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 1chk_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGAGLDDPHK KEIAMELVSS AENSSLDWKA QYKYIEDIGD GRGYTGGIIG DATA SEQUENCE FCSGTGDMLE LVQHYTDLEP GNILAKYLPA LKKVNGSASH SGLGTPFTKD DATA SEQUENCE WATAAKDTVF QQAQNDERDR VYFDPAVSQA KADGLRALGQ FAYYDAIVMH DATA SEQUENCE GPGNDPTSFG GIRKTAMKKA RTPAQGGDET TYLNGFLDAR KAAMLTEAAH DATA SEQUENCE DDTSRVDTEQ RVFLKAGNLD LNPPLKWKTY GDPYVINS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 G N -0.273 108.517 108.800 -0.017 0.000 2.414 2 G HA2 0.554 4.457 3.960 -0.096 0.000 0.236 2 G HA3 0.554 4.457 3.960 -0.096 0.000 0.236 2 G C 1.088 175.977 174.900 -0.017 0.000 1.293 2 G CA 0.557 45.648 45.100 -0.016 0.000 0.869 2 G HN 2.041 nan 8.290 nan 0.000 0.556 3 A N 1.733 124.547 122.820 -0.010 0.000 2.067 3 A HA 0.390 4.653 4.320 -0.096 0.000 0.219 3 A C 2.206 179.784 177.584 -0.011 0.000 1.158 3 A CA 1.725 53.759 52.037 -0.006 0.000 0.661 3 A CB -0.917 18.087 19.000 0.006 0.000 0.801 3 A HN 2.518 nan 8.150 nan 0.000 0.452 4 G N -0.896 107.894 108.800 -0.018 0.000 2.591 4 G HA2 -0.302 3.600 3.960 -0.096 0.000 0.298 4 G HA3 -0.302 3.600 3.960 -0.096 0.000 0.298 4 G C 0.602 175.495 174.900 -0.012 0.000 1.195 4 G CA 0.390 45.473 45.100 -0.029 0.000 0.989 4 G HN 0.854 nan 8.290 nan 0.000 0.551 5 L N 1.696 122.914 121.223 -0.009 0.000 2.610 5 L HA 0.273 4.555 4.340 -0.096 0.000 0.232 5 L C 1.908 178.878 176.870 0.167 0.000 1.149 5 L CA 1.779 56.653 54.840 0.056 0.000 0.872 5 L CB -0.078 41.995 42.059 0.024 0.000 0.992 5 L HN 0.496 nan 8.230 nan 0.000 0.447 6 D N -0.909 119.551 120.400 0.100 0.000 2.348 6 D HA -0.072 4.510 4.640 -0.096 0.000 0.211 6 D C 0.290 176.623 176.300 0.055 0.000 0.998 6 D CA 0.201 54.271 54.000 0.117 0.000 0.873 6 D CB 0.060 40.907 40.800 0.078 0.000 0.925 6 D HN 0.301 nan 8.370 nan 0.000 0.524 7 D N 1.289 121.711 120.400 0.037 0.000 2.451 7 D HA -0.043 4.539 4.640 -0.096 0.000 0.254 7 D C -1.184 175.133 176.300 0.029 0.000 1.204 7 D CA -1.236 52.782 54.000 0.029 0.000 0.896 7 D CB 1.292 42.108 40.800 0.026 0.000 1.136 7 D HN 0.010 nan 8.370 nan 0.000 0.499 8 P HA -0.252 nan 4.420 nan 0.000 0.217 8 P C 1.005 178.345 177.300 0.066 0.000 1.148 8 P CA 1.340 64.452 63.100 0.020 0.000 0.834 8 P CB 0.125 31.843 31.700 0.030 0.000 0.783 9 H N 0.047 119.111 119.070 -0.011 0.000 2.436 9 H HA 0.033 4.531 4.556 -0.095 0.000 0.294 9 H C 2.048 177.364 175.328 -0.021 0.000 1.048 9 H CA 1.563 57.607 56.048 -0.006 0.000 1.353 9 H CB -0.195 29.564 29.762 -0.004 0.000 1.414 9 H HN -0.119 nan 8.280 nan 0.000 0.536 10 K N 0.590 120.936 120.400 -0.089 0.000 2.062 10 K HA -0.045 4.217 4.320 -0.096 0.000 0.205 10 K C 2.199 178.732 176.600 -0.110 0.000 1.051 10 K CA 1.054 57.254 56.287 -0.146 0.000 0.941 10 K CB -0.018 32.444 32.500 -0.063 0.000 0.719 10 K HN 0.184 nan 8.250 nan 0.000 0.440 11 K N 0.528 120.888 120.400 -0.068 0.000 2.063 11 K HA -0.241 4.021 4.320 -0.096 0.000 0.208 11 K C 1.939 178.423 176.600 -0.193 0.000 1.048 11 K CA 1.895 58.101 56.287 -0.135 0.000 0.928 11 K CB -0.119 32.226 32.500 -0.258 0.000 0.713 11 K HN 0.038 nan 8.250 nan 0.000 0.442 12 E N 0.983 121.108 120.200 -0.125 0.000 2.058 12 E HA -0.183 4.109 4.350 -0.096 0.000 0.194 12 E C 1.768 178.308 176.600 -0.100 0.000 0.997 12 E CA 1.638 58.005 56.400 -0.054 0.000 0.801 12 E CB -0.279 29.482 29.700 0.101 0.000 0.746 12 E HN 0.424 nan 8.360 nan 0.000 0.450 13 I N 0.320 120.772 120.570 -0.196 0.000 2.208 13 I HA -0.314 3.798 4.170 -0.096 0.000 0.245 13 I C 2.314 178.301 176.117 -0.217 0.000 1.097 13 I CA 1.300 62.467 61.300 -0.222 0.000 1.363 13 I CB -0.329 37.469 38.000 -0.337 0.000 1.051 13 I HN 0.246 nan 8.210 nan 0.000 0.413 14 A N 0.236 122.960 122.820 -0.161 0.000 1.930 14 A HA -0.191 4.071 4.320 -0.096 0.000 0.217 14 A C 2.292 179.904 177.584 0.047 0.000 1.175 14 A CA 1.267 53.295 52.037 -0.015 0.000 0.627 14 A CB -0.376 18.775 19.000 0.252 0.000 0.815 14 A HN 0.282 nan 8.150 nan 0.000 0.443 15 M N -0.243 119.255 119.600 -0.170 0.000 2.149 15 M HA -0.152 4.270 4.480 -0.096 0.000 0.261 15 M C 1.842 178.042 176.300 -0.166 0.000 1.064 15 M CA 1.478 56.525 55.300 -0.423 0.000 1.102 15 M CB -1.534 30.273 32.600 -1.320 0.000 1.369 15 M HN 0.532 nan 8.290 nan 0.000 0.408 16 E N -0.032 120.155 120.200 -0.020 0.000 2.072 16 E HA -0.171 4.121 4.350 -0.096 0.000 0.191 16 E C 2.042 178.697 176.600 0.091 0.000 0.985 16 E CA 0.781 57.264 56.400 0.138 0.000 0.801 16 E CB -0.075 29.727 29.700 0.169 0.000 0.750 16 E HN 0.177 nan 8.360 nan 0.000 0.452 17 L N 0.413 121.615 121.223 -0.035 0.000 2.046 17 L HA -0.160 4.122 4.340 -0.096 0.000 0.208 17 L C 2.250 179.166 176.870 0.076 0.000 1.077 17 L CA 1.299 56.052 54.840 -0.145 0.000 0.747 17 L CB -0.531 41.159 42.059 -0.614 0.000 0.896 17 L HN 0.013 nan 8.230 nan 0.000 0.432 18 V N -1.852 118.157 119.914 0.158 0.000 2.307 18 V HA -0.245 3.817 4.120 -0.096 0.000 0.245 18 V C 2.642 178.761 176.094 0.041 0.000 1.045 18 V CA 1.762 64.127 62.300 0.109 0.000 1.024 18 V CB -0.474 31.367 31.823 0.030 0.000 0.651 18 V HN 0.510 nan 8.190 nan 0.000 0.449 19 S N 0.344 116.074 115.700 0.050 0.000 2.447 19 S HA -0.159 4.254 4.470 -0.096 0.000 0.233 19 S C 2.236 176.845 174.600 0.016 0.000 1.006 19 S CA 1.633 59.863 58.200 0.049 0.000 0.957 19 S CB -0.330 62.951 63.200 0.134 0.000 0.773 19 S HN 0.828 nan 8.310 nan 0.000 0.507 20 S N 0.850 116.530 115.700 -0.034 0.000 2.402 20 S HA 0.142 4.554 4.470 -0.096 0.000 0.229 20 S C 1.923 176.496 174.600 -0.045 0.000 1.021 20 S CA 0.829 58.861 58.200 -0.280 0.000 0.974 20 S CB -0.505 62.379 63.200 -0.526 0.000 0.800 20 S HN 0.591 nan 8.310 nan 0.000 0.484 21 A N 1.343 124.209 122.820 0.077 0.000 1.943 21 A HA 0.209 4.472 4.320 -0.096 0.000 0.213 21 A C 2.160 179.877 177.584 0.222 0.000 1.181 21 A CA 0.619 52.770 52.037 0.190 0.000 0.653 21 A CB -0.178 18.871 19.000 0.082 0.000 0.833 21 A HN 0.381 nan 8.150 nan 0.000 0.451 22 E N -0.114 120.126 120.200 0.066 0.000 2.385 22 E HA 0.012 4.304 4.350 -0.096 0.000 0.194 22 E C 0.063 176.645 176.600 -0.030 0.000 1.013 22 E CA 0.780 57.173 56.400 -0.012 0.000 0.866 22 E CB -0.043 29.605 29.700 -0.086 0.000 0.832 22 E HN 0.780 nan 8.360 nan 0.000 0.500 23 N N -1.385 117.322 118.700 0.011 0.000 1.997 23 N HA 0.031 4.713 4.740 -0.096 0.000 0.225 23 N C -0.559 174.983 175.510 0.054 0.000 1.383 23 N CA 0.112 53.158 53.050 -0.007 0.000 0.770 23 N CB 1.112 39.581 38.487 -0.031 0.000 1.178 23 N HN -0.239 nan 8.380 nan 0.000 0.515 24 S N 0.181 115.951 115.700 0.117 0.000 3.581 24 S HA -0.187 4.225 4.470 -0.096 0.000 0.354 24 S C -0.357 174.389 174.600 0.243 0.000 1.059 24 S CA 1.167 59.509 58.200 0.236 0.000 1.060 24 S CB -1.317 62.021 63.200 0.230 0.000 0.908 24 S HN 0.521 nan 8.310 nan 0.000 0.475 25 S N -0.946 114.824 115.700 0.117 0.000 2.533 25 S HA 0.659 5.071 4.470 -0.096 0.000 0.271 25 S C 0.342 174.996 174.600 0.090 0.000 1.143 25 S CA -0.881 57.407 58.200 0.147 0.000 0.891 25 S CB 1.010 64.273 63.200 0.106 0.000 1.105 25 S HN 0.034 nan 8.310 nan 0.000 0.468 26 L N 2.369 123.677 121.223 0.141 0.000 2.179 26 L HA 0.254 4.536 4.340 -0.096 0.000 0.208 26 L C 1.147 178.123 176.870 0.177 0.000 1.096 26 L CA 1.299 56.240 54.840 0.168 0.000 0.779 26 L CB -0.918 41.263 42.059 0.203 0.000 0.922 26 L HN 0.792 nan 8.230 nan 0.000 0.443 27 D N 0.198 120.659 120.400 0.102 0.000 2.540 27 D HA -0.150 4.432 4.640 -0.096 0.000 0.237 27 D C 1.598 177.885 176.300 -0.021 0.000 1.181 27 D CA -0.117 