 0.247 47 N C 0.836 176.328 175.510 -0.030 0.000 1.089 47 N CA 0.614 53.654 53.050 -0.016 0.000 0.690 47 N CB -1.250 37.230 38.487 -0.013 0.000 0.991 47 N HN 0.514 nan 8.380 nan 0.000 0.552 48 G N -2.059 106.721 108.800 -0.034 0.000 2.267 48 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 48 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 48 G C 0.451 175.299 174.900 -0.087 0.000 0.998 48 G CA 0.536 45.605 45.100 -0.052 0.000 0.620 48 G HN 1.218 nan 8.290 nan 0.000 0.529 49 A N 0.038 122.801 122.820 -0.095 0.000 2.466 49 A HA 0.572 4.893 4.320 0.000 0.000 0.238 49 A C 0.539 177.986 177.584 -0.228 0.000 1.074 49 A CA 0.402 52.339 52.037 -0.167 0.000 0.774 49 A CB 0.176 19.101 19.000 -0.126 0.000 1.015 49 A HN 0.859 nan 8.150 nan 0.000 0.498 50 I N 1.626 121.927 120.570 -0.448 0.000 2.529 50 I HA 0.149 4.319 4.170 0.000 0.000 0.284 50 I C 0.260 176.141 176.117 -0.395 0.000 1.082 50 I CA 0.335 61.375 61.300 -0.433 0.000 1.406 50 I CB 0.785 38.348 38.000 -0.728 0.000 1.405 50 I HN 0.479 nan 8.210 nan 0.000 0.548 51 L N 7.110 128.260 121.223 -0.121 0.000 2.333 51 L HA 0.723 5.063 4.340 0.000 0.000 0.280 51 L C -0.376 176.519 176.870 0.040 0.000 1.004 51 L CA 0.044 54.856 54.840 -0.046 0.000 0.820 51 L CB 1.135 43.183 42.059 -0.017 0.000 1.247 51 L HN 0.851 nan 8.230 nan 0.000 0.416 52 S N 5.976 121.719 115.700 0.072 0.000 2.638 52 S HA 0.768 5.238 4.470 0.000 0.000 0.274 52 S C -3.081 171.533 174.600 0.024 0.000 1.157 52 S CA -1.230 57.049 58.200 0.132 0.000 0.826 52 S CB 2.124 65.526 63.200 0.337 0.000 1.139 52 S HN 0.516 nan 8.310 nan 0.000 0.474 53 P HA 0.237 nan 4.420 nan 0.000 0.269 53 P C 0.576 177.816 177.300 -0.101 0.000 1.215 53 P CA 0.292 63.371 63.100 -0.035 0.000 0.780 53 P CB -0.154 31.531 31.700 -0.025 0.000 0.898 54 G N 1.806 110.533 108.800 -0.122 0.000 2.559 54 G HA2 0.180 4.140 3.960 0.000 0.000 0.235 54 G HA3 0.180 4.140 3.960 0.000 0.000 0.235 54 G C -0.405 174.429 174.900 -0.110 0.000 1.266 54 G CA -0.354 44.619 45.100 -0.212 0.000 0.847 54 G HN 0.238 nan 8.290 nan 0.000 0.583 55 F N -0.091 119.895 119.950 0.061 0.000 2.459 55 F HA 0.357 4.885 4.527 0.000 0.000 0.346 55 F C 0.985 176.814 175.800 0.049 0.000 1.128 55 F CA -0.720 57.306 58.000 0.044 0.000 1.268 55 F CB 0.793 39.807 39.000 0.023 0.000 1.161 55 F HN 0.128 nan 8.300 nan 0.000 0.583 56 I N 2.567 123.285 120.570 0.247 0.000 2.359 56 I HA 0.137 4.307 4.170 0.000 0.000 0.284 56 I C -0.611 175.586 176.117 0.134 0.000 1.018 56 I CA -0.590 60.803 61.300 0.154 0.000 1.173 56 I CB 1.070 39.131 38.000 0.102 0.000 1.326 56 I HN 0.408 nan 8.210 nan 0.000 0.462 57 D N 6.418 126.904 120.400 0.143 0.000 2.411 57 D HA 0.124 4.764 4.640 0.000 0.000 0.225 57 D C 0.814 177.166 176.300 0.087 0.000 1.156 57 D CA -0.308 53.758 54.000 0.110 0.000 0.874 57 D CB 1.564 42.428 40.800 0.108 0.000 1.034 57 D HN 0.373 nan 8.370 nan 0.000 0.502 58 V N 2.065 122.001 119.914 0.037 0.000 3.563 58 V HA 0.248 4.368 4.120 0.000 0.000 0.299 58 V C 0.141 176.167 176.094 -0.113 0.000 1.290 58 V CA 0.002 62.267 62.300 -0.058 0.000 1.201 58 V CB -0.575 31.170 31.823 -0.130 0.000 1.045 58 V HN 0.362 nan 8.190 nan 0.000 0.425 59 Q N 1.057 120.852 119.800 -0.008 0.000 3.258 59 Q HA 0.596 4.936 4.340 0.000 0.000 0.214 59 Q C -1.727 174.329 176.000 0.094 0.000 0.873 59 Q CA -0.227 55.588 55.803 0.020 0.000 0.752 59 Q CB 1.282 30.051 28.738 0.052 0.000 1.396 59 Q HN 0.531 nan 8.270 nan 0.000 0.463 60 L N 3.179 124.480 121.223 0.131 0.000 2.404 60 L HA 0.632 4.972 4.340 0.000 0.000 0.272 60 L C -0.267 176.681 176.870 0.129 0.000 0.980 60 L CA 0.045 54.951 54.840 0.109 0.000 0.836 60 L CB 1.677 43.789 42.059 0.090 0.000 1.238 60 L HN 0.572 nan 8.230 nan 0.000 0.408 61 N N 3.057 121.823 118.700 0.109 0.000 2.368 61 N HA 0.292 5.032 4.740 0.000 0.000 0.176 61 N C 0.446 176.012 175.510 0.094 0.000 1.021 61 N CA 0.847 53.969 53.050 0.119 0.000 0.888 61 N CB 0.800 39.355 38.487 0.113 0.000 0.995 61 N HN 0.697 nan 8.380 nan 0.000 0.437 62 G N -0.148 108.678 108.800 0.044 0.000 2.355 62 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 62 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 62 G C -1.535 173.350 174.900 -0.024 0.000 1.507 62 G CA -0.539 44.571 45.100 0.017 0.000 0.823 62 G HN 0.300 nan 8.290 nan 0.000 0.569 63 C N -1.807 117.466 119.300 -0.046 0.000 3.312 63 C HA 0.884 5.344 4.460 0.000 0.000 0.332 63 C C 1.075 176.041 174.990 -0.041 0.000 1.340 63 C CA -0.060 58.927 59.018 -0.052 0.000 1.265 63 C CB 1.237 28.920 27.740 -0.095 0.000 1.563 63 C HN 2.952 nan 8.230 nan 0.000 0.471 64 G N 0.345 109.129 108.800 -0.027 0.000 2.295 64 G HA2 0.347 4.307 3.960 0.000 0.000 0.287 64 G HA3 0.347 4.307 3.960 0.000 0.000 0.287 64 G C 1.356 176.255 174.900 -0.001 0.000 1.055 64 G CA 1.195 46.286 45.100 -0.014 0.000 0.922 64 G HN 3.264 nan 8.290 nan 0.000 0.503 65 G N -3.039 105.763 108.800 0.004 0.000 2.225 65 G HA2 0.142 4.102 3.960 0.000 0.000 0.267 65 G HA3 0.142 4.102 3.960 0.000 0.000 0.267 65 G C 0.780 175.691 174.900 0.019 0.000 1.024 65 G CA 1.372 46.479 45.100 0.012 0.000 0.784 65 G HN 2.475 nan 8.290 nan 0.000 0.507 66 V N -4.780 115.148 119.914 0.023 0.000 3.087 66 V HA 0.905 5.026 4.120 0.000 0.000 0.306 66 V C -0.607 175.521 176.094 0.057 0.000 1.187 66 V CA -1.197 61.127 62.300 0.041 0.000 0.999 66 V CB 2.090 33.944 31.823 0.052 0.000 1.049 66 V HN 0.375 nan 8.190 nan 0.000 0.431 67 Q N 1.901 121.750 119.800 0.082 0.000 2.423 67 Q HA 0.587 4.927 4.340 0.000 0.000 0.278 67 Q C -1.591 174.523 176.000 0.190 0.000 1.097 67 Q CA -0.503 55.370 55.803 0.116 0.000 0.809 67 Q CB 3.267 32.054 28.738 0.081 0.000 1.391 67 Q HN 0.787 nan 8.270 nan 0.000 0.428 75 V N 3.998 123.720 119.914 -0.320 0.000 2.304 75 V HA 0.504 4.624 4.120 0.000 0.000 0.239 75 V C 0.029 175.972 176.094 -0.251 0.000 1.201 75 V CA 1.239 63.104 62.300 -0.726 0.000 1.254 75 V CB -1.054 30.302 31.823 -0.779 0.000 1.335 75 V HN 1.115 nan 8.190 nan 0.000 0.491 76 S N 3.782 119.508 115.700 0.044 0.000 2.697 76 S HA 0.528 4.998 4.470 0.000 0.000 0.289 76 S C 0.715 175.493 174.600 0.297 0.000 1.149 76 S CA -0.149 58.141 58.200 0.151 0.000 0.850 76 S CB 1.412 64.673 63.200 0.101 0.000 1.151 76 S HN 1.137 nan 8.310 nan 0.000 0.491 77 V N -1.401 118.666 119.914 0.255 0.000 2.871 77 V HA 0.048 4.168 4.120 0.000 0.000 0.256 77 V C 2.048 178.317 176.094 0.292 0.000 1.082 77 V CA 1.976 64.473 62.300 0.327 0.000 1.105 77 V CB -1.182 30.850 31.823 0.348 0.000 0.713 77 V HN 0.999 nan 8.190 nan 0.000 0.473 78 E N 0.839 121.165 120.200 0.210 0.000 2.106 78 E HA -0.185 4.165 4.350 0.000 0.000 0.192 78 E C 2.170 178.863 176.600 0.155 0.000 0.984 78 E CA 1.799 58.297 56.400 0.163 0.000 0.806 78 E CB -0.192 29.579 29.700 0.117 0.000 0.750 78 E HN 0.675 nan 8.360 nan 0.000 0.458 79 T N 1.350 116.014 114.554 0.183 0.000 2.708 79 T HA -0.148 4.202 4.350 0.000 0.000 0.266 79 T C 1.697 176.481 174.700 0.140 0.000 1.037 79 T CA 0.860 63.071 62.100 0.185 0.000 1.146 79 T CB -0.174 68.874 68.868 0.300 0.000 0.865 79 T HN 0.068 nan 8.240 nan 0.000 0.435 80 L N 1.782 123.079 121.223 0.123 0.000 2.079 80 L HA -0.107 4.234 4.340 0.000 0.000 0.210 80 L C 2.536 179.461 176.870 0.091 0.000 1.081 80 L CA 1.735 56.533 54.840 -0.070 0.000 0.752 80 L CB -0.805 41.022 42.059 -0.387 0.000 0.896 80 L HN 0.529 nan 8.230 nan 0.000 0.433 81 E N -1.524 118.794 120.200 0.198 0.000 2.299 81 E HA -0.115 4.235 4.350 0.000 0.000 0.193 81 E C 2.251 178.887 176.600 0.060 0.000 0.998 81 E CA 0.729 57.211 56.400 0.136 0.000 0.851 81 E CB -0.263 29.461 29.700 0.039 0.000 0.795 81 E HN 0.483 nan 8.360 nan 0.000 0.492 82 I N 0.926 121.531 120.570 0.057 0.000 2.286 82 I HA -0.195 3.975 4.170 0.000 0.000 0.245 82 I C 2.648 178.756 176.117 -0.016 0.000 1.104 82 I CA 0.994 62.309 61.300 0.026 0.000 1.397 82 I CB -0.167 37.854 38.000 0.035 0.000 1.072 82 I HN 0.096 nan 8.210 nan 0.000 0.417 83 M N -0.031 119.545 119.600 -0.041 0.000 2.108 83 M HA -0.273 4.207 4.480 0.000 0.000 0.261 83 M C 2.381 178.537 176.300 -0.241 0.000 1.066 83 M CA 1.855 57.048 55.300 -0.179 0.000 1.107 83 M CB -0.343 32.095 32.600 -0.270 0.000 1.356 83 M HN 0.172 nan 8.290 nan 0.000 0.406 84 Q N 1.045 120.801 119.800 -0.074 0.000 2.030 84 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 84 Q C 1.681 177.677 176.000 -0.006 0.000 0.986 84 Q CA 1.951 57.775 55.803 0.035 0.000 0.843 84 Q CB -0.145 28.705 28.738 0.186 0.000 0.904 84 Q HN 0.361 nan 8.270 nan 0.000 0.420 85 K N -0.336 120.061 120.400 -0.004 0.000 2.103 85 K HA -0.132 4.188 4.320 0.000 0.000 0.207 85 K C 2.040 178.631 176.600 -0.014 0.000 1.048 85 K CA 1.115 57.401 56.287 -0.003 0.000 0.930 85 K CB -0.286 32.215 32.500 0.002 0.000 0.716 85 K HN 0.330 nan 8.250 nan 0.000 0.444 86 A N 2.061 124.857 122.820 -0.040 0.000 1.855 86 A HA -0.182 4.138 4.320 0.000 0.000 0.215 86 A C 1.823 179.379 177.584 -0.047 0.000 1.191 86 A CA 1.532 53.543 52.037 -0.044 0.000 0.613 86 A CB -0.525 18.437 19.000 -0.064 0.000 0.829 86 A HN 0.220 nan 8.150 nan 0.000 0.442 87 N N 0.204 118.848 118.700 -0.094 0.000 2.192 87 N HA -0.178 4.562 4.740 0.000 0.000 0.188 87 N C 1.576 177.092 175.510 0.010 0.000 1.013 87 N CA 1.657 54.666 53.050 -0.068 0.000 0.863 87 N CB -0.435 37.971 38.487 -0.135 0.000 0.990 87 N HN 0.689 nan 8.380 nan 0.000 0.430 88 E N 0.757 120.964 120.200 0.013 0.000 2.110 88 E HA -0.099 4.251 4.350 0.000 0.000 0.193 88 E C 1.497 178.121 176.600 0.040 0.000 0.988 88 E CA 0.838 57.258 56.400 0.033 0.000 0.804 88 E CB -0.022 29.695 29.700 0.028 0.000 0.745 88 E HN 0.378 nan 8.360 nan 0.000 0.458 89 K N 0.456 120.876 120.400 0.032 0.000 2.519 89 K HA -0.055 4.265 4.320 0.000 0.000 0.196 89 K C 1.179 177.816 176.600 0.062 0.000 1.041 89 K CA 1.116 57.427 56.287 0.041 0.000 0.954 89 K CB 0.108 