53.889 54.000 0.009 0.000 1.119 27 D CB -0.103 40.691 40.800 -0.009 0.000 1.119 27 D HN 0.338 nan 8.370 nan 0.000 0.498 28 W N 2.662 123.945 121.300 -0.029 0.000 2.392 28 W HA -0.104 4.498 4.660 -0.096 0.000 0.279 28 W C 0.768 177.186 176.519 -0.168 0.000 1.225 28 W CA 0.099 57.391 57.345 -0.088 0.000 1.233 28 W CB -0.468 28.943 29.460 -0.081 0.000 1.122 28 W HN 0.201 nan 8.180 nan 0.000 0.561 29 K N 0.975 120.873 120.400 -0.836 0.000 2.288 29 K HA 0.002 4.264 4.320 -0.096 0.000 0.201 29 K C 2.415 178.825 176.600 -0.317 0.000 1.048 29 K CA 1.164 56.953 56.287 -0.831 0.000 0.956 29 K CB -0.305 31.735 32.500 -0.767 0.000 0.746 29 K HN 0.130 nan 8.250 nan 0.000 0.461 30 A N 1.236 123.951 122.820 -0.176 0.000 2.125 30 A HA -0.147 4.115 4.320 -0.096 0.000 0.219 30 A C 1.729 179.314 177.584 0.002 0.000 1.156 30 A CA 1.124 53.138 52.037 -0.039 0.000 0.671 30 A CB -0.113 18.880 19.000 -0.012 0.000 0.794 30 A HN 0.199 nan 8.150 nan 0.000 0.459 31 Q N -1.548 118.210 119.800 -0.071 0.000 2.444 31 Q HA -0.019 4.263 4.340 -0.096 0.000 0.206 31 Q C 1.026 177.078 176.000 0.087 0.000 0.948 31 Q CA 0.369 56.177 55.803 0.007 0.000 0.946 31 Q CB -0.363 28.337 28.738 -0.065 0.000 1.027 31 Q HN 0.820 nan 8.270 nan 0.000 0.513 32 Y N 2.099 122.459 120.300 0.100 0.000 2.151 32 Y HA -0.266 4.227 4.550 -0.095 0.000 0.284 32 Y C 2.245 178.242 175.900 0.162 0.000 1.166 32 Y CA 1.750 59.881 58.100 0.051 0.000 1.163 32 Y CB -0.268 38.144 38.460 -0.080 0.000 0.974 32 Y HN 0.220 nan 8.280 nan 0.000 0.511 33 K N -0.887 119.724 120.400 0.352 0.000 2.459 33 K HA -0.112 4.151 4.320 -0.096 0.000 0.193 33 K C 0.190 177.063 176.600 0.455 0.000 1.030 33 K CA 0.124 56.633 56.287 0.370 0.000 1.026 33 K CB -0.603 32.032 32.500 0.225 0.000 0.809 33 K HN 0.236 nan 8.250 nan 0.000 0.504 34 Y N 2.013 122.476 120.300 0.271 0.000 2.526 34 Y HA 0.213 4.704 4.550 -0.098 0.000 0.330 34 Y C -0.366 175.544 175.900 0.017 0.000 1.156 34 Y CA -0.321 57.859 58.100 0.134 0.000 1.419 34 Y CB 0.471 38.988 38.460 0.094 0.000 1.250 34 Y HN 0.174 nan 8.280 nan 0.000 0.540 35 I N 5.492 125.735 120.570 -0.545 0.000 2.680 35 I HA 0.449 4.561 4.170 -0.096 0.000 0.291 35 I C -1.834 173.890 176.117 -0.654 0.000 1.244 35 I CA -0.160 60.707 61.300 -0.721 0.000 1.042 35 I CB 1.943 39.320 38.000 -1.038 0.000 1.277 35 I HN 0.784 nan 8.210 nan 0.000 0.423 36 E N 4.527 124.477 120.200 -0.418 0.000 2.422 36 E HA 0.213 4.505 4.350 -0.096 0.000 0.289 36 E C -2.082 174.530 176.600 0.020 0.000 0.985 36 E CA -0.625 55.654 56.400 -0.202 0.000 0.812 36 E CB 1.097 30.545 29.700 -0.420 0.000 1.226 36 E HN 0.588 nan 8.360 nan 0.000 0.419 37 D N 4.944 125.371 120.400 0.045 0.000 2.336 37 D HA 0.116 4.698 4.640 -0.096 0.000 0.249 37 D C 0.856 177.160 176.300 0.007 0.000 1.213 37 D CA -0.180 53.802 54.000 -0.031 0.000 0.870 37 D CB 0.801 41.543 40.800 -0.097 0.000 1.076 37 D HN 0.438 nan 8.370 nan 0.000 0.483 38 I N 2.930 123.516 120.570 0.026 0.000 3.444 38 I HA 0.026 4.138 4.170 -0.096 0.000 0.287 38 I C 1.843 177.968 176.117 0.013 0.000 1.302 38 I CA 0.582 61.903 61.300 0.036 0.000 1.368 38 I CB -1.177 36.864 38.000 0.067 0.000 1.048 38 I HN 0.783 nan 8.210 nan 0.000 0.487 39 G N 2.271 111.067 108.800 -0.006 0.000 2.143 39 G HA2 -0.266 3.636 3.960 -0.096 0.000 0.248 39 G HA3 -0.266 3.636 3.960 -0.096 0.000 0.248 39 G C 0.351 175.241 174.900 -0.016 0.000 0.991 39 G CA 0.618 45.707 45.100 -0.018 0.000 0.689 39 G HN 0.521 nan 8.290 nan 0.000 0.522 40 D N -0.633 119.762 120.400 -0.007 0.000 2.388 40 D HA 0.413 4.995 4.640 -0.096 0.000 0.221 40 D C 1.647 177.942 176.300 -0.010 0.000 1.133 40 D CA 0.135 54.132 54.000 -0.006 0.000 0.831 40 D CB -0.422 40.380 40.800 0.004 0.000 0.962 40 D HN 1.484 nan 8.370 nan 0.000 0.502 41 G N 1.051 109.840 108.800 -0.019 0.000 2.159 41 G HA2 -0.371 3.531 3.960 -0.096 0.000 0.256 41 G HA3 -0.371 3.531 3.960 -0.096 0.000 0.256 41 G C 1.064 175.959 174.900 -0.008 0.000 0.977 41 G CA 0.206 45.294 45.100 -0.021 0.000 0.652 41 G HN 0.459 nan 8.290 nan 0.000 0.531 42 R N -0.099 120.403 120.500 0.003 0.000 2.397 42 R HA 0.491 4.773 4.340 -0.096 0.000 0.241 42 R C 1.685 178.001 176.300 0.027 0.000 0.914 42 R CA 0.822 56.937 56.100 0.024 0.000 1.071 42 R CB 0.549 30.876 30.300 0.045 0.000 1.116 42 R HN 1.418 nan 8.270 nan 0.000 0.524 43 G N 0.592 109.385 108.800 -0.011 0.000 2.481 43 G HA2 -0.313 3.589 3.960 -0.096 0.000 0.230 43 G HA3 -0.313 3.589 3.960 -0.096 0.000 0.230 43 G C -0.866 173.971 174.900 -0.105 0.000 1.210 43 G CA -0.612 44.457 45.100 -0.051 0.000 0.936 43 G HN 0.128 nan 8.290 nan 0.000 0.583 44 Y N 1.195 121.525 120.300 0.051 0.000 2.336 44 Y HA 0.567 5.059 4.550 -0.096 0.000 0.331 44 Y C 1.260 177.163 175.900 0.005 0.000 1.211 44 Y CA 0.591 58.677 58.100 -0.023 0.000 1.346 44 Y CB 1.479 39.902 38.460 -0.061 0.000 1.271 44 Y HN 0.491 nan 8.280 nan 0.000 0.538 45 T N 2.108 116.756 114.554 0.156 0.000 2.812 45 T HA 0.721 5.013 4.350 -0.096 0.000 0.282 45 T C -0.050 174.735 174.700 0.142 0.000 0.990 45 T CA -0.716 61.482 62.100 0.164 0.000 0.960 45 T CB 1.200 70.179 68.868 0.184 0.000 0.948 45 T HN 0.931 nan 8.240 nan 0.000 0.438 46 G N 0.479 109.381 108.800 0.169 0.000 2.684 46 G HA2 0.742 4.644 3.960 -0.096 0.000 0.290 46 G HA3 0.742 4.644 3.960 -0.096 0.000 0.290 46 G C -0.154 175.110 174.900 0.606 0.000 1.425 46 G CA 0.038 45.251 45.100 0.187 0.000 0.822 46 G HN 1.055 nan 8.290 nan 0.000 0.482 47 G N -1.080 108.173 108.800 0.754 0.000 2.828 47 G HA2 0.024 3.927 3.960 -0.096 0.000 0.463 47 G HA3 0.024 3.927 3.960 -0.096 0.000 0.463 47 G C 1.111 176.231 174.900 0.366 0.000 1.394 47 G CA 0.378 45.906 45.100 0.713 0.000 0.862 47 G HN 1.914 nan 8.290 nan 0.000 0.540 48 I N -1.734 118.992 120.570 0.260 0.000 2.657 48 I HA 0.053 4.165 4.170 -0.096 0.000 0.261 48 I C 1.685 177.750 176.117 -0.088 0.000 1.212 48 I CA 2.197 63.518 61.300 0.036 0.000 1.453 48 I CB -0.460 37.547 38.000 0.012 0.000 1.092 48 I HN 0.665 nan 8.210 nan 0.000 0.452 49 I N -1.356 119.059 120.570 -0.260 0.000 3.813 49 I HA 0.611 4.723 4.170 -0.096 0.000 0.323 49 I C 0.784 176.635 176.117 -0.443 0.000 1.536 49 I CA -0.356 60.689 61.300 -0.424 0.000 1.083 49 I CB 0.382 38.016 38.000 -0.610 0.000 1.265 49 I HN 0.106 nan 8.210 nan 0.000 0.507 50 G N 1.392 110.040 108.800 -0.252 0.000 2.417 50 G HA2 -0.258 3.644 3.960 -0.096 0.000 0.291 50 G HA3 -0.258 3.644 3.960 -0.096 0.000 0.291 50 G C -0.256 174.588 174.900 -0.093 0.000 1.094 50 G CA -0.392 44.650 45.100 -0.098 0.000 1.146 50 G HN 0.307 nan 8.290 nan 0.000 0.519 51 F N -0.444 119.611 119.950 0.175 0.000 2.529 51 F HA 0.461 4.934 4.527 -0.090 0.000 0.365 51 F C 1.461 177.368 175.800 0.179 0.000 1.102 51 F CA -0.354 57.775 58.000 0.214 0.000 1.271 51 F CB 0.587 39.776 39.000 0.315 0.000 1.120 51 F HN 0.296 nan 8.300 nan 0.000 0.579 52 C N 0.944 120.428 119.300 0.307 0.000 2.614 52 C HA 0.344 4.746 4.460 -0.096 0.000 0.320 52 C C 1.316 176.444 174.990 0.230 0.000 1.200 52 C CA -0.660 58.496 59.018 0.230 0.000 1.700 52 C CB 1.650 29.483 27.740 0.155 0.000 2.275 52 C HN 0.941 nan 8.230 nan 0.000 0.492 53 S N 0.643 116.471 115.700 0.213 0.000 2.489 53 S HA -0.011 4.401 4.470 -0.096 0.000 0.228 53 S C 1.587 176.262 174.600 0.127 0.000 0.995 53 S CA 1.027 59.334 58.200 0.179 0.000 0.934 53 S CB -0.349 62.962 63.200 0.186 0.000 0.771 53 S HN 1.071 nan 8.310 nan 0.000 0.522 54 G N 1.961 110.827 108.800 0.108 0.000 2.511 54 G HA2 -0.018 3.884 3.960 -0.096 0.000 0.217 54 G HA3 -0.018 