32.625 32.500 0.028 0.000 0.774 89 K HN 0.072 nan 8.250 nan 0.000 0.480 90 S N -1.491 114.255 115.700 0.076 0.000 2.843 90 S HA 0.331 4.801 4.470 0.000 0.000 0.249 90 S C 0.929 175.655 174.600 0.210 0.000 1.047 90 S CA -0.159 58.110 58.200 0.114 0.000 1.042 90 S CB 0.943 64.189 63.200 0.076 0.000 0.936 90 S HN 0.355 nan 8.310 nan 0.000 0.531 91 G N 0.553 109.451 108.800 0.163 0.000 2.205 91 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 91 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 91 G C 0.343 175.293 174.900 0.083 0.000 0.980 91 G CA -0.072 45.086 45.100 0.097 0.000 0.632 91 G HN 0.940 nan 8.290 nan 0.000 0.533 92 C N 2.793 122.223 119.300 0.217 0.000 2.349 92 C HA 0.672 5.132 4.460 0.000 0.000 0.348 92 C C 2.125 177.184 174.990 0.115 0.000 1.223 92 C CA 0.917 60.062 59.018 0.212 0.000 1.746 92 C CB -0.421 27.426 27.740 0.177 0.000 2.360 92 C HN 0.757 nan 8.230 nan 0.000 0.533 93 T N 1.877 116.486 114.554 0.092 0.000 3.044 93 T HA 0.224 4.574 4.350 0.000 0.000 0.250 93 T C 0.211 174.994 174.700 0.138 0.000 1.081 93 T CA 0.138 62.290 62.100 0.085 0.000 1.040 93 T CB -0.245 68.642 68.868 0.031 0.000 0.962 93 T HN 0.738 nan 8.240 nan 0.000 0.506 94 N N 0.695 119.495 118.700 0.167 0.000 2.277 94 N HA 0.624 5.364 4.740 0.000 0.000 0.286 94 N C -1.630 174.024 175.510 0.240 0.000 1.140 94 N CA -1.002 52.146 53.050 0.162 0.000 0.799 94 N CB 1.992 40.523 38.487 0.073 0.000 1.596 94 N HN 0.453 nan 8.380 nan 0.000 0.473 95 Y N -0.988 119.305 120.300 -0.012 0.000 2.764 95 Y HA 0.748 5.298 4.550 0.000 0.000 0.331 95 Y C -2.369 173.487 175.900 -0.073 0.000 1.280 95 Y CA -1.305 56.774 58.100 -0.035 0.000 1.065 95 Y CB 0.799 39.236 38.460 -0.038 0.000 1.319 95 Y HN 0.275 nan 8.280 nan 0.000 0.453 96 L N 3.846 125.041 121.223 -0.047 0.000 2.372 96 L HA 0.570 4.910 4.340 0.000 0.000 0.273 96 L C -2.656 174.217 176.870 0.005 0.000 0.989 96 L CA -2.355 52.390 54.840 -0.157 0.000 0.841 96 L CB 1.782 43.784 42.059 -0.095 0.000 1.225 96 L HN 0.479 nan 8.230 nan 0.000 0.414 97 P HA 0.132 nan 4.420 nan 0.000 0.271 97 P C -0.584 176.749 177.300 0.055 0.000 1.220 97 P CA -0.190 62.870 63.100 -0.065 0.000 0.768 97 P CB 0.738 32.106 31.700 -0.552 0.000 0.848 98 T N 4.317 118.970 114.554 0.165 0.000 2.799 98 T HA 0.378 4.728 4.350 0.000 0.000 0.286 98 T C 0.007 174.813 174.700 0.178 0.000 0.973 98 T CA -0.360 61.846 62.100 0.175 0.000 1.035 98 T CB 0.491 69.509 68.868 0.249 0.000 0.932 98 T HN 0.318 nan 8.240 nan 0.000 0.469 99 L N 5.216 126.487 121.223 0.081 0.000 2.353 99 L HA 0.449 4.789 4.340 0.000 0.000 0.270 99 L C -1.024 175.831 176.870 -0.026 0.000 1.003 99 L CA -0.896 53.998 54.840 0.090 0.000 0.862 99 L CB 0.561 42.690 42.059 0.117 0.000 1.221 99 L HN 0.518 nan 8.230 nan 0.000 0.430 100 I N 3.482 124.040 120.570 -0.021 0.000 2.312 100 I HA 0.465 4.635 4.170 0.000 0.000 0.291 100 I C 0.314 176.392 176.117 -0.065 0.000 1.031 100 I CA 0.114 61.380 61.300 -0.057 0.000 1.293 100 I CB 0.658 38.633 38.000 -0.042 0.000 1.403 100 I HN 0.537 nan 8.210 nan 0.000 0.484 101 T N 3.315 117.818 114.554 -0.084 0.000 2.843 101 T HA 0.290 4.640 4.350 0.000 0.000 0.337 101 T C 0.312 174.946 174.700 -0.109 0.000 1.754 101 T CA 0.056 62.103 62.100 -0.088 0.000 1.052 101 T CB 1.243 70.062 68.868 -0.082 0.000 1.588 101 T HN 0.736 nan 8.240 nan 0.000 0.493 102 T N -0.785 113.703 114.554 -0.109 0.000 3.043 102 T HA 0.313 4.663 4.350 0.000 0.000 0.272 102 T C 0.422 175.048 174.700 -0.122 0.000 0.990 102 T CA -0.107 61.913 62.100 -0.133 0.000 0.897 102 T CB 0.155 68.949 68.868 -0.124 0.000 1.111 102 T HN 0.427 nan 8.240 nan 0.000 0.529 103 S N 3.447 119.084 115.700 -0.105 0.000 2.437 103 S HA 0.114 4.584 4.470 0.000 0.000 0.304 103 S C 0.755 175.283 174.600 -0.120 0.000 1.167 103 S CA -0.507 57.632 58.200 -0.103 0.000 1.106 103 S CB 0.300 63.446 63.200 -0.091 0.000 1.099 103 S HN 0.328 nan 8.310 nan 0.000 0.524 104 D N 3.156 123.471 120.400 -0.141 0.000 2.228 104 D HA -0.163 4.477 4.640 0.000 0.000 0.203 104 D C 1.312 177.480 176.300 -0.220 0.000 0.988 104 D CA 1.337 55.220 54.000 -0.195 0.000 0.864 104 D CB 0.199 40.874 40.800 -0.210 0.000 0.928 104 D HN 0.583 nan 8.370 nan 0.000 0.469 105 E N 0.709 120.813 120.200 -0.159 0.000 2.046 105 E HA -0.019 4.331 4.350 0.000 0.000 0.190 105 E C 2.261 178.793 176.600 -0.113 0.000 0.982 105 E CA 0.110 56.426 56.400 -0.139 0.000 0.800 105 E CB -0.328 29.309 29.700 -0.104 0.000 0.756 105 E HN 0.212 nan 8.360 nan 0.000 0.449 106 L N 0.076 121.239 121.223 -0.100 0.000 2.131 106 L HA -0.148 4.193 4.340 0.000 0.000 0.210 106 L C 2.213 179.047 176.870 -0.060 0.000 1.092 106 L CA 1.047 55.833 54.840 -0.090 0.000 0.759 106 L CB -0.156 41.844 42.059 -0.098 0.000 0.903 106 L HN 0.299 nan 8.230 nan 0.000 0.435 107 M N -0.721 118.853 119.600 -0.043 0.000 2.086 107 M HA -0.257 4.223 4.480 0.000 0.000 0.261 107 M C 2.213 178.601 176.300 0.147 0.000 1.067 107 M CA 1.812 57.151 55.300 0.066 0.000 1.116 107 M CB -0.294 32.380 32.600 0.123 0.000 1.348 107 M HN 0.119 nan 8.290 nan 0.000 0.407 108 K N 0.000 120.400 120.400 0.001 0.000 2.063 108 K HA -0.249 4.071 4.320 0.000 0.000 0.208 108 K C 2.029 178.681 176.600 0.086 0.000 1.048 108 K CA 1.612 57.931 56.287 0.054 0.000 0.928 108 K CB -0.367 32.040 32.500 -0.156 0.000 0.713 108 K HN 0.439 nan 8.250 nan 0.000 0.442 109 Q N 0.522 120.332 119.800 0.017 0.000 2.084 109 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 109 Q C 2.104 178.129 176.000 0.040 0.000 0.978 109 Q CA 1.749 57.559 55.803 0.011 0.000 0.844 109 Q CB -0.227 28.489 28.738 -0.038 0.000 0.898 109 Q HN 0.379 nan 8.270 nan 0.000 0.426 110 G N 0.365 109.188 108.800 0.038 0.000 2.480 110 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 110 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 110 G C 1.444 176.437 174.900 0.155 0.000 1.200 110 G CA 1.040 46.196 45.100 0.093 0.000 0.782 110 G HN 0.300 nan 8.290 nan 0.000 0.554 111 V N 0.762 120.772 119.914 0.159 0.000 2.324 111 V HA -0.226 3.894 4.120 0.000 0.000 0.250 111 V C 2.853 179.019 176.094 0.119 0.000 1.060 111 V CA 2.398 64.779 62.300 0.134 0.000 1.042 111 V CB -0.470 31.458 31.823 0.176 0.000 0.650 111 V HN 0.419 nan 8.190 nan 0.000 0.450 112 R N -0.448 120.127 120.500 0.126 0.000 2.066 112 R HA -0.130 4.210 4.340 0.000 0.000 0.232 112 R C 2.265 178.631 176.300 0.110 0.000 1.131 112 R CA 1.803 57.965 56.100 0.102 0.000 0.955 112 R CB -0.355 29.995 30.300 0.084 0.000 0.851 112 R HN 0.387 nan 8.270 nan 0.000 0.432 113 V N 1.310 121.300 119.914 0.128 0.000 2.287 113 V HA -0.302 3.818 4.120 0.000 0.000 0.248 113 V C 2.438 178.651 176.094 0.198 0.000 1.053 113 V CA 2.055 64.456 62.300 0.168 0.000 1.027 113 V CB -0.446 31.499 31.823 0.205 0.000 0.646 113 V HN 0.409 nan 8.190 nan 0.000 0.447 114 M N -0.081 119.625 119.600 0.178 0.000 2.108 114 M HA -0.186 4.295 4.480 0.000 0.000 0.261 114 M C 2.209 178.598 176.300 0.147 0.000 1.066 114 M CA 1.892 57.268 55.300 0.126 0.000 1.107 114 M CB -0.647 31.990 32.600 0.061 0.000 1.356 114 M HN 0.121 nan 8.290 nan 0.000 0.406 115 R N -0.482 120.085 120.500 0.111 0.000 2.091 115 R HA -0.164 4.176 4.340 0.000 0.000 0.238 115 R C 2.119 178.476 176.300 0.094 0.000 1.136 115 R CA 1.629 57.781 56.100 0.085 0.000 0.959 115 R CB -0.271 30.067 30.300 0.062 0.000 0.856 115 R HN 0.410 nan 8.270 nan 0.000 0.437 116 E N -0.432 119.835 120.200 0.112 0.000 2.077 116 E HA -0.218 4.132 4.350 0.000 0.000 0.193 116 E C 1.662 178.325 176.600 0.105 0.000 0.989 116 E CA 1.115 57.571 56.400 0.093 0.000 0.800 116 E CB -0.279 29.482 29.700 0.102 0.000 0.746 116 E HN 0.401 nan 8.360 nan 0.000 0.452 117 Y N 0.786 121.120 120.300 0.057 0.000 2.163 117 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 117 Y C 2.107 178.036 175.900 0.048 0.000 1.136 117 Y CA 0.954 59.111 58.100 0.095 0.000 1.147 117 Y CB -0.297 38.237 38.460 0.124 0.000 0.987 117 Y HN -0.025 nan 8.280 nan 0.000 0.509 118 L N 0.469 121.836 121.223 0.240 0.000 2.129 118 L HA -0.208 4.132 4.340 0.000 0.000 0.212 118 L C 2.576 179.429 176.870 -0.027 0.000 1.087 118 L CA 1.948 56.860 54.840 0.120 0.000 0.757 118 L CB -1.613 40.508 42.059 0.103 0.000 0.896 118 L HN 0.416 nan 8.230 nan 0.000 0.434 119 A N -1.377 121.412 122.820 -0.052 0.000 1.929 119 A HA -0.160 4.160 4.320 0.000 0.000 0.216 119 A C 2.337 179.810 177.584 -0.186 0.000 1.176 119 A CA 1.313 53.297 52.037 -0.088 0.000 0.628 119 A CB -0.233 18.732 19.000 -0.058 0.000 0.816 119 A HN 0.389 nan 8.150 nan 0.000 0.444 120 K N -0.961 119.243 120.400 -0.327 0.000 2.098 120 K HA 0.007 4.327 4.320 0.000 0.000 0.203 120 K C -0.179 175.938 176.600 -0.804 0.000 1.051 120 K CA 0.793 56.721 56.287 -0.599 0.000 0.957 120 K CB 0.004 32.001 32.500 -0.839 0.000 0.738 120 K HN 0.532 nan 8.250 nan 0.000 0.447 121 H N 1.184 120.015 119.070 -0.398 0.000 2.645 121 H HA 0.246 4.802 4.556 0.000 0.000 0.257 121 H C -2.527 172.686 175.328 -0.192 0.000 1.269 121 H CA -2.482 53.343 56.048 -0.371 0.000 1.409 121 H CB 0.618 29.960 29.762 -0.699 0.000 1.434 121 H HN 0.106 nan 8.280 nan 0.000 0.505 122 P HA -0.019 nan 4.420 nan 0.000 0.275 122 P C 0.123 177.448 177.300 0.042 0.000 1.228 122 P CA -0.256 62.849 63.100 0.009 0.000 0.786 122 P CB 0.969 32.663 31.700 -0.010 0.000 0.927 123 N N 0.385 119.110 118.700 0.041 0.000 2.725 123 N HA -0.182 4.558 4.740 0.000 0.000 0.251 123 N C 0.322 175.871 175.510 0.065 0.000 1.031 123 N CA 0.929 54.004 53.050 0.040 0.000 0.720 123 N CB -1.199 37.304 38.487 0.027 0.000 0.930 123 N HN 0.633 nan 8.380 nan 0.000 0.543 124 Q N -0.399 119.459 119.800 0.097 0.000 2.423 124 Q HA 0.548 4.888 4.340 0.000 0.000 0.201 124 Q C -0.204 175.815 176.000 0.033 0.000 0.842 124 Q CA -0.042 55.840 55.803 0.133 0.000 0.507 124 Q CB 0.126 28.996 28.738 0.220 0.000 3.343 124 Q HN 0.312 nan 8.270 nan 0.000 0.254 125 A N 1.769 124.582 122.820 -0.011 0.000 2.484 125 A HA 0.156 4.477 4.320 0.000 0.000 0.268 125 A C 0.676 178.085 177.584 -0.291 0.000 1.114 125 A CA 0.222 51.888 52.037 -0.620 0.000 0.780 125 A CB -0.360 18.060 19.000 -0.966 0.000 1.061 125 A HN 0.540 nan 8.150 nan 0.000 0.505 126 L N 2.590 123.630 121.223 -0.306 0.000 2.179 126 L HA 0.222 4.562 4.340 0.000 0.000 0.208 126 L C 1.385 178.172 176.870 -0.139 0.000 1.096 126 L CA 1.040 55.788 54.840 -0.154 0.000 0.779 126 L CB -0.390 41.595 42.059 -0.124 0.000 0.922 126 L HN 0.876 nan 8.230 nan 0.000 0.443 127 G N -1.202 107.476 108.800 -0.204 0.000 2.322 127 G HA2 0.282 4.242 3.960 0.000 0.000 0.295 127 G HA3 0.282 4.242 3.960 0.000 0.000 0.295 127 G C -1.586 173.227 174.900 -0.146 0.000 1.369 127 G CA -0.867 44.149 45.100 -0.140 0.000 0.821 127 G HN -0.159 nan 8.290 nan 0.000 0.536 128 L N 0.392 121.569 121.223 -0.076 0.000 2.418 128 L HA 0.476 4.816 4.340 0.000 0.000 0.265 128 L C -0.096 176.796 176.870 0.036 0.000 1.143 128 L CA -0.723 54.102 54.840 -0.024 0.000 0.809 128 L CB 1.271 43.343 42.059 0.021 0.000 1.124 128 L HN 0.745 nan 8.230 nan 0.000 0.456 129 H N 3.425 122.472 119.070 -0.037 0.000 2.887 129 H HA 0.396 4.952 4.556 0.000 0.000 0.300 129 H C -1.190 174.152 175.328 0.022 0.000 1.038 129 H CA -0.516 55.515 56.048 -0.028 0.000 1.352 129 H CB 0.572 30.313 29.762 -0.035 0.000 1.473 129 H HN 0.369 nan 8.280 nan 0.000 0.503 130 L N 4.482 125.585 121.223 -0.200 0.000 2.278 130 L HA 0.288 4.629 4.340 0.000 0.000 0.287 130 L C 0.311 176.994 176.870 -0.312 0.000 1.072 130 L CA -0.170 54.546 54.840 -0.206 0.000 0.819 130 L CB 0.840 42.861 42.059 -0.062 0.000 1.176 130 L HN 0.636 nan 8.230 nan 0.000 0.435 131 E N 2.715 122.724 120.200 -0.318 0.000 2.151 131 E HA 0.608 4.958 4.350 0.000 0.000 0.275 131 E C -0.013 176.517 176.600 -0.118 0.000 0.936 131 E CA -0.107 56.173 56.400 -0.200 0.000 0.777 131 E CB 1.493 31.089 29.700 -0.174 0.000 1.108 131 E HN 0.713 nan 8.360 nan 0.000 0.401 132 G N 4.382 113.143 108.800 -0.065 0.000 2.707 132 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 132 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 132 G C -2.119 172.680 174.900 -0.168 0.000 1.315 132 G CA -0.390 44.653 45.100 -0.096 0.000 0.832 132 G HN 0.498 nan 8.290 nan 0.000 0.573 133 P HA 0.029 nan 4.420 nan 0.000 0.217 133 P C 0.909 178.108 177.300 -0.169 0.000 1.154 133 P CA 1.076 63.987 63.100 -0.315 0.000 0.841 133 P CB 0.031 31.432 31.700 -0.498 0.000 0.790 134 W N 1.781 123.088 121.300 0.012 0.000 1.033 134 W HA 0.072 4.732 4.660 0.000 0.000 0.559 134 W C 0.657 177.193 176.519 0.027 0.000 0.565 134 W CA 0.325 57.682 57.345 0.019 0.000 2.703 134 W CB -1.647 27.828 29.460 0.024 0.000 0.840 134 W HN 0.025 nan 8.180 nan 0.000 0.198 135 L N 0.309 121.635 121.223 0.172 0.000 2.585 135 L HA 0.421 4.761 4.340 0.000 0.000 0.260 135 L C 0.801 177.741 176.870 0.118 0.000 1.085 135 L CA -0.739 54.184 54.840 0.139 0.000 0.913 135 L CB 0.868 42.964 42.059 0.062 0.000 1.638 135 L HN -0.072 nan 8.230 nan 0.000 0.531 136 N N 0.332 119.097 118.700 0.108 0.000 2.716 136 N HA 0.319 5.059 4.740 0.000 0.000 0.245 136 N C -1.564 173.992 175.510 0.076 0.000 1.495 136 N CA -0.197 52.903 53.050 0.083 0.000 0.759 136 N CB 0.657 39.191 38.487 0.078 0.000 1.261 136 N HN 0.230 nan 8.380 nan 0.000 0.515 154 A N 0.126 123.012 122.820 0.111 0.000 1.897 154 A HA 0.217 4.537 4.320 0.000 0.000 0.215 154 A C 1.983 179.654 177.584 0.145 0.000 1.181 154 A CA 1.595 53.689 52.037 0.096 0.000 0.620 154 A CB -0.493 18.534 19.000 0.045 0.000 0.821 154 A HN 0.613 nan 8.150 nan 0.000 0.443 155 L N 0.417 121.727 121.223 0.146 0.000 1.970 155 L HA -0.158 4.182 4.340 0.000 0.000 0.212 155 L C 2.585 179.619 176.870 0.273 0.000 1.071 155 L CA 2.262 57.208 54.840 0.177 0.000 0.751 155 L CB -1.130 40.947 42.059 0.031 0.000 0.889 155 L HN 0.277 nan 8.230 nan 0.000 0.432 156 V N 0.614 120.724 119.914 0.327 0.000 2.231 156 V HA -0.366 3.754 4.120 0.000 0.000 0.250 156 V C 2.293 178.494 176.094 0.179 0.000 1.058 156 V CA 2.330 64.812 62.300 0.303 0.000 1.022 156 V CB -0.848 31.121 31.823 0.243 0.000 0.640 156 V HN 0.417 nan 8.190 nan 0.000 0.445 157 D N -0.644 119.851 120.400 0.159 0.000 2.123 157 D HA -0.193 4.447 4.640 0.000 0.000 0.196 157 D C 1.813 178.194 176.300 0.134 0.000 0.992 157 D CA 1.458 55.530 54.000 0.120 0.000 0.833 157 D CB -0.363 40.503 40.800 0.111 0.000 0.954 157 D HN 0.481 nan 8.370 nan 0.000 0.455 158 F N 1.175 121.151 119.950 0.044 0.000 2.095 158 F HA -0.134 4.393 4.527 0.000 0.000 0.298 158 F C 1.840 177.660 175.800 0.032 0.000 1.104 158 F CA 1.259 59.275 58.000 0.027 0.000 1.232 158 F CB -0.538 38.468 39.000 0.011 0.000 0.987 158 F HN -0.069 nan 8.300 nan 0.000 0.475 159 L N -0.459 120.626 121.223 -0.230 0.000 2.042 159 L HA -0.318 4.022 4.340 0.000 0.000 0.210 159 L C 2.642 179.381 176.870 -0.219 0.000 1.076 159 L CA 1.621 56.270 54.840 -0.319 0.000 0.749 159 L CB -1.162 40.877 42.059 -0.033 0.000 0.893 159 L HN 0.305 nan 8.230 nan 0.000 0.432 160 C N -0.202 119.044 119.300 -0.090 0.000 2.440 160 C HA -0.105 4.355 4.460 0.000 0.000 0.278 160 C C 2.541 177.482 174.990 -0.081 0.000 1.295 160 C CA 0.338 59.321 59.018 -0.058 0.000 1.738 160 C CB -0.828 26.908 27.740 -0.007 0.000 1.987 160 C HN 0.531 nan 8.230 nan 0.000 0.492 161 E N 1.345 121.489 120.200 -0.093 0.000 2.085 161 E HA -0.155 4.195 4.350 0.000 0.000 0.194 161 E C 0.855 177.388 176.600 -0.111 0.000 0.994 161 E CA 1.006 57.365 56.400 -0.068 0.000 0.801 161 E CB -0.209 29.480 29.700 -0.018 0.000 0.743 161 E HN 0.682 nan 8.360 nan 0.000 0.453 162 N N 0.149 118.711 118.700 -0.229 0.000 2.376 162 N HA 0.182 4.922 4.740 0.000 0.000 0.249 162 N C 0.470 175.886 175.510 -0.157 0.000 1.140 162 N CA 0.217 53.145 53.050 -0.205 0.000 0.870 162 N CB 1.073 39.365 38.487 -0.325 0.000 1.124 162 N HN 0.063 nan 8.380 nan 0.000 0.505 163 A N 1.343 124.095 122.820 -0.115 0.000 2.070 163 A HA -0.186 4.134 4.320 0.000 0.000 0.220 163 A C 1.921 179.469 177.584 -0.059 0.000 1.159 163 A CA 1.278 53.267 52.037 -0.079 0.000 0.656 163 A CB -0.168 18.799 19.000 -0.054 0.000 0.800 163 A HN 0.372 nan 8.150 nan 0.000 0.453 164 D N 0.145 120.514 120.400 -0.052 0.000 2.264 164 D HA -0.129 4.511 4.640 0.000 0.000 0.208 164 D C 1.438 177.718 176.300 -0.034 0.000 0.966 164 D CA 1.864 55.843 54.000 -0.036 0.000 0.864 164 D CB -0.576 40.209 40.800 -0.025 0.000 0.933 164 D HN 0.665 nan 8.370 nan 0.000 0.499 165 V N -2.584 117.305 119.914 -0.041 0.000 3.477 165 V HA 0.350 4.470 4.120 0.000 0.000 0.297 165 V C 0.802 176.870 176.094 -0.042 0.000 1.433 165 V CA -0.572 61.710 62.300 -0.031 0.000 1.052 165 V CB -0.211 31.607 31.823 -0.008 0.000 0.895 165 V HN -0.031 nan 8.190 nan 0.000 0.438 166 I N 2.033 122.568 120.570 -0.058 0.000 2.307 166 I HA 0.277 4.447 4.170 0.000 0.000 0.287 166 I C 1.363 177.453 176.117 -0.045 0.000 1.054 166 I CA -0.088 61.181 61.300 -0.052 0.000 1.218 166 I CB 1.360 39.313 38.000 -0.078 0.000 1.398 166 I HN 0.044 nan 8.210 nan 0.000 0.475 167 T N 4.774 119.301 114.554 -0.046 0.000 2.812 167 T HA -0.067 4.283 4.350 0.000 0.000 0.264 167 T C 0.581 175.245 174.700 -0.061 0.000 1.042 167 T CA 1.130 63.192 62.100 -0.064 0.000 1.140 167 T CB -0.009 68.803 68.868 -0.093 0.000 0.870 167 T HN 0.654 nan 8.240 nan 0.000 0.445 168 K N 0.327 120.718 120.400 -0.014 0.000 2.568 168 K HA 0.588 4.908 4.320 0.000 0.000 0.273 168 K C -1.577 175.119 176.600 0.158 0.000 0.951 168 K CA -1.093 55.203 56.287 0.016 0.000 0.854 168 K CB 2.186 34.608 32.500 -0.130 0.000 1.424 168 K HN -0.002 nan 8.250 nan 0.000 0.427 169 V N -1.245 118.754 119.914 0.143 0.000 2.656 169 V HA 0.641 4.762 4.120 0.000 0.000 0.307 169 V C -0.978 175.242 176.094 0.210 0.000 1.051 169 V CA -0.345 62.049 62.300 0.157 0.000 0.893 169 V CB 1.753 33.664 31.823 0.147 0.000 0.999 169 V HN 0.840 nan 8.190 nan 0.000 0.426 170 T N 7.087 121.770 114.554 0.215 0.000 2.767 170 T HA 0.801 5.151 4.350 0.000 0.000 0.284 170 T C -0.488 174.350 174.700 0.230 0.000 0.973 170 T CA -0.228 62.023 62.100 0.251 0.000 0.996 170 T CB 0.898 69.949 68.868 0.306 0.000 0.927 170 T HN 1.135 nan 8.240 nan 0.000 0.456 171 L N 0.420 121.783 121.223 0.234 0.000 2.409 171 L HA 0.994 5.334 4.340 0.000 0.000 0.255 171 L C -0.609 176.372 176.870 0.185 0.000 1.027 171 L CA -1.678 53.316 54.840 0.257 0.000 0.834 171 L CB 1.077 43.330 42.059 0.322 0.000 1.426 171 L HN 0.544 nan 8.230 nan 0.000 0.411 172 A N 1.372 124.297 122.820 0.174 0.000 2.269 172 A HA 0.711 5.031 4.320 0.000 0.000 0.302 172 A C -1.606 176.003 177.584 0.042 0.000 1.266 172 A CA -1.326 50.776 52.037 0.108 0.000 0.894 172 A CB -0.047 19.022 19.000 0.116 0.000 1.147 172 A HN 0.748 nan 8.150 nan 0.000 0.537 173 P HA -0.222 nan 4.420 nan 0.000 0.220 173 P C 0.456 177.713 177.300 -0.071 0.000 1.144 173 P CA 1.502 64.564 63.100 -0.064 0.000 0.800 173 P CB 0.331 31.959 31.700 -0.119 0.000 0.772 174 E N -0.129 120.046 120.200 -0.042 0.000 2.112 174 E HA -0.033 4.317 4.350 0.000 0.000 0.190 174 E C 1.903 178.486 176.600 -0.027 0.000 0.979 174 E CA 0.952 57.330 56.400 -0.037 0.000 0.814 174 E CB -0.899 28.790 29.700 -0.019 0.000 0.762 174 E HN 0.188 nan 8.360 nan 0.000 0.460 175 M N 0.885 120.486 119.600 0.001 0.000 2.682 175 M HA 0.144 4.624 4.480 0.000 0.000 0.235 175 M C -0.322 175.948 176.300 -0.048 0.000 1.114 175 M CA 0.297 55.614 55.300 0.028 0.000 1.053 175 M CB -0.356 32.314 32.600 0.117 0.000 1.599 175 M HN -0.147 nan 8.290 nan 0.000 0.520 176 V N 0.344 120.167 119.914 -0.150 0.000 2.760 176 V HA 0.424 4.544 4.120 0.000 0.000 0.309 176 V C -2.331 173.608 176.094 -0.258 0.000 1.077 176 V CA -1.650 60.445 62.300 -0.342 0.000 0.910 176 V CB 2.357 33.857 31.823 -0.537 0.000 1.008 176 V HN 