3.884 3.960 -0.096 0.000 0.217 54 G C 1.461 176.411 174.900 0.083 0.000 1.133 54 G CA 1.055 46.202 45.100 0.077 0.000 0.792 54 G HN 0.673 nan 8.290 nan 0.000 0.539 55 T N -3.271 111.348 114.554 0.107 0.000 3.060 55 T HA 0.394 4.686 4.350 -0.096 0.000 0.249 55 T C 1.960 176.733 174.700 0.121 0.000 1.079 55 T CA 0.961 63.126 62.100 0.109 0.000 1.013 55 T CB 0.400 69.339 68.868 0.119 0.000 0.975 55 T HN 1.147 nan 8.240 nan 0.000 0.518 56 G N 2.703 111.585 108.800 0.138 0.000 2.253 56 G HA2 -0.351 3.551 3.960 -0.096 0.000 0.251 56 G HA3 -0.351 3.551 3.960 -0.096 0.000 0.251 56 G C 0.755 175.767 174.900 0.187 0.000 0.998 56 G CA 0.596 45.782 45.100 0.143 0.000 0.621 56 G HN 0.684 nan 8.290 nan 0.000 0.524 57 D N 0.303 120.842 120.400 0.231 0.000 2.277 57 D HA 0.065 4.647 4.640 -0.096 0.000 0.208 57 D C 2.191 178.730 176.300 0.398 0.000 0.962 57 D CA 1.183 55.370 54.000 0.312 0.000 0.865 57 D CB -0.472 40.539 40.800 0.350 0.000 0.939 57 D HN 0.526 nan 8.370 nan 0.000 0.510 58 M N 0.049 119.880 119.600 0.385 0.000 2.132 58 M HA -0.078 4.345 4.480 -0.096 0.000 0.263 58 M C 2.050 178.546 176.300 0.328 0.000 1.065 58 M CA 0.971 56.516 55.300 0.408 0.000 1.122 58 M CB -0.002 32.843 32.600 0.409 0.000 1.365 58 M HN 0.059 nan 8.290 nan 0.000 0.411 59 L N 0.413 121.792 121.223 0.260 0.000 2.017 59 L HA -0.201 4.082 4.340 -0.096 0.000 0.208 59 L C 1.786 178.777 176.870 0.203 0.000 1.073 59 L CA 2.084 57.050 54.840 0.211 0.000 0.745 59 L CB -1.052 41.103 42.059 0.161 0.000 0.894 59 L HN 0.433 nan 8.230 nan 0.000 0.432 60 E N 0.023 120.344 120.200 0.201 0.000 2.049 60 E HA -0.308 3.984 4.350 -0.096 0.000 0.198 60 E C 2.164 178.895 176.600 0.219 0.000 1.007 60 E CA 1.770 58.285 56.400 0.192 0.000 0.809 60 E CB -0.271 29.542 29.700 0.189 0.000 0.749 60 E HN 0.433 nan 8.360 nan 0.000 0.450 61 L N 0.802 122.152 121.223 0.212 0.000 1.990 61 L HA -0.185 4.097 4.340 -0.096 0.000 0.213 61 L C 2.442 179.464 176.870 0.254 0.000 1.072 61 L CA 1.915 56.844 54.840 0.148 0.000 0.755 61 L CB -0.460 41.522 42.059 -0.129 0.000 0.889 61 L HN 0.174 nan 8.230 nan 0.000 0.432 62 V N -2.425 117.659 119.914 0.282 0.000 3.406 62 V HA -0.071 3.991 4.120 -0.096 0.000 0.263 62 V C 2.252 178.481 176.094 0.225 0.000 1.172 62 V CA 1.181 63.666 62.300 0.310 0.000 1.140 62 V CB -0.444 31.575 31.823 0.326 0.000 0.784 62 V HN 0.661 nan 8.190 nan 0.000 0.467 63 Q N 1.367 121.286 119.800 0.199 0.000 2.079 63 Q HA -0.229 4.053 4.340 -0.096 0.000 0.200 63 Q C 2.138 178.237 176.000 0.166 0.000 0.974 63 Q CA 2.573 58.465 55.803 0.149 0.000 0.840 63 Q CB -0.913 27.909 28.738 0.141 0.000 0.898 63 Q HN 0.866 nan 8.270 nan 0.000 0.430 64 H N -0.818 118.330 119.070 0.130 0.000 2.387 64 H HA -0.131 4.367 4.556 -0.096 0.000 0.299 64 H C 1.473 176.907 175.328 0.175 0.000 1.090 64 H CA 1.870 57.996 56.048 0.130 0.000 1.332 64 H CB -0.433 29.407 29.762 0.130 0.000 1.386 64 H HN 0.421 nan 8.280 nan 0.000 0.516 65 Y N 0.684 120.927 120.300 -0.095 0.000 2.200 65 Y HA -0.105 4.388 4.550 -0.096 0.000 0.290 65 Y C 2.312 178.135 175.900 -0.128 0.000 1.137 65 Y CA 1.933 59.954 58.100 -0.131 0.000 1.163 65 Y CB -0.658 37.788 38.460 -0.025 0.000 0.988 65 Y HN 0.188 nan 8.280 nan 0.000 0.518 66 T N 0.416 114.879 114.554 -0.152 0.000 2.881 66 T HA -0.137 4.156 4.350 -0.096 0.000 0.270 66 T C 1.274 175.889 174.700 -0.141 0.000 1.068 66 T CA 1.528 63.500 62.100 -0.213 0.000 1.131 66 T CB -0.206 68.596 68.868 -0.109 0.000 0.871 66 T HN 0.346 nan 8.240 nan 0.000 0.479 67 D N 0.779 121.127 120.400 -0.086 0.000 2.149 67 D HA 0.026 4.608 4.640 -0.096 0.000 0.201 67 D C 1.960 178.204 176.300 -0.093 0.000 0.972 67 D CA 0.491 54.456 54.000 -0.058 0.000 0.835 67 D CB -0.259 40.547 40.800 0.011 0.000 0.966 67 D HN 0.199 nan 8.370 nan 0.000 0.476 68 L N 0.347 121.481 121.223 -0.149 0.000 2.056 68 L HA 0.008 4.290 4.340 -0.096 0.000 0.207 68 L C 0.939 177.745 176.870 -0.106 0.000 1.078 68 L CA 1.285 56.058 54.840 -0.113 0.000 0.749 68 L CB -0.146 41.841 42.059 -0.119 0.000 0.901 68 L HN -0.018 nan 8.230 nan 0.000 0.433 69 E N -1.328 118.760 120.200 -0.186 0.000 2.580 69 E HA 0.183 4.475 4.350 -0.096 0.000 0.248 69 E C -2.048 174.380 176.600 -0.287 0.000 1.018 69 E CA -1.525 54.740 56.400 -0.225 0.000 0.775 69 E CB 1.301 30.842 29.700 -0.265 0.000 1.378 69 E HN 0.008 nan 8.360 nan 0.000 0.401 70 P HA -0.053 nan 4.420 nan 0.000 0.221 70 P C 0.745 177.937 177.300 -0.179 0.000 1.145 70 P CA 1.012 64.012 63.100 -0.165 0.000 0.795 70 P CB 0.347 31.983 31.700 -0.107 0.000 0.775 71 G N -1.179 107.510 108.800 -0.184 0.000 3.899 71 G HA2 0.061 3.963 3.960 -0.096 0.000 0.293 71 G HA3 0.061 3.963 3.960 -0.096 0.000 0.293 71 G C -0.049 174.737 174.900 -0.189 0.000 1.054 71 G CA -0.325 44.680 45.100 -0.159 0.000 0.846 71 G HN 0.300 nan 8.290 nan 0.000 0.525 72 N N -0.547 117.974 118.700 -0.299 0.000 2.381 72 N HA 0.050 4.732 4.740 -0.096 0.000 0.241 72 N C 1.278 176.661 175.510 -0.212 0.000 1.279 72 N CA -0.496 52.349 53.050 -0.342 0.000 0.896 72 N CB 1.207 39.188 38.487 -0.844 0.000 1.118 72 N HN -0.029 nan 8.380 nan 0.000 0.438 73 I N 0.008 120.505 120.570 -0.122 0.000 2.756 73 I HA -0.116 3.996 4.170 -0.096 0.000 0.262 73 I C 0.895 177.022 176.117 0.016 0.000 1.225 73 I CA 0.908 62.177 61.300 -0.052 0.000 1.472 73 I CB 0.012 38.002 38.000 -0.017 0.000 1.094 73 I HN 0.602 nan 8.210 nan 0.000 0.454 74 L N 0.029 121.272 121.223 0.032 0.000 2.529 74 L HA 0.136 4.418 4.340 -0.096 0.000 0.223 74 L C 2.590 179.552 176.870 0.153 0.000 1.113 74 L CA 0.541 55.527 54.840 0.244 0.000 0.861 74 L CB -0.499 41.666 42.059 0.177 0.000 1.012 74 L HN 0.186 nan 8.230 nan 0.000 0.461 75 A N 1.688 124.485 122.820 -0.040 0.000 2.070 75 A HA -0.215 4.048 4.320 -0.096 0.000 0.220 75 A C 2.221 179.760 177.584 -0.076 0.000 1.159 75 A CA 1.677 53.678 52.037 -0.059 0.000 0.656 75 A CB -0.320 18.604 19.000 -0.125 0.000 0.800 75 A HN 0.538 nan 8.150 nan 0.000 0.453 76 K N -1.885 118.405 120.400 -0.183 0.000 2.365 76 K HA -0.067 4.195 4.320 -0.096 0.000 0.199 76 K C 1.052 177.492 176.600 -0.267 0.000 1.045 76 K CA 1.236 57.366 56.287 -0.262 0.000 0.962 76 K CB -0.424 31.841 32.500 -0.391 0.000 0.759 76 K HN 0.442 nan 8.250 nan 0.000 0.469 77 Y N 1.257 121.582 120.300 0.041 0.000 2.546 77 Y HA 0.161 4.654 4.550 -0.095 0.000 0.287 77 Y C 1.633 177.533 175.900 -0.000 0.000 1.158 77 Y CA -0.144 57.970 58.100 0.023 0.000 1.307 77 Y CB -0.198 38.313 38.460 0.084 0.000 1.036 77 Y HN -0.063 nan 8.280 nan 0.000 0.532 78 L N 0.125 121.428 121.223 0.134 0.000 2.083 78 L HA -0.163 4.119 4.340 -0.096 0.000 0.209 78 L C -0.448 176.461 176.870 0.065 0.000 1.083 78 L CA 1.123 56.022 54.840 0.098 0.000 0.752 78 L CB -1.463 40.639 42.059 0.072 0.000 0.899 78 L HN 0.161 nan 8.230 nan 0.000 0.433 79 P HA -0.193 nan 4.420 nan 0.000 0.215 79 P C 1.461 178.784 177.300 0.038 0.000 1.157 79 P CA 1.863 64.983 63.100 0.034 0.000 0.868 79 P CB 0.017 31.729 31.700 0.020 0.000 0.788 80 A N -0.787 122.060 122.820 0.046 0.000 1.873 80 A HA -0.146 4.117 4.320 -0.096 0.000 0.215 80 A C 2.083 179.670 177.584 0.006 0.000 1.186 80 A CA 1.262 53.317 52.037 0.030 0.000 0.616 80 A CB -1.667 17.358 19.000 0.041 0.000 0.823 80 A HN 0.033 nan 8.150 nan 0.000 0.442 81 L N 0.316 121.536 121.223 -0.004 0.000 2.021 81 L HA -0.243 4.040 4.340 -0.096 0.000 0.215 81 L C 2.384 179.280 176.870 0.044 0.000 1.074 81 L CA 2.159 57.001 54.840 0.003 0.000 0.760 81 L CB -1.032 41.061 42.059 0.056 0.000 0.889 81 L HN 0.416 