0.087 nan 8.190 nan 0.000 0.424 177 P HA 0.269 nan 4.420 nan 0.000 0.272 177 P C 0.598 177.792 177.300 -0.177 0.000 1.223 177 P CA -0.084 62.914 63.100 -0.170 0.000 0.784 177 P CB 0.876 32.491 31.700 -0.142 0.000 0.923 178 A N 2.308 125.057 122.820 -0.118 0.000 1.969 178 A HA -0.172 4.149 4.320 0.000 0.000 0.218 178 A C 1.773 179.302 177.584 -0.091 0.000 1.169 178 A CA 1.237 53.215 52.037 -0.098 0.000 0.635 178 A CB -0.810 18.151 19.000 -0.065 0.000 0.810 178 A HN 0.547 nan 8.150 nan 0.000 0.445 179 E N 0.170 120.320 120.200 -0.084 0.000 2.118 179 E HA -0.134 4.217 4.350 0.000 0.000 0.195 179 E C 2.088 178.638 176.600 -0.083 0.000 0.992 179 E CA 1.288 57.649 56.400 -0.065 0.000 0.804 179 E CB -0.927 28.743 29.700 -0.049 0.000 0.741 179 E HN 0.406 nan 8.360 nan 0.000 0.458 180 V N 1.543 121.369 119.914 -0.147 0.000 2.358 180 V HA -0.208 3.912 4.120 0.000 0.000 0.246 180 V C 2.403 178.395 176.094 -0.170 0.000 1.047 180 V CA 1.306 63.484 62.300 -0.202 0.000 1.035 180 V CB -0.403 31.150 31.823 -0.451 0.000 0.658 180 V HN 0.177 nan 8.190 nan 0.000 0.452 181 I N -0.422 120.050 120.570 -0.163 0.000 2.252 181 I HA -0.197 3.973 4.170 0.000 0.000 0.245 181 I C 2.560 178.655 176.117 -0.037 0.000 1.102 181 I CA 1.374 62.620 61.300 -0.091 0.000 1.385 181 I CB -0.311 37.646 38.000 -0.073 0.000 1.064 181 I HN 0.242 nan 8.210 nan 0.000 0.414 182 S N 0.547 116.225 115.700 -0.036 0.000 2.348 182 S HA -0.184 4.286 4.470 0.000 0.000 0.221 182 S C 1.969 176.565 174.600 -0.007 0.000 1.033 182 S CA 1.254 59.446 58.200 -0.013 0.000 1.010 182 S CB -0.173 63.019 63.200 -0.014 0.000 0.891 182 S HN 0.326 nan 8.310 nan 0.000 0.442 183 K N 0.472 120.864 120.400 -0.012 0.000 2.044 183 K HA -0.125 4.196 4.320 0.000 0.000 0.210 183 K C 1.954 178.560 176.600 0.009 0.000 1.049 183 K CA 1.138 57.426 56.287 0.001 0.000 0.927 183 K CB -0.372 32.133 32.500 0.007 0.000 0.713 183 K HN 0.159 nan 8.250 nan 0.000 0.443 184 L N 0.681 121.912 121.223 0.013 0.000 2.012 184 L HA -0.169 4.171 4.340 0.000 0.000 0.210 184 L C 2.423 179.304 176.870 0.018 0.000 1.073 184 L CA 1.898 56.754 54.840 0.027 0.000 0.748 184 L CB -1.294 40.794 42.059 0.048 0.000 0.891 184 L HN 0.176 nan 8.230 nan 0.000 0.431 185 A N -0.699 122.132 122.820 0.018 0.000 1.972 185 A HA -0.188 4.132 4.320 0.000 0.000 0.219 185 A C 2.074 179.664 177.584 0.012 0.000 1.169 185 A CA 1.648 53.696 52.037 0.019 0.000 0.635 185 A CB -0.525 18.491 19.000 0.027 0.000 0.810 185 A HN 0.539 nan 8.150 nan 0.000 0.446 186 N N 0.273 118.978 118.700 0.008 0.000 2.331 186 N HA -0.024 4.716 4.740 0.000 0.000 0.180 186 N C 1.629 177.140 175.510 0.001 0.000 1.019 186 N CA 1.128 54.181 53.050 0.005 0.000 0.881 186 N CB -0.308 38.182 38.487 0.005 0.000 0.972 186 N HN 0.463 nan 8.380 nan 0.000 0.435 187 A N 0.392 123.212 122.820 0.000 0.000 2.239 187 A HA 0.290 4.610 4.320 0.000 0.000 0.209 187 A C 1.557 179.134 177.584 -0.012 0.000 1.171 187 A CA 0.994 53.026 52.037 -0.007 0.000 0.768 187 A CB -0.448 18.546 19.000 -0.011 0.000 0.790 187 A HN 0.344 nan 8.150 nan 0.000 0.478 188 G N -1.213 107.583 108.800 -0.008 0.000 2.157 188 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 188 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 188 G C 0.126 175.015 174.900 -0.018 0.000 0.979 188 G CA 0.195 45.287 45.100 -0.013 0.000 0.650 188 G HN 0.474 nan 8.290 nan 0.000 0.529 189 I N 0.917 121.479 120.570 -0.013 0.000 2.519 189 I HA 0.334 4.504 4.170 0.000 0.000 0.287 189 I C 0.928 177.039 176.117 -0.009 0.000 1.047 189 I CA -0.853 60.438 61.300 -0.015 0.000 1.381 189 I CB 1.564 39.563 38.000 -0.001 0.000 1.417 189 I HN -0.141 nan 8.210 nan 0.000 0.540 190 V N 7.139 127.034 119.914 -0.032 0.000 2.405 190 V HA 0.084 4.204 4.120 0.000 0.000 0.264 190 V C 0.214 176.313 176.094 0.008 0.000 1.048 190 V CA -0.353 61.926 62.300 -0.034 0.000 0.966 190 V CB 1.064 32.807 31.823 -0.133 0.000 1.015 190 V HN 0.364 nan 8.190 nan 0.000 0.477 191 V N 5.080 125.031 119.914 0.062 0.000 2.406 191 V HA 0.401 4.521 4.120 0.000 0.000 0.272 191 V C 0.408 176.596 176.094 0.158 0.000 1.043 191 V CA 0.024 62.386 62.300 0.103 0.000 0.915 191 V CB 1.499 33.380 31.823 0.096 0.000 0.988 191 V HN 0.848 nan 8.190 nan 0.000 0.466 192 S N 3.981 119.788 115.700 0.179 0.000 2.501 192 S HA 0.809 5.279 4.470 0.000 0.000 0.301 192 S C -0.115 174.623 174.600 0.230 0.000 1.096 192 S CA -0.285 58.070 58.200 0.258 0.000 1.063 192 S CB 1.524 64.885 63.200 0.268 0.000 1.042 192 S HN 1.106 nan 8.310 nan 0.000 0.494 193 A N 2.820 125.781 122.820 0.235 0.000 2.309 193 A HA 0.841 5.161 4.320 0.000 0.000 0.298 193 A C 0.555 178.218 177.584 0.133 0.000 1.165 193 A CA 0.038 52.180 52.037 0.175 0.000 0.821 193 A CB 0.119 19.232 19.000 0.189 0.000 1.102 193 A HN 1.463 nan 8.150 nan 0.000 0.500 194 G N 0.250 109.122 108.800 0.120 0.000 2.489 194 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 194 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 194 G C -0.579 174.416 174.900 0.158 0.000 1.487 194 G CA -0.544 44.599 45.100 0.072 0.000 0.795 194 G HN 1.133 nan 8.290 nan 0.000 0.513 195 H N -1.518 117.636 119.070 0.140 0.000 2.604 195 H HA -0.149 4.407 4.556 0.000 0.000 0.321 195 H C 0.571 175.955 175.328 0.093 0.000 1.132 195 H CA 1.635 57.762 56.048 0.133 0.000 1.129 195 H CB -1.209 28.632 29.762 0.132 0.000 1.526 195 H HN 0.892 nan 8.280 nan 0.000 0.415 196 S N -0.261 115.515 115.700 0.127 0.000 2.671 196 S HA 0.444 4.914 4.470 0.000 0.000 0.299 196 S C 0.574 175.201 174.600 0.045 0.000 1.116 196 S CA -0.710 57.541 58.200 0.084 0.000 0.912 196 S CB 2.178 65.414 63.200 0.059 0.000 1.130 196 S HN 0.476 nan 8.310 nan 0.000 0.501 197 N N 0.961 119.674 118.700 0.022 0.000 2.365 197 N HA 0.258 4.998 4.740 0.000 0.000 0.257 197 N C -0.096 175.405 175.510 -0.015 0.000 1.287 197 N CA -0.179 52.869 53.050 -0.004 0.000 0.882 197 N CB 0.894 39.375 38.487 -0.010 0.000 1.250 197 N HN 0.749 nan 8.380 nan 0.000 0.507 198 A N 0.742 123.552 122.820 -0.016 0.000 2.483 198 A HA 0.310 4.630 4.320 0.000 0.000 0.238 198 A C 0.941 178.502 177.584 -0.039 0.000 1.070 198 A CA 0.126 52.140 52.037 -0.037 0.000 0.770 198 A CB 0.035 18.998 19.000 -0.063 0.000 1.008 198 A HN 0.405 nan 8.150 nan 0.000 0.497 199 T N 0.391 114.917 114.554 -0.045 0.000 2.824 199 T HA 0.364 4.714 4.350 0.000 0.000 0.277 199 T C 1.206 175.874 174.700 -0.053 0.000 0.975 199 T CA -0.006 62.073 62.100 -0.036 0.000 0.966 199 T CB 0.564 69.413 68.868 -0.032 0.000 1.054 199 T HN 0.679 nan 8.240 nan 0.000 0.533 200 L N 0.566 121.768 121.223 -0.036 0.000 2.012 200 L HA -0.027 4.313 4.340 0.000 0.000 0.210 200 L C 2.552 179.379 176.870 -0.071 0.000 1.073 200 L CA 1.811 56.627 54.840 -0.041 0.000 0.748 200 L CB -0.600 41.454 42.059 -0.009 0.000 0.891 200 L HN 0.688 nan 8.230 nan 0.000 0.431 201 K N 0.060 120.426 120.400 -0.056 0.000 2.032 201 K HA -0.190 4.130 4.320 0.000 0.000 0.209 201 K C 1.977 178.518 176.600 -0.099 0.000 1.048 201 K CA 2.027 58.276 56.287 -0.062 0.000 0.927 201 K CB -0.319 32.156 32.500 -0.041 0.000 0.712 201 K HN 0.420 nan 8.250 nan 0.000 0.441 202 E N 0.126 120.266 120.200 -0.099 0.000 2.058 202 E HA -0.236 4.114 4.350 0.000 0.000 0.194 202 E C 2.071 178.548 176.600 -0.206 0.000 0.997 202 E CA 1.245 57.572 56.400 -0.120 0.000 0.801 202 E CB -0.216 29.429 29.700 -0.092 0.000 0.746 202 E HN 0.385 nan 8.360 nan 0.000 0.450 203 A N 1.588 124.255 122.820 -0.255 0.000 1.883 203 A HA -0.250 4.070 4.320 0.000 0.000 0.217 203 A C 1.991 179.090 177.584 -0.810 0.000 1.186 203 A CA 1.630 53.371 52.037 -0.494 0.000 0.624 203 A CB -0.376 18.398 19.000 -0.377 0.000 0.822 203 A HN 0.048 nan 8.150 nan 0.000 0.444 204 K N -0.529 119.600 120.400 -0.451 0.000 2.103 204 K HA -0.100 4.220 4.320 0.000 0.000 0.207 204 K C 2.267 178.748 176.600 -0.198 0.000 1.048 204 K CA 1.043 57.167 56.287 -0.270 0.000 0.930 204 K CB -0.309 32.159 32.500 -0.053 0.000 0.716 204 K HN 0.475 nan 8.250 nan 0.000 0.444 205 A N 0.946 123.654 122.820 -0.187 0.000 1.902 205 A HA -0.097 4.223 4.320 0.000 0.000 0.217 205 A C 2.362 179.875 177.584 -0.120 0.000 1.181 205 A CA 1.903 53.871 52.037 -0.115 0.000 0.623 205 A CB -1.007 17.931 19.000 -0.102 0.000 0.818 205 A HN 0.434 nan 8.150 nan 0.000 0.443 206 G N -1.484 107.184 108.800 -0.220 0.000 2.443 206 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 206 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 206 G C 1.229 176.130 174.900 0.000 0.000 1.131 206 G CA 0.968 45.976 45.100 -0.153 0.000 0.775 206 G HN 0.392 nan 8.290 nan 0.000 0.547 207 F N 0.917 120.863 119.950 -0.007 0.000 2.163 207 F HA 0.186 4.713 4.527 0.000 0.000 0.297 207 F C 2.755 178.553 175.800 -0.002 0.000 1.094 207 F CA 0.421 58.420 58.000 -0.001 0.000 1.290 207 F CB -0.655 38.341 39.000 -0.006 0.000 1.017 207 F HN 0.028 nan 8.300 nan 0.000 0.483 208 R N 0.110 120.709 120.500 0.164 0.000 2.120 208 R HA -0.051 4.289 4.340 0.000 0.000 0.234 208 R C 2.181 178.516 176.300 0.059 0.000 1.123 208 R CA 1.087 57.240 56.100 0.089 0.000 0.975 208 R CB -0.655 29.673 30.300 0.046 0.000 0.866 208 R HN 0.220 nan 8.270 nan 0.000 0.446 209 A N -0.229 122.617 122.820 0.044 0.000 2.209 209 A HA 0.118 4.438 4.320 0.000 0.000 0.212 209 A C 1.512 179.117 177.584 0.035 0.000 1.158 209 A CA 1.298 53.346 52.037 0.019 0.000 0.742 209 A CB 0.026 19.017 19.000 -0.016 0.000 0.790 209 A HN 0.497 nan 8.150 nan 0.000 0.472 210 G N -1.464 107.380 108.800 0.073 0.000 2.551 210 G HA2 -0.107 3.853 3.960 0.000 0.000 0.186 210 G HA3 -0.107 3.853 3.960 0.000 0.000 0.186 210 G C 0.187 175.152 174.900 0.108 0.000 1.002 210 G CA -0.182 44.961 45.100 0.073 0.000 0.723 210 G HN 0.314 nan 8.290 nan 0.000 0.481 211 I N 2.557 123.225 120.570 0.163 0.000 2.775 211 I HA 0.263 4.433 4.170 0.000 0.000 0.290 211 I C 1.604 177.839 176.117 0.197 0.000 1.203 211 I CA 1.743 63.177 61.300 0.223 0.000 1.433 211 I CB 1.025 39.235 38.000 0.351 0.000 1.354 211 I HN 0.325 nan 8.210 nan 0.000 0.579 212 T N 2.277 116.931 114.554 0.167 0.000 3.332 212 T HA 0.315 4.665 4.350 0.000 0.000 0.304 212 T C -0.363 174.462 174.700 0.209 0.000 0.971 212 T CA -0.350 61.819 62.100 0.114 0.000 0.954 212 T CB -0.090 68.856 68.868 0.130 0.000 1.175 212 T HN 0.344 nan 8.240 nan 0.000 0.519 213 F N 1.231 121.201 119.950 0.033 0.000 2.665 213 F HA 0.712 5.239 4.527 0.000 0.000 0.308 213 F C -1.820 174.008 175.800 0.047 0.000 1.112 213 F CA -1.041 56.980 58.000 0.035 0.000 0.972 213 F CB 1.536 40.547 39.000 0.020 0.000 1.295 213 F HN 0.220 nan 8.300 nan 0.000 0.440 214 A N 2.811 125.556 122.820 -0.125 0.000 2.343 214 A HA 0.664 4.984 4.320 0.000 0.000 0.316 214 A C -0.845 176.737 177.584 -0.003 0.000 1.104 214 A CA -0.614 51.431 52.037 0.014 0.000 0.768 214 A CB 1.024 19.987 19.000 -0.062 0.000 1.213 214 A HN 0.662 nan 8.150 nan 0.000 0.456 215 T N 3.022 117.614 114.554 0.062 0.000 2.851 215 T HA 0.401 4.751 4.350 0.000 0.000 0.298 215 T C 0.006 174.489 174.700 -0.361 0.000 0.977 215 T CA 0.709 62.731 62.100 -0.129 0.000 1.126 215 T CB -0.239 68.463 68.868 -0.276 0.000 0.916 215 T HN 1.159 nan 8.240 nan 0.000 0.529 216 H N 0.239 119.354 119.070 0.074 0.000 1.931 216 H HA -0.166 4.391 4.556 0.000 0.000 0.301 216 H C -0.168 175.154 175.328 -0.010 0.000 0.787 216 H CA -0.424 55.637 56.048 0.021 0.000 1.003 216 H CB -1.839 27.934 29.762 0.018 0.000 1.514 216 H HN 0.407 nan 8.280 nan 0.000 0.265 217 L N 3.715 124.971 121.223 0.055 0.000 2.593 217 L HA 0.025 4.365 4.340 0.000 0.000 0.287 217 L C 0.740 177.630 176.870 0.033 0.000 1.243 217 L CA 1.094 55.878 54.840 -0.093 0.000 0.890 217 L CB -0.563 41.322 42.059 -0.291 0.000 1.134 217 L HN 0.862 nan 8.230 nan 0.000 0.502 218 Y N 0.515 120.864 120.300 0.082 0.000 4.766 218 Y HA -0.345 4.205 4.550 0.000 0.000 0.289 218 Y C 0.674 176.623 175.900 0.081 0.000 0.965 218 Y CA 1.048 59.193 58.100 0.075 0.000 1.738 218 Y CB -1.519 36.971 38.460 0.051 0.000 1.062 218 Y HN 0.747 nan 8.280 nan 0.000 0.440 219 N N 0.446 119.283 118.700 0.229 0.000 2.399 219 N HA 0.545 5.286 4.740 0.000 0.000 0.295 219 N C 0.441 176.006 175.510 0.092 0.000 1.048 219 N CA 0.096 53.209 53.050 0.106 0.000 0.886 219 N CB 1.549 39.973 38.487 -0.105 0.000 1.185 219 N HN 0.324 nan 8.380 nan 0.000 0.487 220 A N 1.549 124.391 122.820 0.037 0.000 2.832 220 A HA -0.230 4.090 4.320 0.000 0.000 0.280 220 A C -0.215 177.390 177.584 0.035 0.000 1.464 220 A CA 1.183 53.226 52.037 0.010 0.000 0.804 220 A CB -1.894 16.973 19.000 -0.222 0.000 1.020 220 A HN 0.656 nan 8.150 nan 0.000 0.563 221 M N -0.597 119.042 119.600 0.064 0.000 2.658 221 M HA 0.586 5.067 4.480 0.000 0.000 0.295 221 M C -2.434 173.888 176.300 0.036 0.000 1.248 221 M CA -2.087 53.247 55.300 0.056 0.000 0.843 221 M CB 1.798 34.446 32.600 0.080 0.000 1.749 221 M HN 0.201 nan 8.290 nan 0.000 0.464 222 P HA 0.190 nan 4.420 nan 0.000 0.274 222 P C -1.376 175.970 177.300 0.077 0.000 1.246 222 P CA -0.145 62.909 63.100 -0.076 0.000 0.795 222 P CB 0.385 32.045 31.700 -0.066 0.000 1.006 223 Y N -0.495 119.835 120.300 0.050 0.000 2.426 223 Y HA 0.170 4.720 4.550 0.000 0.000 0.344 223 Y C 1.334 177.267 175.900 0.056 0.000 1.256 223 Y CA -0.834 57.298 58.100 0.053 0.000 1.451 223 Y CB 0.296 38.774 38.460 0.030 0.000 1.342 223 Y HN 0.047 nan 8.280 nan 0.000 0.600 224 I N 2.474 123.189 120.570 0.242 0.000 2.325 224 I HA 0.159 4.330 4.170 0.000 0.000 0.291 224 I C 0.242 176.430 176.117 0.118 0.000 1.019 224 I CA -0.203 61.189 61.300 0.154 0.000 1.302 224 I CB 1.005 39.093 38.000 0.147 0.000 1.401 224 I HN 0.651 nan 8.210 nan 0.000 0.485 225 T N 1.213 115.824 114.554 0.095 0.000 2.927 225 T HA 0.447 4.797 4.350 0.000 0.000 0.286 225 T C 1.083 175.813 174.700 0.050 0.000 1.040 225 T CA -0.284 61.858 62.100 0.070 0.000 1.010 225 T CB 1.657 70.568 68.868 0.070 0.000 1.177 225 T HN 0.592 nan 8.240 nan 0.000 0.546 226 G N 0.103 108.925 108.800 0.037 0.000 2.403 226 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 226 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 226 G C 1.568 176.484 174.900 0.026 0.000 1.154 226 G CA 0.021 45.138 45.100 0.029 0.000 0.784 226 G HN 0.604 nan 8.290 nan 0.000 0.538 227 R N 0.906 121.422 120.500 0.026 0.000 2.100 227 R HA 0.051 4.391 4.340 0.000 0.000 0.220 227 R C 0.411 176.724 176.300 0.022 0.000 1.091 227 R CA 0.699 56.811 56.100 0.021 0.000 0.986 227 R CB -0.183 30.128 30.300 0.019 0.000 0.888 227 R HN 0.565 nan 8.270 nan 0.000 0.444 228 E N 0.698 120.915 120.200 0.029 0.000 2.267 228 E HA 0.268 4.618 4.350 0.000 0.000 0.248 228 E C -2.609 174.015 176.600 0.039 0.000 0.899 228 E CA -2.204 54.213 56.400 0.027 0.000 0.764 228 E CB 2.004 31.717 29.700 0.021 0.000 1.227 228 E HN -0.150 nan 8.360 nan 0.000 0.421 229 P HA -0.087 nan 4.420 nan 0.000 0.220 229 P C 0.778 178.109 177.300 0.052 0.000 1.148 229 P CA 2.040 65.169 63.100 0.048 0.000 0.803 229 P CB 0.167 31.890 31.700 0.039 0.000 0.782 230 G N -0.975 107.845 108.800 0.033 0.000 2.750 230 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 230 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 230 G C 0.368 175.279 174.900 0.019 0.000 1.367 230 G CA -0.181 44.934 45.100 0.024 0.000 0.871 230 G HN 0.323 nan 8.290 nan 0.000 0.560 231 L N 0.382 121.612 121.223 0.011 0.000 2.017 231 L HA 0.231 4.571 4.340 0.000 0.000 0.208 231 L C 3.275 180.167 176.870 0.038 0.000 1.073 231 L CA 3.430 58.277 54.840 0.011 0.000 0.745 231 L CB -1.164 40.900 42.059 0.008 0.000 0.894 231 L HN 1.608 nan 8.230 nan 0.000 0.432 232 A N -0.481 122.353 122.820 0.023 0.000 1.908 232 A HA -0.145 4.175 4.320 0.000 0.000 0.218 232 A C 2.347 179.922 177.584 -0.015 0.000 1.181 232 A CA 1.786 53.803 52.037 -0.034 0.000 0.627 232 A CB -1.674 17.325 19.000 -0.003 0.000 0.818 232 A HN 0.558 nan 8.150 nan 0.000 0.445 233 G N -0.843 107.979 108.800 0.037 0.000 2.422 233 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 233 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 233 G C 1.695 176.621 174.900 0.044 0.000 1.146 233 G CA 1.415 46.540 45.100 0.043 0.000 0.769 233 G HN 0.803 nan 8.290 nan 0.000 0.547 234 A N 0.762 123.623 122.820 0.068 0.000 1.872 234 A HA 0.125 4.445 4.320 0.000 0.000 0.214 234 A C 2.377 180.073 177.584 0.187 0.000 1.187 234 A CA 1.113 53.234 52.037 0.139 0.000 0.614 234 A CB -0.336 18.747 19.000 0.138 0.000 0.826 234 A HN 0.341 nan 8.150 nan 0.000 0.442 235 I N -0.077 120.584 120.570 0.151 0.000 2.163 235 I HA -0.294 3.876 4.170 0.000 0.000 0.243 235 I C 2.353 178.419 176.117 -0.086 0.000 1.085 235 I CA 1.265 62.578 61.300 0.021 0.000 1.347 235 I CB -0.352 37.621 38.000 -0.045 0.000 1.044 235 I HN 0.289 nan 8.210 nan 0.000 0.408 236 L N 0.122 121.301 121.223 -0.072 0.000 2.083 236 L HA -0.245 4.095 4.340 0.000 0.000 0.209 236 L C 2.069 178.905 176.870 -0.057 0.000 1.083 236 L CA 1.522 56.315 54.840 -0.079 0.000 0.752 236 L CB -0.582 41.448 42.059 -0.047 0.000 0.899 236 L HN 0.300 nan 8.230 nan 0.000 0.433 237 D N -0.278 120.109 120.400 -0.021 0.000 2.323 237 D HA -0.124 4.516 4.640 0.000 0.000 0.209 237 D C 0.797 177.077 176.300 -0.033 0.000 0.973 237 D CA 0.268 54.261 54.000 -0.013 0.000 0.874 237 D CB 0.284 41.096 40.800 0.021 0.000 0.930 237 D HN 0.055 nan 8.370 nan 0.000 0.521 238 E N -0.591 119.570 120.200 -0.065 0.000 2.044 238 E HA 0.446 4.796 4.350 0.000 0.000 0.282 238 E C 0.663 177.144 176.600 -0.199 0.000 1.031 238 E CA -0.210 56.111 56.400 -0.131 0.000 0.824 238 E CB 1.002 30.556 29.700 -0.243 0.000 1.076 238 E HN 0.127 nan 8.360 nan 0.000 0.395 239 A N 4.594 127.319 122.820 -0.157 0.000 1.972 239 A HA -0.160 4.160 4.320 0.000 0.000 0.219 239 A C 1.129 178.571 177.584 -0.237 0.000 1.169 239 A CA 1.653 53.583 52.037 -0.179 0.000 0.635 239 A CB -0.222 18.701 19.000 -0.128 0.000 0.810 239 A HN 0.729 nan 8.150 nan 0.000 0.446 240 D N -0.664 119.602 120.400 -0.224 0.000 2.336 240 D HA 0.119 4.759 4.640 0.000 0.000 0.228 240 D C -0.067 176.073 176.300 -0.267 0.000 1.120 240 D CA 0.008 53.874 54.000 -0.223 0.000 0.839 240 D CB 0.061 40.782 40.800 -0.132 0.000 0.932 240 D HN 0.232 nan 8.370 nan 0.000 0.509 241 I N 1.518 121.868 120.570 -0.368 0.000 2.355 241 I HA 0.220 4.390 4.170 0.000 0.000 0.288 241 I C -0.055 175.842 176.117 -0.367 0.000 0.999 241 I CA -1.029 60.042 61.300 -0.382 0.000 1.163 241 I CB 0.399 38.013 38.000 -0.644 0.000 1.316 241 I HN -0.140 nan 8.210 nan 0.000 0.454 242 Y N 5.006 125.126 120.300 -0.301 0.000 2.299 242 Y HA 0.404 4.954 4.550 0.000 0.000 0.335 242 Y C 0.852 176.262 175.900 -0.816 0.000 1.287 242 Y CA 0.190 58.054 58.100 -0.394 0.000 1.424 242 Y CB 1.187 39.551 38.460 -0.160 0.000 1.326 242 Y HN 0.737 nan 8.280 nan 0.000 0.567 243 C N -0.437 118.431 119.300 -0.721 0.000 3.283 243 C HA 0.790 5.250 4.460 0.000 0.000 0.359 243 C C -0.107 174.579 174.990 -0.507 0.000 1.160 243 C CA -0.885 57.567 59.018 -0.944 0.000 1.232 243 C CB 0.688 28.125 27.740 -0.505 0.000 1.571 243 C HN 1.112 nan 8.230 nan 0.000 0.522 244 G N 0.562 109.169 108.800 -0.321 0.000 2.462 244 G HA2 0.763 4.723 3.960 0.000 0.000 0.319 244 G HA3 0.763 4.723 3.960 0.000 0.000 0.319 244 G C -1.349 173.558 174.900 0.012 0.000 1.171 244 G CA -0.674 44.431 45.100 0.008 0.000 0.920 244 G HN 1.377 nan 8.290 nan 0.000 0.499 245 I N -0.235 120.368 120.570 0.056 0.000 2.692 245 I HA 0.400 4.570 4.170 0.000 0.000 0.293 245 I C -0.962 175.194 176.117 0.064 0.000 1.200 245 I CA -1.033 60.310 61.300 0.072 0.000 1.036 245 I CB 2.196 40.236 38.000 0.066 0.000 1.258 245 I HN 0.350 nan 8.210 nan 0.000 0.421 246 I N 7.444 128.046 120.570 0.053 0.000 2.291 246 I HA 0.322 4.493 4.170 0.000 0.000 0.292 246 I C 0.670 