nan 8.230 nan 0.000 0.433 82 K N -0.193 120.239 120.400 0.053 0.000 2.009 82 K HA -0.213 4.049 4.320 -0.096 0.000 0.210 82 K C 1.853 178.479 176.600 0.043 0.000 1.049 82 K CA 1.963 58.282 56.287 0.053 0.000 0.929 82 K CB -0.189 32.341 32.500 0.049 0.000 0.714 82 K HN 0.477 nan 8.250 nan 0.000 0.440 83 K N 0.337 120.758 120.400 0.035 0.000 2.365 83 K HA 0.051 4.313 4.320 -0.096 0.000 0.197 83 K C 1.724 178.342 176.600 0.030 0.000 1.042 83 K CA 0.473 56.778 56.287 0.031 0.000 0.987 83 K CB 0.185 32.700 32.500 0.026 0.000 0.779 83 K HN -0.133 nan 8.250 nan 0.000 0.484 84 V N 2.022 121.954 119.914 0.030 0.000 3.041 84 V HA -0.077 3.985 4.120 -0.096 0.000 0.260 84 V C 0.415 176.533 176.094 0.040 0.000 1.105 84 V CA 0.399 62.719 62.300 0.033 0.000 1.125 84 V CB -0.693 31.146 31.823 0.026 0.000 0.730 84 V HN 0.451 nan 8.190 nan 0.000 0.479 85 N N 0.850 119.578 118.700 0.047 0.000 2.395 85 N HA 0.201 4.883 4.740 -0.096 0.000 0.246 85 N C 1.076 176.614 175.510 0.047 0.000 1.246 85 N CA 1.454 54.538 53.050 0.057 0.000 0.879 85 N CB 0.708 39.234 38.487 0.064 0.000 1.098 85 N HN 0.387 nan 8.380 nan 0.000 0.444 86 G N 0.538 109.369 108.800 0.050 0.000 2.153 86 G HA2 -0.222 3.680 3.960 -0.096 0.000 0.252 86 G HA3 -0.222 3.680 3.960 -0.096 0.000 0.252 86 G C -0.036 174.881 174.900 0.028 0.000 0.994 86 G CA 0.849 45.972 45.100 0.039 0.000 0.698 86 G HN 1.236 nan 8.290 nan 0.000 0.521 87 S N -2.282 113.434 115.700 0.027 0.000 2.671 87 S HA 0.828 5.240 4.470 -0.096 0.000 0.277 87 S C 0.412 175.016 174.600 0.007 0.000 1.165 87 S CA 0.148 58.355 58.200 0.011 0.000 0.822 87 S CB 1.612 64.816 63.200 0.006 0.000 1.150 87 S HN 1.719 nan 8.310 nan 0.000 0.479 88 A N 0.782 123.590 122.820 -0.020 0.000 2.462 88 A HA 0.585 4.847 4.320 -0.096 0.000 0.261 88 A C 0.839 178.382 177.584 -0.069 0.000 1.323 88 A CA -0.143 51.869 52.037 -0.042 0.000 0.913 88 A CB -0.929 18.026 19.000 -0.074 0.000 1.028 88 A HN 0.880 nan 8.150 nan 0.000 0.511 89 S N -0.709 114.977 115.700 -0.023 0.000 2.579 89 S HA 0.146 4.558 4.470 -0.096 0.000 0.275 89 S C 0.684 175.366 174.600 0.137 0.000 1.345 89 S CA -0.027 58.165 58.200 -0.013 0.000 1.031 89 S CB 0.099 63.304 63.200 0.008 0.000 0.892 89 S HN 0.646 nan 8.310 nan 0.000 0.529 90 H N 1.208 120.253 119.070 -0.042 0.000 2.672 90 H HA 0.227 4.724 4.556 -0.098 0.000 0.277 90 H C 0.190 175.547 175.328 0.049 0.000 1.074 90 H CA -0.499 55.563 56.048 0.023 0.000 1.173 90 H CB 0.471 30.251 29.762 0.029 0.000 1.558 90 H HN 0.441 nan 8.280 nan 0.000 0.539 91 S N 0.601 116.377 115.700 0.126 0.000 2.596 91 S HA 0.118 4.530 4.470 -0.096 0.000 0.298 91 S C 1.433 176.072 174.600 0.065 0.000 1.255 91 S CA 0.804 59.053 58.200 0.082 0.000 1.083 91 S CB 0.475 63.706 63.200 0.052 0.000 0.837 91 S HN 0.809 nan 8.310 nan 0.000 0.499 92 G N 1.600 110.446 108.800 0.076 0.000 2.176 92 G HA2 -0.216 3.686 3.960 -0.096 0.000 0.253 92 G HA3 -0.216 3.686 3.960 -0.096 0.000 0.253 92 G C 0.220 175.176 174.900 0.093 0.000 0.979 92 G CA 0.315 45.467 45.100 0.085 0.000 0.641 92 G HN 0.500 nan 8.290 nan 0.000 0.530 93 L N 0.129 121.370 121.223 0.029 0.000 3.013 93 L HA 0.800 5.083 4.340 -0.096 0.000 0.181 93 L C 2.183 179.085 176.870 0.054 0.000 1.369 93 L CA 1.997 56.782 54.840 -0.092 0.000 1.743 93 L CB -1.387 40.532 42.059 -0.235 0.000 1.790 93 L HN 1.607 nan 8.230 nan 0.000 0.899 94 G N -0.743 108.129 108.800 0.120 0.000 2.697 94 G HA2 -0.318 3.584 3.960 -0.096 0.000 0.240 94 G HA3 -0.318 3.584 3.960 -0.096 0.000 0.240 94 G C 0.797 175.740 174.900 0.072 0.000 1.346 94 G CA 0.249 45.432 45.100 0.138 0.000 0.887 94 G HN 0.363 nan 8.290 nan 0.000 0.569 95 T N 2.140 116.737 114.554 0.073 0.000 2.685 95 T HA -0.105 4.187 4.350 -0.096 0.000 0.268 95 T C 0.190 174.907 174.700 0.028 0.000 1.034 95 T CA 2.695 64.817 62.100 0.036 0.000 1.149 95 T CB -0.999 67.899 68.868 0.050 0.000 0.860 95 T HN 0.463 nan 8.240 nan 0.000 0.449 96 P HA -0.059 nan 4.420 nan 0.000 0.216 96 P C 1.203 178.558 177.300 0.091 0.000 1.150 96 P CA 0.664 63.839 63.100 0.125 0.000 0.837 96 P CB -0.123 31.704 31.700 0.212 0.000 0.786 97 F N 1.244 121.028 119.950 -0.276 0.000 2.075 97 F HA -0.204 4.264 4.527 -0.099 0.000 0.297 97 F C 2.114 177.707 175.800 -0.344 0.000 1.113 97 F CA 2.319 59.932 58.000 -0.644 0.000 1.218 97 F CB -1.393 37.127 39.000 -0.799 0.000 0.984 97 F HN -0.051 nan 8.300 nan 0.000 0.472 98 T N -1.323 112.959 114.554 -0.453 0.000 2.821 98 T HA -0.193 4.099 4.350 -0.096 0.000 0.267 98 T C 2.153 176.723 174.700 -0.217 0.000 1.046 98 T CA 1.393 63.201 62.100 -0.487 0.000 1.139 98 T CB -0.612 68.031 68.868 -0.375 0.000 0.871 98 T HN 0.303 nan 8.240 nan 0.000 0.454 99 K N 1.278 121.610 120.400 -0.113 0.000 2.026 99 K HA -0.185 4.077 4.320 -0.096 0.000 0.208 99 K C 1.646 178.238 176.600 -0.013 0.000 1.048 99 K CA 1.958 58.224 56.287 -0.034 0.000 0.929 99 K CB -0.473 32.026 32.500 -0.001 0.000 0.713 99 K HN 0.248 nan 8.250 nan 0.000 0.439 100 D N 0.043 120.436 120.400 -0.012 0.000 2.178 100 D HA -0.183 4.399 4.640 -0.096 0.000 0.202 100 D C 1.530 177.817 176.300 -0.022 0.000 0.974 100 D CA 0.567 54.582 54.000 0.026 0.000 0.841 100 D CB -0.405 40.494 40.800 0.164 0.000 0.953 100 D HN 0.417 nan 8.370 nan 0.000 0.478 101 W N 1.925 123.023 121.300 -0.337 0.000 2.363 101 W HA -0.141 4.462 4.660 -0.094 0.000 0.296 101 W C 1.933 178.397 176.519 -0.091 0.000 1.212 101 W CA 1.791 58.954 57.345 -0.303 0.000 1.260 101 W CB -0.170 28.982 29.460 -0.512 0.000 1.131 101 W HN -0.030 nan 8.180 nan 0.000 0.530 102 A N 0.308 123.226 122.820 0.163 0.000 1.969 102 A HA -0.206 4.056 4.320 -0.096 0.000 0.218 102 A C 2.016 179.626 177.584 0.045 0.000 1.169 102 A CA 2.671 54.787 52.037 0.132 0.000 0.635 102 A CB -1.276 17.778 19.000 0.091 0.000 0.810 102 A HN 0.391 nan 8.150 nan 0.000 0.445 103 T N -2.623 111.935 114.554 0.007 0.000 2.937 103 T HA 0.184 4.476 4.350 -0.096 0.000 0.260 103 T C 1.975 176.650 174.700 -0.042 0.000 1.051 103 T CA 1.469 63.564 62.100 -0.008 0.000 1.141 103 T CB -0.507 68.359 68.868 -0.004 0.000 0.879 103 T HN 0.542 nan 8.240 nan 0.000 0.459 104 A N 1.856 124.610 122.820 -0.110 0.000 1.986 104 A HA 0.165 4.428 4.320 -0.096 0.000 0.220 104 A C 2.757 180.294 177.584 -0.078 0.000 1.171 104 A CA 2.085 53.996 52.037 -0.210 0.000 0.640 104 A CB -1.454 17.168 19.000 -0.631 0.000 0.811 104 A HN 0.911 nan 8.150 nan 0.000 0.451 105 A N -0.608 122.224 122.820 0.021 0.000 2.178 105 A HA -0.108 4.154 4.320 -0.096 0.000 0.218 105 A C 1.980 179.538 177.584 -0.043 0.000 1.157 105 A CA 1.591 53.654 52.037 0.042 0.000 0.689 105 A CB -0.348 18.689 19.000 0.061 0.000 0.787 105 A HN 0.613 nan 8.150 nan 0.000 0.465 106 K N 0.114 120.495 120.400 -0.032 0.000 2.243 106 K HA -0.004 4.258 4.320 -0.096 0.000 0.201 106 K C -0.559 176.004 176.600 -0.061 0.000 1.051 106 K CA 0.432 56.694 56.287 -0.042 0.000 0.970 106 K CB 0.055 32.542 32.500 -0.021 0.000 0.755 106 K HN 0.370 nan 8.250 nan 0.000 0.465 107 D N 1.544 121.914 120.400 -0.051 0.000 2.336 107 D HA 0.019 4.601 4.640 -0.096 0.000 0.249 107 D C 0.647 176.906 176.300 -0.069 0.000 1.213 107 D CA 0.221 54.201 54.000 -0.034 0.000 0.870 107 D CB 1.615 42.419 40.800 0.007 0.000 1.076 107 D HN -0.049 nan 8.370 nan 0.000 0.483 108 T N 1.453 115.959 114.554 -0.079 0.000 2.718 108 T HA -0.166 4.126 4.350 -0.096 0.000 0.266 108 T C 1.961 176.612 174.700 -0.080 0.000 1.033 108 T CA 1.038 63.077 62.100 -0.102 0.000 1.151 108 T CB 0.100 68.933 68.868 -0.059 0.000 0.853 108 T HN 