176.792 176.117 0.007 0.000 1.064 246 I CA -0.149 61.143 61.300 -0.014 0.000 1.269 246 I CB 1.359 39.274 38.000 -0.141 0.000 1.418 246 I HN 0.655 nan 8.210 nan 0.000 0.485 247 A N 5.161 127.993 122.820 0.020 0.000 3.135 247 A HA 0.148 4.468 4.320 0.000 0.000 0.253 247 A C 0.684 178.315 177.584 0.078 0.000 1.638 247 A CA -0.377 51.706 52.037 0.076 0.000 1.295 247 A CB -0.678 18.372 19.000 0.083 0.000 1.106 247 A HN 0.777 nan 8.150 nan 0.000 0.648 248 D N -0.987 119.424 120.400 0.019 0.000 2.431 248 D HA 0.192 4.832 4.640 0.000 0.000 0.213 248 D C 1.072 177.340 176.300 -0.054 0.000 1.130 248 D CA 0.459 54.474 54.000 0.026 0.000 0.834 248 D CB -0.399 40.427 40.800 0.043 0.000 0.985 248 D HN 0.712 nan 8.370 nan 0.000 0.504 249 G N 0.447 109.058 108.800 -0.314 0.000 2.166 249 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 249 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 249 G C 0.580 175.257 174.900 -0.371 0.000 0.986 249 G CA 0.901 45.558 45.100 -0.738 0.000 0.683 249 G HN 0.372 nan 8.290 nan 0.000 0.527 250 L N -1.956 119.159 121.223 -0.180 0.000 2.586 250 L HA 0.396 4.736 4.340 0.000 0.000 0.204 250 L C 2.111 178.885 176.870 -0.160 0.000 1.053 250 L CA 1.707 56.462 54.840 -0.141 0.000 0.856 250 L CB -0.771 41.243 42.059 -0.076 0.000 1.192 250 L HN 0.241 nan 8.230 nan 0.000 0.484 251 H N -1.487 117.505 119.070 -0.130 0.000 2.482 251 H HA 0.304 4.860 4.556 0.000 0.000 0.286 251 H C -0.296 174.971 175.328 -0.101 0.000 1.017 251 H CA 0.415 56.404 56.048 -0.099 0.000 1.322 251 H CB 0.399 30.114 29.762 -0.079 0.000 1.426 251 H HN -0.080 nan 8.280 nan 0.000 0.546 252 V N 1.051 120.950 119.914 -0.025 0.000 2.668 252 V HA 0.059 4.179 4.120 0.000 0.000 0.304 252 V C -0.509 175.446 176.094 -0.232 0.000 1.071 252 V CA -1.347 60.896 62.300 -0.095 0.000 0.894 252 V CB 2.448 34.289 31.823 0.030 0.000 1.008 252 V HN 0.229 nan 8.190 nan 0.000 0.425 253 D N 2.651 122.900 120.400 -0.253 0.000 2.455 253 D HA 0.004 4.644 4.640 0.000 0.000 0.241 253 D C 0.581 176.761 176.300 -0.200 0.000 1.138 253 D CA 0.256 54.096 54.000 -0.267 0.000 0.877 253 D CB 0.976 41.658 40.800 -0.196 0.000 1.187 253 D HN 0.512 nan 8.370 nan 0.000 0.451 254 Y N 2.420 122.681 120.300 -0.065 0.000 2.298 254 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 254 Y C 2.368 178.253 175.900 -0.024 0.000 1.164 254 Y CA 1.209 59.289 58.100 -0.034 0.000 1.229 254 Y CB -0.735 37.708 38.460 -0.029 0.000 0.977 254 Y HN 0.566 nan 8.280 nan 0.000 0.538 255 A N 0.233 123.108 122.820 0.092 0.000 1.902 255 A HA -0.197 4.123 4.320 0.000 0.000 0.217 255 A C 2.167 179.763 177.584 0.020 0.000 1.181 255 A CA 1.779 53.842 52.037 0.044 0.000 0.623 255 A CB -0.591 18.410 19.000 0.001 0.000 0.818 255 A HN 0.405 nan 8.150 nan 0.000 0.443 256 N N 0.051 118.719 118.700 -0.054 0.000 2.244 256 N HA -0.053 4.687 4.740 0.000 0.000 0.183 256 N C 1.617 177.207 175.510 0.134 0.000 1.016 256 N CA 1.182 54.179 53.050 -0.090 0.000 0.866 256 N CB -0.356 37.803 38.487 -0.547 0.000 0.980 256 N HN 0.577 nan 8.380 nan 0.000 0.430 257 I N 1.007 121.655 120.570 0.130 0.000 2.202 257 I HA -0.214 3.956 4.170 0.000 0.000 0.242 257 I C 2.343 178.544 176.117 0.139 0.000 1.091 257 I CA 0.917 62.325 61.300 0.179 0.000 1.368 257 I CB -0.118 38.000 38.000 0.195 0.000 1.058 257 I HN 0.071 nan 8.210 nan 0.000 0.410 258 R N 0.666 121.235 120.500 0.115 0.000 2.083 258 R HA -0.167 4.174 4.340 0.000 0.000 0.237 258 R C 2.099 178.443 176.300 0.074 0.000 1.137 258 R CA 1.588 57.736 56.100 0.082 0.000 0.951 258 R CB -0.485 29.854 30.300 0.066 0.000 0.851 258 R HN 0.399 nan 8.270 nan 0.000 0.434 259 N N 0.632 119.382 118.700 0.084 0.000 2.166 259 N HA -0.131 4.609 4.740 0.000 0.000 0.186 259 N C 1.601 177.163 175.510 0.088 0.000 1.019 259 N CA 1.492 54.591 53.050 0.081 0.000 0.856 259 N CB -0.304 38.239 38.487 0.093 0.000 0.993 259 N HN 0.240 nan 8.380 nan 0.000 0.426 260 A N 0.990 123.886 122.820 0.126 0.000 1.873 260 A HA -0.117 4.203 4.320 0.000 0.000 0.215 260 A C 2.195 179.793 177.584 0.024 0.000 1.186 260 A CA 1.582 53.663 52.037 0.073 0.000 0.616 260 A CB -0.463 18.595 19.000 0.096 0.000 0.823 260 A HN 0.174 nan 8.150 nan 0.000 0.442 261 K N 0.188 120.614 120.400 0.045 0.000 2.044 261 K HA -0.146 4.174 4.320 0.000 0.000 0.210 261 K C 2.120 178.726 176.600 0.010 0.000 1.049 261 K CA 1.964 58.269 56.287 0.029 0.000 0.927 261 K CB -0.336 32.194 32.500 0.050 0.000 0.713 261 K HN 0.448 nan 8.250 nan 0.000 0.443 262 R N -0.371 120.140 120.500 0.018 0.000 2.096 262 R HA -0.022 4.318 4.340 0.000 0.000 0.235 262 R C 2.304 178.597 176.300 -0.012 0.000 1.127 262 R CA 1.502 57.607 56.100 0.008 0.000 0.968 262 R CB -0.237 30.073 30.300 0.017 0.000 0.861 262 R HN 0.225 nan 8.270 nan 0.000 0.440 263 L N 0.192 121.405 121.223 -0.016 0.000 2.209 263 L HA -0.064 4.276 4.340 0.000 0.000 0.207 263 L C 1.761 178.584 176.870 -0.077 0.000 1.094 263 L CA 0.857 55.675 54.840 -0.037 0.000 0.790 263 L CB -0.007 42.036 42.059 -0.026 0.000 0.932 263 L HN -0.007 nan 8.230 nan 0.000 0.447 264 K N 0.038 120.382 120.400 -0.093 0.000 2.367 264 K HA 0.216 4.536 4.320 0.000 0.000 0.194 264 K C 1.282 177.775 176.600 -0.179 0.000 1.027 264 K CA 0.691 56.884 56.287 -0.156 0.000 1.075 264 K CB 0.194 32.589 32.500 -0.174 0.000 0.845 264 K HN 0.249 nan 8.250 nan 0.000 0.529 265 G N 3.397 112.127 108.800 -0.116 0.000 2.685 265 G HA2 -0.397 3.563 3.960 0.000 0.000 0.329 265 G HA3 -0.397 3.563 3.960 0.000 0.000 0.329 265 G C 0.477 175.266 174.900 -0.184 0.000 1.271 265 G CA 0.988 46.022 45.100 -0.110 0.000 1.003 265 G HN 0.451 nan 8.290 nan 0.000 0.549 266 D N 0.885 121.096 120.400 -0.315 0.000 2.338 266 D HA 0.051 4.691 4.640 0.000 0.000 0.239 266 D C 1.332 177.020 176.300 -1.020 0.000 1.095 266 D CA 0.702 54.246 54.000 -0.760 0.000 0.888 266 D CB 0.040 40.506 40.800 -0.557 0.000 0.899 266 D HN 0.402 nan 8.370 nan 0.000 0.525 267 K N 0.223 120.243 120.400 -0.633 0.000 2.397 267 K HA 0.153 4.473 4.320 0.000 0.000 0.202 267 K C 0.135 176.545 176.600 -0.317 0.000 1.022 267 K CA -0.519 55.367 56.287 -0.668 0.000 1.141 267 K CB 0.751 32.815 32.500 -0.726 0.000 0.857 267 K HN 0.163 nan 8.250 nan 0.000 0.514 268 L N 1.257 122.372 121.223 -0.180 0.000 2.272 268 L HA 0.260 4.600 4.340 0.000 0.000 0.289 268 L C -0.868 176.091 176.870 0.148 0.000 1.032 268 L CA -0.347 54.476 54.840 -0.029 0.000 0.810 268 L CB 0.875 42.927 42.059 -0.012 0.000 1.205 268 L HN 0.039 nan 8.230 nan 0.000 0.422 269 C N 5.033 124.411 119.300 0.130 0.000 2.411 269 C HA 0.450 4.911 4.460 0.000 0.000 0.330 269 C C 0.112 175.172 174.990 0.118 0.000 1.224 269 C CA -1.406 57.728 59.018 0.194 0.000 1.770 269 C CB 1.173 29.063 27.740 0.250 0.000 2.297 269 C HN 0.746 nan 8.230 nan 0.000 0.507 270 L N 4.702 125.978 121.223 0.087 0.000 2.331 270 L HA 0.685 5.025 4.340 0.000 0.000 0.278 270 L C -0.279 176.611 176.870 0.034 0.000 1.106 270 L CA 0.311 55.168 54.840 0.027 0.000 0.824 270 L CB 0.752 42.782 42.059 -0.048 0.000 1.142 270 L HN 0.777 nan 8.230 nan 0.000 0.443 271 V N 1.585 121.518 119.914 0.031 0.000 3.078 271 V HA 0.726 4.847 4.120 0.000 0.000 0.311 271 V C -0.382 175.712 176.094 0.000 0.000 1.138 271 V CA -0.425 61.898 62.300 0.037 0.000 1.007 271 V CB 2.047 33.920 31.823 0.084 0.000 1.045 271 V HN 0.811 nan 8.190 nan 0.000 0.432 272 T N -1.498 113.054 114.554 -0.005 0.000 2.934 272 T HA 0.376 4.726 4.350 0.000 0.000 0.328 272 T C -0.259 174.427 174.700 -0.022 0.000 1.068 272 T CA -0.167 61.911 62.100 -0.036 0.000 1.018 272 T CB 0.657 69.503 68.868 -0.037 0.000 1.009 272 T HN 0.799 nan 8.240 nan 0.000 0.471 273 D N 3.278 123.642 120.400 -0.061 0.000 2.813 273 D HA 0.261 4.901 4.640 0.000 0.000 0.248 273 D C 1.049 177.343 176.300 -0.010 0.000 1.254 273 D CA -0.084 53.910 54.000 -0.011 0.000 0.921 273 D CB -0.703 40.047 40.800 -0.084 0.000 1.118 273 D HN 0.905 nan 8.370 nan 0.000 0.450 274 A N 0.360 123.177 122.820 -0.006 0.000 2.555 274 A HA 0.409 4.729 4.320 0.000 0.000 0.233 274 A C 1.060 178.657 177.584 0.021 0.000 1.060 274 A CA 0.410 52.447 52.037 -0.001 0.000 0.759 274 A CB 0.186 19.176 19.000 -0.017 0.000 0.995 274 A HN 0.450 nan 8.150 nan 0.000 0.506 275 T N -1.159 113.408 114.554 0.022 0.000 2.591 275 T HA 0.772 5.122 4.350 0.000 0.000 0.274 275 T C 0.653 175.365 174.700 0.020 0.000 0.945 275 T CA -0.105 62.014 62.100 0.033 0.000 1.087 275 T CB 0.178 69.073 68.868 0.046 0.000 1.416 275 T HN 2.066 nan 8.240 nan 0.000 0.514 309 S N -0.607 115.181 115.700 0.147 0.000 2.718 309 S HA 0.809 5.279 4.470 0.000 0.000 0.300 309 S C 0.875 175.508 174.600 0.055 0.000 1.117 309 S CA 0.062 58.346 58.200 0.141 0.000 1.002 309 S CB 2.049 65.250 63.200 0.002 0.000 1.092 309 S HN 1.061 nan 8.310 nan 0.000 0.542 310 S N 0.165 115.891 115.700 0.044 0.000 2.855 310 S HA 0.300 4.770 4.470 0.000 0.000 0.249 310 S C 0.021 174.625 174.600 0.007 0.000 1.033 310 S CA -0.626 57.586 58.200 0.021 0.000 1.038 310 S CB -0.369 62.845 63.200 0.023 0.000 0.960 310 S HN 0.698 nan 8.310 nan 0.000 0.548 311 L N 3.932 125.154 121.223 -0.002 0.000 2.410 311 L HA 0.362 4.702 4.340 0.000 0.000 0.273 311 L C 0.307 177.159 176.870 -0.031 0.000 1.152 311 L CA 0.400 55.230 54.840 -0.018 0.000 0.855 311 L CB 1.193 43.234 42.059 -0.030 0.000 1.129 311 L HN 0.506 nan 8.230 nan 0.000 0.463 312 T N 1.463 115.995 114.554 -0.036 0.000 2.944 312 T HA 0.293 4.643 4.350 0.000 0.000 0.284 312 T C 1.313 175.963 174.700 -0.084 0.000 1.010 312 T CA -0.950 61.127 62.100 -0.038 0.000 1.025 312 T CB 1.619 70.479 68.868 -0.014 0.000 1.079 312 T HN 0.506 nan 8.240 nan 0.000 0.516 313 M N 0.708 120.252 119.600 -0.093 0.000 2.117 313 M HA -0.020 4.460 4.480 0.000 0.000 0.262 313 M C 2.133 178.176 176.300 -0.429 0.000 1.065 313 M CA 1.560 56.707 55.300 -0.256 0.000 1.114 313 M CB -1.269 31.187 32.600 -0.240 0.000 1.361 313 M HN 0.741 nan 8.290 nan 0.000 0.408 314 I N -0.298 120.116 120.570 -0.259 0.000 2.315 314 I HA -0.173 3.997 4.170 0.000 0.000 0.248 314 I C 1.965 177.911 176.117 -0.286 0.000 1.117 314 I CA 1.381 62.515 61.300 -0.276 0.000 1.404 314 I CB -1.262 36.719 38.000 -0.031 0.000 1.071 314 I HN 0.271 nan 8.210 nan 0.000 0.419 315 E N 1.424 121.519 120.200 -0.176 0.000 2.110 315 E HA -0.125 4.225 4.350 0.000 0.000 0.193 315 E C 2.446 178.930 176.600 -0.194 0.000 0.988 315 E CA 1.154 57.464 56.400 -0.149 0.000 0.804 315 E CB -0.461 29.198 29.700 -0.068 0.000 0.745 315 E HN 0.684 nan 8.360 nan 0.000 0.458 316 G N 0.777 109.452 108.800 -0.209 0.000 2.402 316 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 316 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 316 G C 1.738 176.470 174.900 -0.279 0.000 1.162 316 G CA 0.541 45.527 45.100 -0.189 0.000 0.777 316 G HN 0.111 nan 8.290 nan 0.000 0.539 317 V N 0.783 120.439 119.914 -0.431 0.000 2.343 317 V HA -0.160 3.960 4.120 0.000 0.000 0.247 317 V C 2.790 178.487 176.094 -0.660 0.000 1.051 317 V CA 2.093 64.093 62.300 -0.501 0.000 1.036 317 V CB -0.470 30.995 31.823 -0.598 0.000 0.654 317 V HN 0.394 nan 8.190 nan 0.000 0.451 318 R N 0.431 120.390 120.500 -0.901 0.000 2.083 318 R HA -0.200 4.140 4.340 0.000 0.000 0.237 318 R C 2.189 178.152 176.300 -0.562 0.000 1.137 318 R CA 2.130 57.529 56.100 -1.168 0.000 0.951 318 R CB -0.361 29.434 30.300 -0.842 0.000 0.851 318 R HN 0.514 nan 8.270 nan 0.000 0.434 319 N N 0.839 119.359 118.700 -0.300 0.000 2.166 319 N HA -0.152 4.588 4.740 0.000 0.000 0.186 319 N C 1.840 177.241 175.510 -0.181 0.000 1.019 319 N CA 1.099 54.091 53.050 -0.097 0.000 0.856 319 N CB -0.245 38.306 38.487 0.107 0.000 0.993 319 N HN 0.288 nan 8.380 nan 0.000 0.426 320 L N -0.069 121.047 121.223 -0.179 0.000 2.156 320 L HA -0.045 4.295 4.340 0.000 0.000 0.208 320 L C 1.986 178.759 176.870 -0.161 0.000 1.095 320 L CA 0.527 55.288 54.840 -0.132 0.000 0.770 320 L CB -0.104 41.898 42.059 -0.096 0.000 0.914 320 L HN -0.009 nan 8.230 nan 0.000 0.439 321 V N 0.321 120.104 119.914 -0.218 0.000 2.407 321 V HA -0.199 3.921 4.120 0.000 0.000 0.245 321 V C 2.150 178.138 176.094 -0.176 0.000 1.041 321 V CA 1.837 64.050 62.300 -0.145 0.000 1.040 321 V CB -0.342 31.441 31.823 -0.068 0.000 0.671 321 V HN 0.608 nan 8.190 nan 0.000 0.455 322 E N -1.742 118.272 120.200 -0.309 0.000 2.474 322 E HA -0.038 4.312 4.350 0.000 0.000 0.195 322 E C 1.236 177.439 176.600 -0.661 0.000 1.039 322 E CA 0.323 56.468 56.400 -0.425 0.000 0.881 322 E CB 0.062 29.485 29.700 -0.462 0.000 0.970 322 E HN 0.664 nan 8.360 nan 0.000 0.486 323 H N -1.157 117.714 119.070 -0.333 0.000 3.622 323 H HA 0.263 4.819 4.556 0.000 0.000 0.259 323 H C 0.659 175.740 175.328 -0.411 0.000 1.145 323 H CA -0.058 55.689 56.048 -0.502 0.000 1.178 323 H CB 0.801 29.901 29.762 -1.104 0.000 1.542 323 H HN 0.233 nan 8.280 nan 0.000 0.586 324 C N 0.268 119.464 119.300 -0.175 0.000 3.336 324 C HA 0.396 4.856 4.460 0.000 0.000 0.291 324 C C 1.653 176.622 174.990 -0.036 0.000 1.363 324 C CA 0.351 59.329 59.018 -0.066 0.000 1.737 324 C CB -0.160 27.570 27.740 -0.016 0.000 2.274 324 C HN 0.755 nan 8.230 nan 0.000 0.663 325 G N 2.154 110.919 108.800 -0.058 0.000 2.305 325 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 325 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 325 G C -0.187 174.707 174.900 -0.011 0.000 1.036 325 G CA 0.188 45.269 45.100 -0.032 0.000 0.887 325 G HN 0.641 nan 8.290 nan 0.000 0.505 326 I N 0.630 121.192 120.570 -0.014 0.000 2.359 326 I HA 0.560 4.730 4.170 0.000 0.000 0.294 326 I C 1.059 177.183 176.117 0.012 0.000 0.987 326 I CA -0.737 60.568 61.300 0.008 0.000 1.225 326 I CB 1.661 39.668 38.000 0.011 0.000 1.366 326 I HN 0.297 nan 8.210 nan 0.000 0.466 327 A N 5.048 127.887 122.820 0.032 0.000 2.531 327 A HA 0.013 4.333 4.320 0.000 0.000 0.236 327 A C 1.019 178.634 177.584 0.051 0.000 1.062 327 A CA -0.225 51.840 52.037 0.046 0.000 0.760 327 A CB 0.216 19.256 19.000 0.067 0.000 0.995 327 A HN 0.827 nan 8.150 nan 0.000 0.501 328 L N 1.511 122.781 121.223 0.078 0.000 2.129 328 L HA -0.174 4.166 4.340 0.000 0.000 0.212 328 L C 1.504 178.397 176.870 0.038 0.000 1.087 328 L CA 2.743 57.649 54.840 0.111 0.000 0.757 328 L CB -0.837 41.336 42.059 0.190 0.000 0.896 328 L HN 0.805 nan 8.230 nan 0.000 0.434 329 D N -0.567 119.891 120.400 0.097 0.000 2.092 329 D HA -0.186 4.454 4.640 0.000 0.000 0.193 329 D C 2.095 178.338 176.300 -0.094 0.000 0.994 329 D CA 1.377 55.370 54.000 -0.012 0.000 0.828 329 D CB -0.284 40.663 40.800 0.246 0.000 0.963 329 D HN 0.368 nan 8.370 nan 0.000 0.450 330 E N 0.360 120.570 120.200 0.016 0.000 2.072 330 E HA -0.078 4.272 4.350 0.000 0.000 0.191 330 E C 2.404 178.979 176.600 -0.041 0.000 0.985 330 E CA 0.228 56.645 56.400 0.028 0.000 0.801 330 E CB -0.228 29.526 29.700 0.090 0.000 0.750 330 E HN 0.129 nan 8.360 nan 0.000 0.452 331 V N 1.431 121.316 119.914 -0.048 0.000 2.255 331 V HA -0.273 3.847 4.120 0.000 0.000 0.247 331 V C 2.494 178.512 176.094 -0.126 0.000 1.051 331 V CA 1.373 63.628 62.300 -0.075 0.000 1.018 331 V CB -0.508 31.266 31.823 -0.081 0.000 0.641 331 V HN 0.202 nan 8.190 nan 0.000 0.445 332 L N -0.221 120.895 121.223 -0.179 0.000 2.079 332 L HA -0.156 4.184 4.340 0.000 0.000 0.210 332 L C 2.563 179.386 176.870 -0.078 0.000 1.081 332 L CA 1.808 56.551 54.840 -0.162 0.000 0.752 332 L CB -1.055 40.663 42.059 -0.569 0.000 0.896 332 L HN 0.294 nan 8.230 nan 0.000 0.433 333 R N -1.465 118.924 120.500 -0.185 0.000 2.115 333 R HA -0.094 4.246 4.340 0.000 0.000 0.230 333 R C 2.115 178.026 176.300 -0.649 0.000 1.111 333 R CA 1.204 57.032 56.100 -0.453 0.000 0.976 333 R CB -0.313 29.519 30.300 -0.780 0.000 0.870 333 R HN 0.354 nan 8.270 nan 0.000 0.445 334 M N -0.308 119.092 119.600 -0.334 0.000 2.460 334 M HA -0.036 4.444 4.480 0.000 0.000 0.263 334 M C 1.788 178.098 176.300 0.016 0.000 1.071 334 M CA 1.128 56.424 55.300 -0.008 0.000 1.096 334 M CB 0.243 32.890 32.600 0.078 0.000 1.408 334 M HN 0.145 nan 8.290 nan 0.000 0.463 335 A N -0.775 122.026 122.820 -0.030 0.000 2.390 335 A HA 0.156 4.476 4.320 0.000 0.000 0.232 335 A C 1.599 179.280 177.584 0.161 0.000 1.233 335 A CA 0.785 52.830 52.037 0.013 0.000 0.907 335 A CB -0.211 18.678 19.000 -0.185 0.000 0.967 335 A HN 0.477 nan 8.150 nan 0.000 0.512 336 T N -3.990 110.628 114.554 0.106 0.000 3.422 336 T HA 0.110 4.460 4.350 0.000 0.000 0.179 336 T C 1.495 176.228 174.700 0.056 0.000 0.946 336 T CA 0.613 62.782 62.100 0.116 0.000 1.025 336 T CB -0.838 68.119 68.868 0.148 0.000 1.298 336 T HN 0.172 nan 8.240 nan 0.000 0.312 337 L N 0.955 122.167 121.223 -0.018 0.000 2.013 337 L HA 0.023 4.363 4.340 0.000 0.000 0.212 337 L C 2.438 179.426 176.870 0.196 0.000 1.073 337 L CA 2.032 56.878 54.840 0.011 0.000 0.753 337 L CB -1.281 40.728 42.059 -0.083 0.000 0.890 337 L HN 0.433 nan 8.230 nan 0.000 0.432 338 Y N -0.177 120.199 120.300 0.125 0.000 2.145 338 Y HA -0.053 4.497 4.550 0.000 0.000 0.286 338 Y C -0.017 175.958 175.900 0.124 0.000 1.145 338 Y CA 0.624 58.835 58.100 0.185 0.000 1.148 338 Y CB -2.648 35.936 38.460 0.207 0.000 0.981 338 Y HN 0.285 nan 8.280 nan 0.000 0.507 339 P HA -0.157 nan 4.420 nan 0.000 0.215 339 P C 1.660 178.990 177.300 0.050 0.000 1.157 339 P CA 2.463 65.657 63.100 0.157 0.000 0.868 339 P CB -0.145 31.636 31.700 0.135 0.000 0.788 340 A N -0.190 122.664 122.820 0.058 0.000 1.873 340 A HA -0.283 4.037 4.320 0.000 0.000 0.218 340 A C 2.365 179.933 177.584 -0.027 0.000 1.193 340 A CA 2.252 54.297 52.037 0.014 0.000 0.629 340 A CB -1.390 17.629 19.000 0.030 0.000 0.826 340 A HN 0.001 nan 8.150 nan 0.000 0.447 341 R N -0.673 119.827 120.500 0.001 0.000 2.105 341 R HA -0.096 4.244 4.340 0.000 0.000 0.239 341 R C 2.350 178.455 176.300 -0.325 0.000 1.135 341 R CA 1.488 57.551 56.100 -0.062 0.000 0.967 341 R CB -0.488 29.872 30.300 0.099 0.000 0.861 341 R HN 0.535 nan 8.270 nan 0.000 0.442 342 A N 0.764 123.294 122.820 -0.483 0.000 1.933 342 A HA -0.096 4.224 4.320 0.000 0.000 0.218 342 A C 1.874 179.272 177.584 -0.311 0.000 1.175 342 A CA 1.522 53.176 52.037 -0.637 0.000 0.628 342 A CB -0.552 18.297 19.000 -0.252 0.000 0.814 342 A HN 0.518 nan 8.150 nan 0.000 0.444 343 I N -4.840 115.601 120.570 -0.215 0.000 3.914 343 I HA 0.502 4.672 4.170 0.000 0.000 0.333 343 I C 0.991 177.035 176.117 -0.121 0.000 1.449 343 I CA 0.361 61.553 61.300 -0.180 0.000 1.135 343 I CB -0.293 37.599 38.000 -0.179 0.000 1.073 343 I HN 0.308 nan 8.210 nan 0.000 0.401 344 G N 2.575 111.309 108.800 -0.110 0.000 2.221 344 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 344 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 344 G C 0.564 175.437 174.900 -0.046 0.000 1.041 344 G CA 0.499 45.559 45.100 -0.067 0.000 0.807 344 G HN 0.977 nan 8.290 nan 0.000 0.502 345 V N -2.126 117.762 119.914 -0.043 0.000 3.276 345 V HA 0.403 4.523 4.120 0.000 0.000 0.319 345 V C 1.934 178.019 176.094 -0.014 0.000 1.427 345 V CA 1.055 63.339 62.300 -0.028 0.000 1.102 345 V CB 0.699 32.503 31.823 -0.031 0.000 1.020 345 V HN 0.472 nan 8.190 nan 0.000 0.456 346 E N 3.826 124.021 120.200 -0.008 0.000 2.130 346 E HA -0.308 4.042 4.350 0.000 0.000 0.196 346 E C 1.580 178.185 176.600 0.009 0.000 0.998 346 E CA 2.187 58.593 56.400 0.009 0.000 0.806 346 E CB -0.384 29.333 29.700 0.028 0.000 0.738 346 E HN 0.922 nan 8.360 nan 0.000 0.459 347 K N 0.872 121.275 120.400 0.006 0.000 2.790 347 K HA 0.098 4.418 4.320 0.000 0.000 0.229 347 K C 1.547 178.146 176.600 -0.001 0.000 1.040 347 K CA 0.101 56.391 56.287 0.006 0.000 1.211 347 K CB 0.153 32.656 32.500 0.005 0.000 1.002 347 K HN 0.147 nan 8.250 nan 0.000 0.479 348 R N -0.082 120.415 120.500 -0.004 0.000 2.624 348 R HA 0.130 