0.259 nan 8.240 nan 0.000 0.466 109 V N 0.420 120.336 119.914 0.004 0.000 2.719 109 V HA -0.015 4.048 4.120 -0.096 0.000 0.252 109 V C 1.888 177.994 176.094 0.019 0.000 1.065 109 V CA 0.948 63.286 62.300 0.064 0.000 1.086 109 V CB -0.624 31.291 31.823 0.152 0.000 0.700 109 V HN 0.399 nan 8.190 nan 0.000 0.467 110 F N 1.500 121.203 119.950 -0.412 0.000 2.146 110 F HA -0.134 4.335 4.527 -0.096 0.000 0.298 110 F C 2.398 177.872 175.800 -0.543 0.000 1.096 110 F CA 1.543 58.999 58.000 -0.906 0.000 1.275 110 F CB -0.589 37.795 39.000 -1.027 0.000 1.008 110 F HN 0.216 nan 8.300 nan 0.000 0.480 111 Q N -0.291 119.236 119.800 -0.455 0.000 2.096 111 Q HA -0.290 3.992 4.340 -0.096 0.000 0.204 111 Q C 2.259 178.111 176.000 -0.245 0.000 0.982 111 Q CA 1.982 57.369 55.803 -0.694 0.000 0.850 111 Q CB -0.499 27.677 28.738 -0.937 0.000 0.901 111 Q HN 0.583 nan 8.270 nan 0.000 0.422 112 Q N 0.449 120.176 119.800 -0.121 0.000 2.050 112 Q HA -0.203 4.080 4.340 -0.096 0.000 0.202 112 Q C 2.077 178.121 176.000 0.075 0.000 0.980 112 Q CA 1.469 57.279 55.803 0.012 0.000 0.840 112 Q CB -0.193 28.562 28.738 0.029 0.000 0.898 112 Q HN 0.379 nan 8.270 nan 0.000 0.424 113 A N 0.627 123.473 122.820 0.044 0.000 1.908 113 A HA -0.259 4.003 4.320 -0.096 0.000 0.218 113 A C 1.990 179.655 177.584 0.135 0.000 1.181 113 A CA 1.749 53.880 52.037 0.157 0.000 0.627 113 A CB -0.621 18.446 19.000 0.112 0.000 0.818 113 A HN 0.567 nan 8.150 nan 0.000 0.445 114 Q N -0.653 119.107 119.800 -0.067 0.000 2.046 114 Q HA -0.170 4.112 4.340 -0.096 0.000 0.200 114 Q C 1.891 178.063 176.000 0.286 0.000 0.975 114 Q CA 1.439 57.251 55.803 0.015 0.000 0.836 114 Q CB -0.247 28.472 28.738 -0.031 0.000 0.896 114 Q HN 0.640 nan 8.270 nan 0.000 0.428 115 N N 0.981 119.830 118.700 0.247 0.000 2.149 115 N HA -0.152 4.530 4.740 -0.096 0.000 0.188 115 N C 1.173 176.786 175.510 0.173 0.000 1.019 115 N CA 1.290 54.473 53.050 0.222 0.000 0.857 115 N CB -0.303 38.297 38.487 0.189 0.000 0.997 115 N HN 0.235 nan 8.380 nan 0.000 0.426 116 D N 0.776 121.283 120.400 0.178 0.000 2.117 116 D HA -0.092 4.490 4.640 -0.096 0.000 0.198 116 D C 1.682 178.066 176.300 0.140 0.000 0.982 116 D CA 0.806 54.891 54.000 0.143 0.000 0.828 116 D CB -0.075 40.835 40.800 0.182 0.000 0.967 116 D HN 0.258 nan 8.370 nan 0.000 0.464 117 E N 0.496 120.830 120.200 0.223 0.000 2.152 117 E HA -0.107 4.185 4.350 -0.096 0.000 0.192 117 E C 2.074 178.896 176.600 0.371 0.000 0.983 117 E CA 0.232 56.812 56.400 0.300 0.000 0.818 117 E CB -0.009 29.988 29.700 0.495 0.000 0.758 117 E HN 0.239 nan 8.360 nan 0.000 0.467 118 R N 1.316 122.046 120.500 0.384 0.000 2.066 118 R HA -0.135 4.147 4.340 -0.096 0.000 0.232 118 R C 1.189 177.701 176.300 0.353 0.000 1.131 118 R CA 1.441 57.768 56.100 0.379 0.000 0.955 118 R CB -0.098 30.348 30.300 0.243 0.000 0.851 118 R HN 0.001 nan 8.270 nan 0.000 0.432 119 D N 0.189 120.718 120.400 0.215 0.000 2.149 119 D HA -0.129 4.453 4.640 -0.096 0.000 0.201 119 D C 2.003 178.402 176.300 0.165 0.000 0.972 119 D CA 0.846 54.957 54.000 0.185 0.000 0.835 119 D CB -0.212 40.637 40.800 0.082 0.000 0.966 119 D HN 0.263 nan 8.370 nan 0.000 0.476 120 R N 0.650 121.220 120.500 0.117 0.000 2.061 120 R HA -0.060 4.222 4.340 -0.096 0.000 0.230 120 R C 1.736 178.039 176.300 0.005 0.000 1.140 120 R CA 1.136 57.269 56.100 0.055 0.000 0.940 120 R CB -0.211 30.107 30.300 0.029 0.000 0.839 120 R HN 0.016 nan 8.270 nan 0.000 0.429 121 V N 0.224 120.110 119.914 -0.046 0.000 3.406 121 V HA -0.023 4.039 4.120 -0.096 0.000 0.263 121 V C 0.689 176.448 176.094 -0.558 0.000 1.172 121 V CA 0.981 63.087 62.300 -0.323 0.000 1.140 121 V CB -0.282 31.259 31.823 -0.471 0.000 0.784 121 V HN 0.346 nan 8.190 nan 0.000 0.467 122 Y N -2.949 117.403 120.300 0.087 0.000 3.116 122 Y HA 0.235 4.723 4.550 -0.104 0.000 0.220 122 Y C 1.621 177.618 175.900 0.162 0.000 0.965 122 Y CA -0.327 57.839 58.100 0.110 0.000 1.476 122 Y CB -0.463 38.113 38.460 0.192 0.000 1.493 122 Y HN 0.070 nan 8.280 nan 0.000 0.423 123 F N 1.797 121.887 119.950 0.234 0.000 2.113 123 F HA -0.160 4.309 4.527 -0.098 0.000 0.297 123 F C 1.680 177.418 175.800 -0.102 0.000 1.103 123 F CA 2.059 59.997 58.000 -0.104 0.000 1.248 123 F CB -0.093 38.725 39.000 -0.304 0.000 0.999 123 F HN -0.006 nan 8.300 nan 0.000 0.475 124 D N 0.124 120.587 120.400 0.105 0.000 2.149 124 D HA -0.049 4.533 4.640 -0.096 0.000 0.201 124 D C -0.492 175.759 176.300 -0.081 0.000 0.972 124 D CA 1.093 55.095 54.000 0.002 0.000 0.835 124 D CB -1.716 39.134 40.800 0.083 0.000 0.966 124 D HN 0.251 nan 8.370 nan 0.000 0.476 125 P HA -0.064 nan 4.420 nan 0.000 0.215 125 P C 1.252 178.471 177.300 -0.135 0.000 1.157 125 P CA 1.842 64.892 63.100 -0.084 0.000 0.863 125 P CB 0.033 31.676 31.700 -0.094 0.000 0.787 126 A N -0.802 121.874 122.820 -0.240 0.000 1.930 126 A HA -0.130 4.132 4.320 -0.096 0.000 0.217 126 A C 2.273 179.748 177.584 -0.181 0.000 1.175 126 A CA 1.663 53.517 52.037 -0.305 0.000 0.627 126 A CB -1.621 17.177 19.000 -0.337 0.000 0.815 126 A HN 0.029 nan 8.150 nan 0.000 0.443 127 V N 0.830 120.544 119.914 -0.333 0.000 2.591 127 V HA -0.167 3.896 4.120 -0.096 0.000 0.249 127 V C 2.888 178.864 176.094 -0.196 0.000 1.053 127 V CA 2.078 64.163 62.300 -0.358 0.000 1.068 127 V CB -0.511 30.930 31.823 -0.638 0.000 0.689 127 V HN 0.794 nan 8.190 nan 0.000 0.462 128 S N -0.143 115.481 115.700 -0.128 0.000 2.377 128 S HA -0.246 4.167 4.470 -0.096 0.000 0.223 128 S C 1.938 176.525 174.600 -0.022 0.000 1.030 128 S CA 1.238 59.399 58.200 -0.065 0.000 0.970 128 S CB -0.452 62.726 63.200 -0.037 0.000 0.830 128 S HN 0.470 nan 8.310 nan 0.000 0.473 129 Q N 2.524 122.350 119.800 0.044 0.000 2.045 129 Q HA -0.037 4.245 4.340 -0.096 0.000 0.206 129 Q C 2.197 178.267 176.000 0.116 0.000 0.991 129 Q CA 2.334 58.233 55.803 0.160 0.000 0.851 129 Q CB -1.164 27.800 28.738 0.377 0.000 0.911 129 Q HN 0.669 nan 8.270 nan 0.000 0.418 130 A N -0.043 122.757 122.820 -0.034 0.000 1.972 130 A HA -0.196 4.066 4.320 -0.096 0.000 0.219 130 A C 2.002 179.434 177.584 -0.254 0.000 1.169 130 A CA 1.664 53.441 52.037 -0.432 0.000 0.635 130 A CB -0.435 18.124 19.000 -0.735 0.000 0.810 130 A HN 0.396 nan 8.150 nan 0.000 0.446 131 K N -0.404 119.901 120.400 -0.158 0.000 2.001 131 K HA -0.038 4.224 4.320 -0.096 0.000 0.208 131 K C 2.343 178.891 176.600 -0.086 0.000 1.048 131 K CA 1.088 57.305 56.287 -0.116 0.000 0.932 131 K CB -0.343 32.104 32.500 -0.089 0.000 0.715 131 K HN 0.416 nan 8.250 nan 0.000 0.437 132 A N 1.814 124.601 122.820 -0.054 0.000 1.948 132 A HA -0.213 4.049 4.320 -0.096 0.000 0.220 132 A C 1.301 178.852 177.584 -0.054 0.000 1.177 132 A CA 2.089 54.105 52.037 -0.035 0.000 0.636 132 A CB -0.437 18.564 19.000 0.001 0.000 0.815 132 A HN 0.236 nan 8.150 nan 0.000 0.449 133 D N -1.352 119.004 120.400 -0.073 0.000 2.349 133 D HA 0.279 4.861 4.640 -0.096 0.000 0.224 133 D C 1.268 177.469 176.300 -0.164 0.000 1.029 133 D CA 1.090 55.015 54.000 -0.124 0.000 0.879 133 D CB -0.111 40.617 40.800 -0.121 0.000 0.906 133 D HN 0.655 nan 8.370 nan 0.000 0.528 134 G N 0.549 109.270 108.800 -0.132 0.000 2.132 134 G HA2 -0.255 3.647 3.960 -0.096 0.000 0.228 134 G HA3 -0.255 3.647 3.960 -0.096 0.000 0.228 134 G C 0.052 174.882 174.900 -0.116 0.000 1.000 134 G CA -0.300 44.732 45.100 -0.113 0.000 0.693 134 G HN 0.315 nan 8.290 nan 0.000 0.515 135 L N 0.013 121.143 121.223 -0.155 0.000 2.307 135 L HA 0.631 4.913 4.340 -0.096 0.000 0.282 135 L C 1.352 178.143 176.870 -0.133 0.000 1.051 135 L CA -1.079 53.666 54.840 -0.159 0.000 0.804 135 L CB 1.091 42.981 42.059 -0.281 0.000 1.197 135 L HN 0.145 nan 8.230 nan 0.000 0.431 136 R N 1.059 121.504 120.500 -0.092 0.000 2.745 136 R HA 0.276 4.558 4.340 -0.096 0.000 0.251 136 R C 1.299 177.550 176.300 -0.083 0.000 1.257 136 R CA 0.419 56.474 56.100 -0.075 0.000 1.102 136 R CB 0.161 30.433 30.300 -0.047 0.000 1.151 136 R HN 0.794 nan 8.270 nan 0.000 0.571 137 A N 0.608 123.391 122.820 -0.061 0.000 1.933 137 A HA -0.152 4.110 4.320 -0.096 0.000 0.218 137 A C 1.985 179.562 177.584 -0.011 0.000 1.175 137 A CA 1.450 53.456 52.037 -0.051 0.000 0.628 137 A CB -0.652 18.314 19.000 -0.057 0.000 0.814 137 A HN 0.544 nan 8.150 nan 0.000 0.444 138 L N 0.173 121.397 121.223 0.003 0.000 2.083 138 L HA -0.035 4.247 4.340 -0.096 0.000 0.209 138 L C 2.280 179.206 176.870 0.093 0.000 1.083 138 L CA 2.360 57.251 54.840 0.086 0.000 0.752 138 L CB -0.932 41.179 42.059 0.087 0.000 0.899 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 G N -1.540 107.245 108.800 -0.025 0.000 2.408 139 G HA2 -0.241 3.661 3.960 -0.096 0.000 0.217 139 G HA3 -0.241 3.661 3.960 -0.096 0.000 0.217 139 G C 1.483 176.217 174.900 -0.278 0.000 1.150 139 G CA 0.688 45.695 45.100 -0.156 0.000 0.776 139 G HN 0.523 nan 8.290 nan 0.000 0.542 140 Q N -0.979 118.697 119.800 -0.207 0.000 2.119 140 Q HA -0.014 4.268 4.340 -0.096 0.000 0.201 140 Q C 2.132 178.099 176.000 -0.055 0.000 0.972 140 Q CA 0.988 56.666 55.803 -0.210 0.000 0.847 140 Q CB -0.246 28.378 28.738 -0.189 0.000 0.903 140 Q HN 0.492 nan 8.270 nan 0.000 0.433 141 F N 0.984 120.903 119.950 -0.051 0.000 2.102 141 F HA -0.193 4.279 4.527 -0.091 0.000 0.298 141 F C 2.058 177.923 175.800 0.108 0.000 1.105 141 F CA 1.464 59.494 58.000 0.051 0.000 1.239 141 F CB -0.616 38.401 39.000 0.029 0.000 0.991 141 F HN 0.019 nan 8.300 nan 0.000 0.474 142 A N -0.523 122.224 122.820 -0.122 0.000 1.908 142 A HA -0.223 4.039 4.320 -0.096 0.000 0.218 142 A C 2.092 179.708 177.584 0.052 0.000 1.181 142 A CA 1.765 53.746 52.037 -0.094 0.000 0.627 142 A CB -1.519 17.546 19.000 0.107 0.000 0.818 142 A HN 0.524 nan 8.150 nan 0.000 0.445 143 Y N -1.929 118.256 120.300 -0.192 0.000 2.224 143 Y HA -0.182 4.314 4.550 -0.090 0.000 0.289 143 Y C 2.303 178.116 175.900 -0.144 0.000 1.146 143 Y CA 0.816 58.889 58.100 -0.045 0.000 1.182 143 Y CB -1.150 37.256 38.460 -0.090 0.000 0.983 143 Y HN 0.528 nan 8.280 nan 0.000 0.524 144 Y N 0.907 121.093 120.300 -0.191 0.000 2.163 144 Y HA -0.206 4.291 4.550 -0.088 0.000 0.288 144 Y C 2.192 177.943 175.900 -0.249 0.000 1.136 144 Y CA 1.723 59.674 58.100 -0.249 0.000 1.147 144 Y CB -0.778 37.544 38.460 -0.230 0.000 0.987 144 Y HN 0.148 nan 8.280 nan 0.000 0.509 145 D N -0.319 119.716 120.400 -0.608 0.000 2.116 145 D HA -0.216 4.366 4.640 -0.096 0.000 0.193 145 D C 2.253 178.367 176.300 -0.311 0.000 0.998 145 D CA 1.766 55.408 54.000 -0.597 0.000 0.836 145 D CB -0.369 39.988 40.800 -0.738 0.000 0.951 145 D HN 0.429 nan 8.370 nan 0.000 0.449 146 A N 0.216 122.983 122.820 -0.089 0.000 1.908 146 A HA -0.150 4.112 4.320 -0.096 0.000 0.218 146 A C 2.414 180.100 177.584 0.170 0.000 1.181 146 A CA 1.247 53.389 52.037 0.176 0.000 0.627 146 A CB -0.800 18.458 19.000 0.430 0.000 0.818 146 A HN 0.454 nan 8.150 nan 0.000 0.445 147 I N -1.022 119.565 120.570 0.029 0.000 2.617 147 I HA -0.107 4.005 4.170 -0.096 0.000 0.256 147 I C 2.151 178.291 176.117 0.039 0.000 1.167 147 I CA 0.668 62.004 61.300 0.061 0.000 1.469 147 I CB 0.099 37.996 38.000 -0.172 0.000 1.098 147 I HN 0.157 nan 8.210 nan 0.000 0.436 148 V N 0.852 120.609 119.914 -0.262 0.000 2.358 148 V HA -0.311 3.752 4.120 -0.096 0.000 0.246 148 V C 2.333 178.222 176.094 -0.342 0.000 1.047 148 V CA 2.337 64.341 62.300 -0.492 0.000 1.035 148 V CB -0.167 31.218 31.823 -0.730 0.000 0.658 148 V HN 0.497 nan 8.190 nan 0.000 0.452 149 M N -1.433 117.982 119.600 -0.309 0.000 2.334 149 M HA -0.079 4.344 4.480 -0.096 0.000 0.266 149 M C 1.777 177.849 176.300 -0.380 0.000 1.082 149 M CA 1.723 56.791 55.300 -0.387 0.000 1.141 149 M CB -0.036 32.222 32.600 -0.571 0.000 1.380 149 M HN 0.473 nan 8.290 nan 0.000 0.440 150 H N -0.322 118.768 119.070 0.034 0.000 2.750 150 H HA 0.407 4.876 4.556 -0.145 0.000 0.263 150 H C 0.567 175.965 175.328 0.116 0.000 0.964 150 H CA 0.450 56.550 56.048 0.087 0.000 1.205 150 H CB 0.631 30.440 29.762 0.079 0.000 1.454 150 H HN 0.513 nan 8.280 nan 0.000 0.503 151 G N 1.338 110.278 108.800 0.233 0.000 2.712 151 G HA2 -0.175 3.728 3.960 -0.096 0.000 0.686 151 G HA3 -0.175 3.728 3.960 -0.096 0.000 0.686 151 G C -2.753 172.273 174.900 0.211 0.000 1.321 151 G CA -0.801 44.441 45.100 0.237 0.000 0.813 151 G HN 0.069 nan 8.290 nan 0.000 0.599 152 P HA 0.510 nan 4.420 nan 0.000 0.270 152 P C 0.774 178.138 177.300 0.107 0.000 1.223 152 P CA 1.422 64.580 63.100 0.097 0.000 0.785 152 P CB 1.128 32.810 31.700 -0.030 0.000 0.923 153 G N 1.478 110.349 108.800 0.117 0.000 2.392 153 G HA2 -0.111 3.791 3.960 -0.096 0.000 0.677 153 G HA3 -0.111 3.791 3.960 -0.096 0.000 0.677 153 G C -0.673 174.257 174.900 0.051 0.000 1.334 153 G CA -0.695 44.447 45.100 0.071 0.000 0.961 153 G HN 0.485 nan 8.290 nan 0.000 0.616 154 N N 0.726 119.438 118.700 0.020 0.000 2.458 154 N HA 0.259 4.942 4.740 -0.096 0.000 0.274 154 N C -0.720 174.778 175.510 -0.020 0.000 1.242 154 N CA -0.107 52.936 53.050 -0.013 0.000 0.904 154 N CB 0.583 39.063 38.487 -0.012 0.000 1.206 154 N HN 0.554 nan 8.380 nan 0.000 0.510 155 D N 0.525 120.919 120.400 -0.010 0.000 2.302 155 D HA 0.124 4.706 4.640 -0.096 0.000 0.248 155 D C -1.128 175.145 176.300 -0.045 0.000 1.094 155 D CA -1.411 52.580 54.000 -0.016 0.000 0.897 155 D CB 1.134 41.935 40.800 0.002 0.000 1.200 155 D HN -0.015 nan 8.370 nan 0.000 0.429 156 P HA -0.221 nan 4.420 nan 0.000 0.218 156 P C 0.855 178.084 177.300 -0.119 0.000 1.150 156 P CA 1.569 64.618 63.100 -0.086 0.000 0.841 156 P CB -0.092 31.566 31.700 -0.070 0.000 0.784 157 T N -4.939 109.561 114.554 -0.090 0.000 3.060 157 T HA 0.168 4.460 4.350 -0.096 0.000 0.249 157 T C 1.004 175.653 174.700 -0.084 0.000 1.079 157 T CA -0.185 61.845 62.100 -0.116 0.000 1.013 157 T CB -0.319 68.521 68.868 -0.046 0.000 0.975 157 T HN -0.019 nan 8.240 nan 0.000 0.518 158 S N 1.268 116.958 115.700 -0.018 0.000 2.634 158 S HA 0.418 4.830 4.470 -0.096 0.000 0.261 158 S C 0.653 175.268 174.600 0.025 0.000 1.271 158 S CA -0.800 57.444 58.200 0.073 0.000 0.985 158 S CB 0.376 63.623 63.200 0.079 0.000 0.968 158 S HN 0.306 nan 8.310 nan 0.000 0.568 159 F N 1.909 121.872 119.950 0.021 0.000 2.120 159 F HA -0.080 4.385 4.527 -0.105 0.000 0.300 159 F C 2.090 177.862 175.800 -0.046 0.000 1.095 159 F CA 1.953 59.947 58.000 -0.010 0.000 1.249 159 F CB -0.916 38.097 39.000 0.022 0.000 0.995 159 F HN 0.633 nan 8.300 nan 0.000 0.480 160 G N -0.740 107.913 108.800 -0.244 0.000 2.448 160 G HA2 -0.065 3.837 3.960 -0.096 0.000 0.218 160 G HA3 -0.065 3.837 3.960 -0.096 0.000 0.218 160 G C 1.832 176.573 174.900 -0.265 0.000 1.135 160 G CA 0.528 45.450 45.100 -0.297 0.000 0.784 160 G HN 0.632 nan 8.290 nan 0.000 0.543 161 G N 0.915 109.590 108.800 -0.209 0.000 2.408 161 G HA2 -0.046 3.856 3.960 -0.096 0.000 0.215 161 G HA3 -0.046 3.856 3.960 -0.096 0.000 0.215 161 G C 1.708 176.460 174.900 -0.248 0.000 1.156 161 G CA 0.457 45.450 45.100 -0.178 0.000 0.793 161 G HN 0.413 nan 8.290 nan 0.000 0.535 162 I N -0.052 120.312 120.570 -0.344 0.000 2.252 162 I HA -0.098 4.014 4.170 -0.096 0.000 0.245 162 I C 2.841 178.702 176.117 -0.425 0.000 1.102 162 I CA 0.817 61.848 61.300 -0.448 0.000 1.385 162 I CB -0.208 37.460 38.000 -0.553 0.000 1.064 162 I HN 0.087 nan 8.210 nan 0.000 0.414 163 R N 1.387 121.647 120.500 -0.401 0.000 2.083 163 R HA -0.205 4.077 4.340 -0.096 0.000 0.237 163 R C 2.323 178.585 176.300 -0.065 0.000 1.137 163 R CA 1.672 57.672 56.100 -0.166 0.000 0.951 163 R CB -0.067 29.986 30.300 -0.410 0.000 0.851 163 R HN 0.251 nan 8.270 nan 0.000 0.434 164 K N -0.860 119.467 120.400 -0.121 0.000 2.074 164 K HA -0.144 4.118 4.320 -0.096 0.000 0.209 164 K C 2.034 178.600 176.600 -0.056 0.000 1.048 164 K CA 2.121 58.368 56.287 -0.067 0.000 0.926 164 K CB -0.148 32.302 32.500 -0.082 0.000 0.713 164 K HN 0.254 nan 8.250 nan 0.000 0.444 165 T N 0.755 115.242 114.554 -0.111 0.000 2.737 165 T HA -0.125 4.168 4.350 -0.096 0.000 0.265 165 T C 1.936 176.586 174.700 -0.082 0.000 1.038 165 T CA 1.386 63.418 62.100 -0.113 0.000 1.144 165 T CB -0.195 68.567 68.868 -0.177 0.000 0.866 165 T HN 0.336 nan 8.240 nan 0.000 0.434 166 A N 1.049 123.817 122.820 -0.086 0.000 2.015 166 A HA 0.068 4.331 4.320 -0.096 0.000 0.219 166 A C 2.252 179.933 177.584 0.161 0.000 1.163 166 A CA 1.122 53.144 52.037 -0.025 0.000 0.646 166 A CB -0.563 18.427 19.000 -0.016 0.000 0.806 166 A HN 0.451 nan 8.150 nan 0.000 0.448 167 M N -1.343 118.378 119.600 0.202 0.000 2.447 167 M HA -0.017 4.405 4.480 -0.096 0.000 0.264 167 M C 2.039 178.401 176.300 0.104 0.000 1.095 167 M CA 0.881 56.310 55.300 0.215 0.000 1.125 167 M CB -0.169 32.517 32.600 0.143 0.000 1.389 167 M HN 0.324 nan 8.290 nan 0.000 0.459 168 K N 0.648 121.079 120.400 0.051 0.000 2.057 168 K HA -0.200 4.062 4.320 -0.096 0.000 0.207 168 K C 2.054 178.672 176.600 0.029 0.000 1.049 168 K CA 1.307 57.608 56.287 0.024 0.000 0.931 168 K CB 0.070 32.568 32.500 -0.003 0.000 0.714 168 K HN -0.045 nan 8.250 nan 0.000 0.440 169 K N -0.094 120.325 120.400 0.032 0.000 2.076 169 K HA 0.030 4.292 4.320 -0.096 0.000 0.204 169 K C -0.085 176.554 176.600 0.066 0.000 1.051 169 K CA 0.986 57.290 56.287 0.028 0.000 0.949 169 K CB 0.290 32.788 32.500 -0.002 0.000 0.726 169 K HN 0.161 nan 8.250 nan 0.000 0.443 170 A N -0.453 122.448 122.820 0.134 0.000 2.593 170 A HA 0.642 4.904 4.320 -0.096 0.000 0.290 170 A C -1.289 176.446 177.584 0.253 0.000 1.126 170 A CA -0.909 51.239 52.037 0.187 0.000 0.695 170 A CB 1.087 20.213 19.000 0.209 0.000 1.290 170 A HN 0.117 nan 8.150 nan 0.000 0.414 171 R N 0.519 121.120 120.500 0.170 0.000 2.404 171 R HA 0.494 4.776 4.340 -0.096 0.000 0.291 171 R C -0.308 175.935 176.300 -0.094 0.000 1.025 171 R CA -0.392 55.735 56.100 0.046 0.000 0.991 171 R CB 1.355 31.664 30.300 0.014 0.000 1.053 171 R HN 0.742 nan 8.270 nan 0.000 0.479 172 T N 3.714 118.053 114.554 -0.358 0.000 2.903 172 T HA 0.008 4.300 4.350 -0.096 0.000 0.314 172 T C -1.447 173.059 174.700 -0.324 0.000 1.078 172 T CA -1.042 60.643 62.100 -0.690 0.000 1.114 172 T CB 0.709 69.276 68.868 -0.501 0.000 0.987 172 T HN 0.351 nan 8.240 nan 0.000 0.548 173 P HA -0.129 nan 4.420 nan 0.000 0.216 173 P C 1.176 178.412 177.300 -0.106 0.000 1.153 173 P CA 1.181 64.212 63.100 -0.114 0.000 0.858 173 P CB 0.026 31.676 31.700 -0.083 0.000 0.789 174 A N -0.754 121.990 122.820 -0.127 0.000 2.125 174 A HA -0.210 4.052 4.320 -0.096 0.000 0.219 174 A C 2.061 179.599 177.584 -0.077 0.000 1.156 174 A CA 1.346 53.328 52.037 -0.090 0.000 0.671 174 A CB -1.010 17.937 19.000 -0.089 0.000 0.794 174 A HN 0.258 nan 8.150 nan 0.000 0.459 175 Q N -2.200 117.543 119.800 -0.094 0.000 2.408 175 Q HA 0.249 4.531 4.340 -0.096 0.000 0.205 175 Q C 1.169 177.142 176.000 -0.046 0.000 0.919 175 Q CA 0.476 56.239 55.803 -0.066 0.000 0.932 175 Q CB 0.344 29.037 28.738 -0.075 0.000 1.058 175 Q HN 0.822 nan 8.270 nan 0.000 0.517 176 G N -0.114 108.658 108.800 -0.045 0.000 2.229 176 G HA2 -0.169 3.733 3.960 -0.096 0.000 0.189 176 G HA3 -0.169 3.733 3.960 -0.096 0.000 0.189 176 G C 0.361 175.252 174.900 -0.015 0.000 1.000 176 G CA -0.482 44.603 45.100 -0.025 0.000 0.663 176 G HN 0.477 nan 8.290 nan 0.000 0.493 177 G N -0.104 108.684 108.800 -0.020 0.000 2.599 177 G HA2 0.464 4.366 3.960 -0.096 0.000 0.264 177 G HA3 0.464 4.366 3.960 -0.096 0.000 0.264 177 G C -0.460 174.453 174.900 0.021 0.000 1.200 177 G CA 0.505 45.612 45.100 0.011 0.000 0.896 177 G HN 0.399 nan 8.290 nan 0.000 0.536 178 D N -1.289 119.142 120.400 0.051 0.000 2.249 178 D HA 0.115 4.698 4.640 -0.096 0.000 0.246 178 D C 1.185 177.544 176.300 0.099 0.000 1.114 178 D CA -0.358 53.675 54.000 0.056 0.000 0.854 178 D CB 1.430 42.260 40.800 0.050 0.000 1.132 178 D HN 0.478 nan 8.370 nan 0.000 0.461 179 E N 1.659 121.909 120.200 0.084 0.000 2.058 179 E HA -0.228 4.064 4.350 -0.096 0.000 0.194 179 E C 1.576 178.252 176.600 0.126 0.000 0.997 179 E CA 1.773 58.244 56.400 0.119 0.000 0.801 179 E CB 0.117 29.856 29.700 0.065 0.000 0.746 179 E HN 0.710 nan 8.360 nan 0.000 0.450 180 T N -2.166 112.437 114.554 0.083 0.000 2.915 180 T HA -0.087 4.206 4.350 -0.096 0.000 0.269 180 T C 1.888 176.631 174.700 0.071 0.000 1.071 180 T CA 1.589 63.731 62.100 0.071 0.000 1.132 180 T CB -0.518 68.381 68.868 0.052 0.000 0.878 180 T HN 0.033 nan 8.240 nan 0.000 0.479 181 T N 0.675 115.279 114.554 0.083 0.000 2.708 181 T HA -0.059 4.234 4.350 -0.096 0.000 0.266 181 T C 1.431 176.188 174.700 0.095 0.000 1.037 181 T CA 1.564 63.712 62.100 0.080 0.000 1.146 181 T CB -0.613 68.307 68.868 0.085 0.000 0.865 181 T HN 0.555 nan 8.240 nan 0.000 0.435 182 Y N 1.668 122.002 120.300 0.056 0.000 2.163 182 Y HA 0.032 4.524 4.550 -0.096 0.000 0.288 182 Y C 2.023 178.003 175.900 0.133 0.000 1.136 182 Y CA 0.942 59.092 58.100 0.083 0.000 1.147 182 Y CB -0.571 37.928 38.460 0.065 0.000 0.987 182 Y HN 0.101 nan 8.280 nan 0.000 0.509 183 L N 0.219 121.407 121.223 -0.057 0.000 2.131 183 L HA -0.245 4.037 4.340 -0.096 0.000 0.210 183 L C 2.246 179.107 176.870 -0.014 0.000 1.092 183 L CA 1.166 55.979 54.840 -0.044 0.000 0.759 183 L CB -0.630 41.467 42.059 0.062 0.000 0.903 183 L HN 0.321 nan 8.230 nan 0.000 0.435 184 N N 0.381 119.072 118.700 -0.016 0.000 2.120 184 N HA -0.133 4.549 4.740 -0.096 0.000 0.188 184 N C 1.821 177.299 175.510 -0.053 0.000 1.024 184 N CA 1.621 54.663 53.050 -0.014 0.000 0.852 184 N CB -0.213 38.273 38.487 -0.002 0.000 1.003 184 N HN 0.365 nan 8.380 nan 0.000 0.424 185 G N -0.134 108.609 108.800 -0.095 0.000 2.408 185 G HA2 -0.210 3.692 3.960 -0.096 0.000 0.217 185 G HA3 -0.210 3.692 3.960 -0.096 0.000 0.217 185 G C 1.435 176.219 174.900 -0.193 0.000 1.150 185 G CA 0.070 45.093 45.100 -0.128 0.000 0.776 185 G HN 0.250 nan 8.290 nan 0.000 0.542 186 F N 0.795 120.522 119.950 -0.371 0.000 2.069 186 F HA -0.053 4.419 4.527 -0.091 0.000 0.298 186 F C 2.409 178.108 175.800 -0.168 0.000 1.113 186 F CA 1.040 58.854 58.000 -0.310 0.000 1.214 186 F CB -0.242 38.566 39.000 -0.319 0.000 0.978 186 F HN 0.034 nan 8.300 nan 0.000 0.474 187 L N 0.536 121.762 121.223 0.005 0.000 2.079 187 L HA -0.255 4.027 4.340 -0.096 0.000 0.210 187 L C 2.011 178.797 176.870 -0.139 0.000 1.081 187 L CA 1.781 56.599 54.840 -0.036 0.000 0.752 187 L CB -1.256 40.828 42.059 0.041 0.000 0.896 187 L HN 0.142 nan 8.230 nan 0.000 0.433 188 D N -0.986 119.328 120.400 -0.143 0.000 2.144 188 D HA -0.084 4.498 4.640 -0.096 0.000 0.200 188 D C 2.207 178.388 176.300 -0.198 0.000 0.978 188 D CA 1.296 55.214 54.000 -0.137 0.000 0.833 188 D CB 0.003 40.738 