4.470 4.340 0.000 0.000 0.176 348 R C 0.406 176.701 176.300 -0.008 0.000 0.956 348 R CA -0.092 56.004 56.100 -0.007 0.000 1.723 348 R CB 0.347 30.643 30.300 -0.007 0.000 1.693 348 R HN 0.358 nan 8.270 nan 0.000 0.520 349 L N -0.231 120.988 121.223 -0.007 0.000 3.227 349 L HA 0.402 4.742 4.340 0.000 0.000 0.287 349 L C 1.753 178.619 176.870 -0.007 0.000 1.161 349 L CA 0.670 55.506 54.840 -0.006 0.000 1.048 349 L CB 1.191 43.251 42.059 0.001 0.000 1.541 349 L HN 0.307 nan 8.230 nan 0.000 0.590 350 G N 0.509 109.305 108.800 -0.007 0.000 2.448 350 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 350 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 350 G C 0.781 175.644 174.900 -0.061 0.000 1.127 350 G CA 1.501 46.592 45.100 -0.014 0.000 0.766 350 G HN 0.389 nan 8.290 nan 0.000 0.552 351 T N -3.301 111.205 114.554 -0.080 0.000 2.716 351 T HA 0.600 4.950 4.350 0.000 0.000 0.286 351 T C -1.154 173.477 174.700 -0.115 0.000 1.052 351 T CA -0.893 61.120 62.100 -0.146 0.000 1.024 351 T CB 1.863 70.614 68.868 -0.194 0.000 1.349 351 T HN -0.180 nan 8.240 nan 0.000 0.525 352 L N 1.718 122.849 121.223 -0.154 0.000 2.314 352 L HA 0.803 5.143 4.340 0.000 0.000 0.275 352 L C 0.100 176.915 176.870 -0.092 0.000 1.068 352 L CA -0.134 54.636 54.840 -0.117 0.000 0.894 352 L CB -0.402 41.572 42.059 -0.141 0.000 1.275 352 L HN 1.108 nan 8.230 nan 0.000 0.432 353 A N 2.359 125.142 122.820 -0.062 0.000 2.606 353 A HA 0.874 5.195 4.320 0.000 0.000 0.293 353 A C -0.458 177.106 177.584 -0.033 0.000 1.082 353 A CA -0.385 51.628 52.037 -0.040 0.000 0.685 353 A CB 0.944 19.932 19.000 -0.021 0.000 1.284 353 A HN 0.599 nan 8.150 nan 0.000 0.408 354 A N -0.036 122.768 122.820 -0.027 0.000 2.580 354 A HA 0.461 4.781 4.320 0.000 0.000 0.244 354 A C 1.702 179.273 177.584 -0.022 0.000 1.045 354 A CA 1.493 53.515 52.037 -0.026 0.000 0.761 354 A CB -0.868 18.120 19.000 -0.020 0.000 0.962 354 A HN 2.879 nan 8.150 nan 0.000 0.512 355 G N 2.064 110.850 108.800 -0.024 0.000 2.317 355 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 355 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 355 G C 0.492 175.381 174.900 -0.019 0.000 1.042 355 G CA 0.379 45.467 45.100 -0.019 0.000 0.623 355 G HN 0.803 nan 8.290 nan 0.000 0.509 356 K N 1.185 121.572 120.400 -0.022 0.000 2.414 356 K HA 0.407 4.727 4.320 0.000 0.000 0.272 356 K C 0.996 177.583 176.600 -0.023 0.000 0.993 356 K CA -0.237 56.036 56.287 -0.022 0.000 0.964 356 K CB 1.318 33.801 32.500 -0.028 0.000 0.925 356 K HN 0.213 nan 8.250 nan 0.000 0.487 357 V N 1.798 121.702 119.914 -0.016 0.000 2.788 357 V HA -0.073 4.047 4.120 0.000 0.000 0.307 357 V C 0.771 176.854 176.094 -0.017 0.000 1.069 357 V CA 0.109 62.402 62.300 -0.012 0.000 1.173 357 V CB 0.853 32.674 31.823 -0.004 0.000 0.925 357 V HN 0.817 nan 8.190 nan 0.000 0.492 358 A N 5.088 127.899 122.820 -0.016 0.000 3.004 358 A HA 0.361 4.681 4.320 0.000 0.000 0.286 358 A C 0.201 177.783 177.584 -0.004 0.000 1.632 358 A CA -0.262 51.763 52.037 -0.020 0.000 1.339 358 A CB -0.910 18.073 19.000 -0.028 0.000 1.136 358 A HN 0.762 nan 8.150 nan 0.000 0.577 359 N N 1.094 119.789 118.700 -0.009 0.000 2.476 359 N HA 0.686 5.426 4.740 0.000 0.000 0.257 359 N C -1.007 174.487 175.510 -0.026 0.000 0.970 359 N CA -0.091 52.956 53.050 -0.005 0.000 0.938 359 N CB 1.341 39.830 38.487 0.003 0.000 1.144 359 N HN 0.394 nan 8.380 nan 0.000 0.500 360 L N 0.057 121.264 121.223 -0.027 0.000 2.359 360 L HA 0.729 5.069 4.340 0.000 0.000 0.256 360 L C 0.275 177.105 176.870 -0.068 0.000 1.026 360 L CA -0.706 54.106 54.840 -0.047 0.000 0.828 360 L CB 2.163 44.209 42.059 -0.020 0.000 1.406 360 L HN 0.269 nan 8.230 nan 0.000 0.413 361 T N -0.045 114.452 114.554 -0.096 0.000 2.923 361 T HA 0.887 5.237 4.350 0.000 0.000 0.311 361 T C -1.890 172.823 174.700 0.022 0.000 1.183 361 T CA -0.243 61.804 62.100 -0.088 0.000 1.020 361 T CB 1.555 70.231 68.868 -0.319 0.000 1.165 361 T HN 0.905 nan 8.240 nan 0.000 0.482 362 A N 3.543 126.412 122.820 0.082 0.000 2.393 362 A HA 0.912 5.232 4.320 0.000 0.000 0.306 362 A C -1.216 176.460 177.584 0.152 0.000 1.050 362 A CA -0.780 51.282 52.037 0.042 0.000 0.724 362 A CB 0.759 19.752 19.000 -0.012 0.000 1.248 362 A HN 0.999 nan 8.150 nan 0.000 0.424 363 F N -0.320 119.662 119.950 0.052 0.000 2.626 363 F HA 0.810 5.337 4.527 0.000 0.000 0.311 363 F C 0.268 176.065 175.800 -0.005 0.000 1.088 363 F CA -0.517 57.517 58.000 0.056 0.000 0.949 363 F CB 1.060 40.144 39.000 0.140 0.000 1.322 363 F HN 0.598 nan 8.300 nan 0.000 0.461 364 T N -1.804 112.812 114.554 0.104 0.000 2.849 364 T HA 0.362 4.712 4.350 0.000 0.000 0.284 364 T C -2.174 172.475 174.700 -0.086 0.000 1.004 364 T CA -1.675 60.405 62.100 -0.033 0.000 1.021 364 T CB 1.244 70.114 68.868 0.003 0.000 1.013 364 T HN 0.472 nan 8.240 nan 0.000 0.527 365 P HA -0.081 nan 4.420 nan 0.000 0.219 365 P C 0.928 177.977 177.300 -0.418 0.000 1.146 365 P CA 0.985 63.900 63.100 -0.309 0.000 0.808 365 P CB -0.044 31.537 31.700 -0.198 0.000 0.779 366 D N -2.009 118.277 120.400 -0.190 0.000 2.319 366 D HA -0.023 4.617 4.640 0.000 0.000 0.230 366 D C -0.149 176.214 176.300 0.106 0.000 1.094 366 D CA -0.250 53.721 54.000 -0.047 0.000 0.856 366 D CB -0.628 40.187 40.800 0.024 0.000 0.915 366 D HN 0.128 nan 8.370 nan 0.000 0.517 367 F N 0.443 120.496 119.950 0.172 0.000 3.056 367 F HA -0.214 4.313 4.527 0.000 0.000 0.301 367 F C -0.022 175.853 175.800 0.124 0.000 0.907 367 F CA 0.288 58.378 58.000 0.149 0.000 1.113 367 F CB -2.213 36.789 39.000 0.004 0.000 1.123 367 F HN -0.013 nan 8.300 nan 0.000 0.661 368 K N 0.965 121.524 120.400 0.264 0.000 2.274 368 K HA 0.558 4.878 4.320 0.000 0.000 0.262 368 K C 0.142 176.885 176.600 0.238 0.000 0.961 368 K CA -1.084 55.325 56.287 0.203 0.000 0.833 368 K CB 1.956 34.535 32.500 0.131 0.000 1.102 368 K HN -0.056 nan 8.250 nan 0.000 0.436 369 I N 3.835 124.534 120.570 0.215 0.000 2.587 369 I HA -0.083 4.087 4.170 0.000 0.000 0.284 369 I C 1.750 177.952 176.117 0.142 0.000 1.134 369 I CA 0.731 62.160 61.300 0.215 0.000 1.410 369 I CB 0.335 38.435 38.000 0.167 0.000 1.392 369 I HN 0.838 nan 8.210 nan 0.000 0.545 370 T N 3.333 117.964 114.554 0.128 0.000 3.040 370 T HA 0.131 4.481 4.350 0.000 0.000 0.252 370 T C 0.469 175.203 174.700 0.057 0.000 1.064 370 T CA 0.077 62.221 62.100 0.073 0.000 1.110 370 T CB 0.330 69.225 68.868 0.045 0.000 0.921 370 T HN 0.682 nan 8.240 nan 0.000 0.480 371 K N -0.397 120.042 120.400 0.065 0.000 2.598 371 K HA 0.573 4.893 4.320 0.000 0.000 0.271 371 K C -1.827 174.799 176.600 0.044 0.000 0.947 371 K CA -0.866 55.449 56.287 0.047 0.000 0.854 371 K CB 1.446 33.967 32.500 0.034 0.000 1.401 371 K HN -0.123 nan 8.250 nan 0.000 0.415 372 T N 2.199 116.772 114.554 0.033 0.000 2.886 372 T HA 0.557 4.907 4.350 0.000 0.000 0.292 372 T C -0.814 173.901 174.700 0.025 0.000 1.012 372 T CA -0.691 61.420 62.100 0.018 0.000 0.982 372 T CB 0.733 69.611 68.868 0.018 0.000 1.018 372 T HN 0.493 nan 8.240 nan 0.000 0.451 373 I N 2.852 123.435 120.570 0.022 0.000 2.447 373 I HA 0.477 4.647 4.170 0.000 0.000 0.287 373 I C -0.831 175.307 176.117 0.034 0.000 1.023 373 I CA -1.006 60.320 61.300 0.043 0.000 1.083 373 I CB 1.962 40.005 38.000 0.070 0.000 1.245 373 I HN 0.264 nan 8.210 nan 0.000 0.434 374 V N 6.295 126.234 119.914 0.041 0.000 2.409 374 V HA 0.356 4.476 4.120 0.000 0.000 0.291 374 V C 0.316 176.437 176.094 0.045 0.000 1.020 374 V CA -0.652 61.672 62.300 0.041 0.000 0.848 374 V CB 1.256 33.107 31.823 0.046 0.000 0.990 374 V HN 0.879 nan 8.190 nan 0.000 0.430 375 N N 4.052 122.775 118.700 0.038 0.000 2.735 375 N HA -0.213 4.528 4.740 0.000 0.000 0.248 375 N C 1.205 176.745 175.510 0.050 0.000 1.083 375 N CA 1.398 54.469 53.050 0.036 0.000 0.703 375 N CB -0.974 37.534 38.487 0.036 0.000 1.005 375 N HN 1.522 nan 8.380 nan 0.000 0.550 376 G N -0.913 107.924 108.800 0.063 0.000 2.184 376 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 376 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 376 G C -0.070 174.938 174.900 0.181 0.000 0.975 376 G CA 0.559 45.729 45.100 0.117 0.000 0.642 376 G HN 0.629 nan 8.290 nan 0.000 0.536 377 N N 0.678 119.442 118.700 0.107 0.000 2.424 377 N HA 0.461 5.201 4.740 0.000 0.000 0.271 377 N C -0.355 175.188 175.510 0.055 0.000 0.985 377 N CA -0.599 52.496 53.050 0.075 0.000 0.921 377 N CB 1.342 39.857 38.487 0.048 0.000 1.149 377 N HN 0.351 nan 8.380 nan 0.000 0.492 378 E N 1.702 121.918 120.200 0.027 0.000 2.417 378 E HA -0.008 4.342 4.350 0.000 0.000 0.261 378 E C -0.106 176.502 176.600 0.012 0.000 1.000 378 E CA 0.103 56.511 56.400 0.014 0.000 0.919 378 E CB 0.813 30.497 29.700 -0.026 0.000 0.955 378 E HN 0.378 nan 8.360 nan 0.000 0.455 379 V N 4.749 124.674 119.914 0.019 0.000 3.485 379 V HA 0.282 4.402 4.120 0.000 0.000 0.280 379 V C -0.737 175.367 176.094 0.018 0.000 1.495 379 V CA 0.077 62.388 62.300 0.018 0.000 1.018 379 V CB 1.003 32.841 31.823 0.024 0.000 0.818 379 V HN 0.446 nan 8.190 nan 0.000 0.436 380 V N 0.662 120.588 119.914 0.020 0.000 2.668 380 V HA 0.573 4.693 4.120 0.000 0.000 0.304 380 V C -0.657 175.450 176.094 0.022 0.000 1.071 380 V CA -0.194 62.120 62.300 0.023 0.000 0.894 380 V CB 2.112 33.954 31.823 0.032 0.000 1.008 380 V HN 0.331 nan 8.190 nan 0.000 0.425 381 T N 5.222 119.788 114.554 0.019 0.000 2.890 381 T HA 0.635 4.985 4.350 0.000 0.000 0.295 381 T C -0.792 173.920 174.700 0.020 0.000 0.993 381 T CA -0.624 61.485 62.100 0.015 0.000 0.979 381 T CB 1.564 70.434 68.868 0.004 0.000 0.967 381 T HN 0.574 nan 8.240 nan 0.000 0.441 382 Q N 0.000 119.816 119.800 0.026 0.000 2.315 382 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 382 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 382 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481