40.800 -0.107 0.000 0.961 188 D HN 0.334 nan 8.370 nan 0.000 0.470 189 A N 0.928 123.565 122.820 -0.305 0.000 1.929 189 A HA -0.142 4.120 4.320 -0.096 0.000 0.216 189 A C 2.151 179.498 177.584 -0.395 0.000 1.176 189 A CA 1.621 53.443 52.037 -0.358 0.000 0.628 189 A CB -0.328 18.383 19.000 -0.481 0.000 0.816 189 A HN 0.125 nan 8.150 nan 0.000 0.444 190 R N 0.634 120.846 120.500 -0.480 0.000 2.092 190 R HA -0.082 4.200 4.340 -0.096 0.000 0.231 190 R C 1.976 178.153 176.300 -0.204 0.000 1.119 190 R CA 2.257 58.122 56.100 -0.391 0.000 0.970 190 R CB -0.531 29.564 30.300 -0.341 0.000 0.864 190 R HN 0.491 nan 8.270 nan 0.000 0.440 191 K N -0.217 120.091 120.400 -0.152 0.000 2.025 191 K HA -0.025 4.237 4.320 -0.096 0.000 0.207 191 K C 1.961 178.516 176.600 -0.076 0.000 1.049 191 K CA 1.425 57.665 56.287 -0.079 0.000 0.933 191 K CB -0.382 32.076 32.500 -0.070 0.000 0.714 191 K HN 0.235 nan 8.250 nan 0.000 0.438 192 A N 0.979 123.734 122.820 -0.109 0.000 1.948 192 A HA -0.184 4.078 4.320 -0.096 0.000 0.220 192 A C 2.298 179.824 177.584 -0.097 0.000 1.177 192 A CA 2.134 54.114 52.037 -0.096 0.000 0.636 192 A CB -0.863 18.068 19.000 -0.116 0.000 0.815 192 A HN 0.528 nan 8.150 nan 0.000 0.449 193 A N -1.076 121.651 122.820 -0.155 0.000 1.970 193 A HA 0.042 4.304 4.320 -0.096 0.000 0.216 193 A C 2.211 179.775 177.584 -0.033 0.000 1.170 193 A CA 1.437 53.366 52.037 -0.179 0.000 0.645 193 A CB -0.444 18.313 19.000 -0.404 0.000 0.816 193 A HN 0.517 nan 8.150 nan 0.000 0.447 194 M N -0.648 118.984 119.600 0.053 0.000 2.117 194 M HA -0.105 4.317 4.480 -0.096 0.000 0.262 194 M C 1.516 177.903 176.300 0.146 0.000 1.065 194 M CA 1.060 56.497 55.300 0.228 0.000 1.114 194 M CB -0.343 32.358 32.600 0.168 0.000 1.361 194 M HN 0.254 nan 8.290 nan 0.000 0.408 195 L N 0.208 121.466 121.223 0.058 0.000 2.450 195 L HA -0.102 4.180 4.340 -0.096 0.000 0.224 195 L C 2.268 179.145 176.870 0.012 0.000 1.149 195 L CA 1.630 56.489 54.840 0.031 0.000 0.816 195 L CB -1.818 40.243 42.059 0.004 0.000 0.932 195 L HN 0.416 nan 8.230 nan 0.000 0.449 196 T N -3.912 110.644 114.554 0.004 0.000 3.169 196 T HA 0.137 4.429 4.350 -0.096 0.000 0.250 196 T C 0.652 175.340 174.700 -0.019 0.000 1.111 196 T CA -0.120 61.971 62.100 -0.014 0.000 1.010 196 T CB 0.287 69.138 68.868 -0.029 0.000 0.984 196 T HN 0.175 nan 8.240 nan 0.000 0.537 197 E N 0.076 120.263 120.200 -0.021 0.000 2.238 197 E HA 0.618 4.910 4.350 -0.096 0.000 0.267 197 E C 0.616 177.166 176.600 -0.084 0.000 0.887 197 E CA -0.491 55.852 56.400 -0.095 0.000 0.769 197 E CB 2.136 31.704 29.700 -0.220 0.000 1.187 197 E HN 0.153 nan 8.360 nan 0.000 0.416 198 A N 2.375 125.143 122.820 -0.088 0.000 1.897 198 A HA -0.059 4.203 4.320 -0.096 0.000 0.215 198 A C 1.864 179.429 177.584 -0.032 0.000 1.181 198 A CA 1.729 53.739 52.037 -0.046 0.000 0.620 198 A CB -0.319 18.657 19.000 -0.040 0.000 0.821 198 A HN 0.593 nan 8.150 nan 0.000 0.443 199 A N -1.509 121.264 122.820 -0.077 0.000 2.239 199 A HA 0.003 4.265 4.320 -0.096 0.000 0.209 199 A C 1.156 178.832 177.584 0.152 0.000 1.171 199 A CA 0.930 52.964 52.037 -0.004 0.000 0.768 199 A CB -0.576 18.405 19.000 -0.031 0.000 0.790 199 A HN 0.545 nan 8.150 nan 0.000 0.478 200 H N -0.541 118.539 119.070 0.017 0.000 2.475 200 H HA 0.149 4.728 4.556 0.038 0.000 0.276 200 H C 0.397 175.751 175.328 0.043 0.000 1.126 200 H CA -0.784 55.281 56.048 0.028 0.000 1.023 200 H CB -0.033 29.746 29.762 0.029 0.000 1.669 200 H HN 0.354 nan 8.280 nan 0.000 0.573 201 D N 0.286 120.774 120.400 0.147 0.000 2.172 201 D HA -0.163 4.420 4.640 -0.096 0.000 0.196 201 D C 0.830 177.186 176.300 0.095 0.000 0.999 201 D CA 1.349 55.407 54.000 0.097 0.000 0.856 201 D CB 0.235 41.077 40.800 0.070 0.000 0.934 201 D HN 0.436 nan 8.370 nan 0.000 0.453 202 D N -0.093 120.383 120.400 0.127 0.000 2.264 202 D HA 0.052 4.634 4.640 -0.096 0.000 0.250 202 D C 0.242 176.589 176.300 0.078 0.000 1.113 202 D CA 0.232 54.310 54.000 0.130 0.000 0.871 202 D CB 0.987 41.944 40.800 0.261 0.000 1.167 202 D HN 0.034 nan 8.370 nan 0.000 0.447 203 T N -0.425 114.141 114.554 0.021 0.000 3.380 203 T HA 0.074 4.367 4.350 -0.096 0.000 0.289 203 T C 1.387 176.050 174.700 -0.062 0.000 1.012 203 T CA -0.078 62.013 62.100 -0.015 0.000 0.944 203 T CB -0.224 68.642 68.868 -0.003 0.000 1.172 203 T HN 0.240 nan 8.240 nan 0.000 0.502 204 S N 2.553 118.181 115.700 -0.119 0.000 2.399 204 S HA -0.231 4.181 4.470 -0.096 0.000 0.231 204 S C 2.157 176.669 174.600 -0.148 0.000 1.022 204 S CA 0.733 58.839 58.200 -0.156 0.000 0.983 204 S CB -0.651 62.393 63.200 -0.260 0.000 0.803 204 S HN 0.792 nan 8.310 nan 0.000 0.480 205 R N 1.174 121.576 120.500 -0.163 0.000 2.127 205 R HA -0.024 4.258 4.340 -0.096 0.000 0.238 205 R C 1.697 177.956 176.300 -0.068 0.000 1.134 205 R CA 1.537 57.580 56.100 -0.095 0.000 0.975 205 R CB -0.851 29.407 30.300 -0.070 0.000 0.865 205 R HN 0.421 nan 8.270 nan 0.000 0.447 206 V N 1.777 121.654 119.914 -0.063 0.000 2.374 206 V HA -0.117 3.945 4.120 -0.096 0.000 0.241 206 V C 1.755 177.807 176.094 -0.069 0.000 1.034 206 V CA 1.755 64.025 62.300 -0.049 0.000 1.037 206 V CB -0.238 31.566 31.823 -0.032 0.000 0.682 206 V HN 0.257 nan 8.190 nan 0.000 0.463 207 D N 0.873 121.235 120.400 -0.064 0.000 2.103 207 D HA -0.093 4.490 4.640 -0.096 0.000 0.199 207 D C 1.913 178.176 176.300 -0.062 0.000 0.978 207 D CA 2.064 56.032 54.000 -0.054 0.000 0.829 207 D CB -0.305 40.471 40.800 -0.040 0.000 0.981 207 D HN 0.541 nan 8.370 nan 0.000 0.464 208 T N -1.330 113.185 114.554 -0.065 0.000 3.145 208 T HA 0.204 4.497 4.350 -0.096 0.000 0.255 208 T C 1.065 175.733 174.700 -0.053 0.000 1.039 208 T CA -0.183 61.892 62.100 -0.043 0.000 0.928 208 T CB 1.263 70.120 68.868 -0.018 0.000 1.029 208 T HN 0.184 nan 8.240 nan 0.000 0.554 209 E N 0.924 121.017 120.200 -0.179 0.000 3.555 209 E HA 0.100 4.392 4.350 -0.096 0.000 0.187 209 E C 1.575 177.656 176.600 -0.865 0.000 1.267 209 E CA -0.140 55.966 56.400 -0.490 0.000 1.353 209 E CB -0.038 29.472 29.700 -0.317 0.000 2.031 209 E HN 0.174 nan 8.360 nan 0.000 0.522 210 Q N 0.581 120.109 119.800 -0.453 0.000 2.084 210 Q HA -0.144 4.138 4.340 -0.096 0.000 0.202 210 Q C 2.213 178.151 176.000 -0.104 0.000 0.978 210 Q CA 1.805 57.482 55.803 -0.209 0.000 0.844 210 Q CB -0.034 28.729 28.738 0.041 0.000 0.898 210 Q HN -0.002 nan 8.270 nan 0.000 0.426 211 R N -0.222 120.226 120.500 -0.088 0.000 2.120 211 R HA -0.100 4.182 4.340 -0.096 0.000 0.234 211 R C 1.882 178.163 176.300 -0.033 0.000 1.123 211 R CA 1.011 57.092 56.100 -0.031 0.000 0.975 211 R CB -0.360 29.922 30.300 -0.031 0.000 0.866 211 R HN 0.100 nan 8.270 nan 0.000 0.446 212 V N 0.263 120.109 119.914 -0.114 0.000 2.358 212 V HA -0.194 3.869 4.120 -0.096 0.000 0.246 212 V C 1.838 177.983 176.094 0.084 0.000 1.047 212 V CA 1.564 63.835 62.300 -0.049 0.000 1.035 212 V CB -0.590 31.177 31.823 -0.093 0.000 0.658 212 V HN 0.174 nan 8.190 nan 0.000 0.452 213 F N -0.384 119.577 119.950 0.018 0.000 2.146 213 F HA -0.098 4.372 4.527 -0.095 0.000 0.298 213 F C 2.097 177.902 175.800 0.009 0.000 1.096 213 F CA 1.035 59.034 58.000 -0.003 0.000 1.275 213 F CB -1.276 37.697 39.000 -0.045 0.000 1.008 213 F HN 0.120 nan 8.300 nan 0.000 0.480 214 L N 0.638 121.983 121.223 0.203 0.000 1.970 214 L HA -0.191 4.091 4.340 -0.096 0.000 0.212 214 L C 2.276 179.200 176.870 0.090 0.000 1.071 214 L CA 1.958 56.871 54.840 0.122 0.000 0.751 214 L CB -0.707 41.407 42.059 0.091 0.000 0.889 214 L HN -0.143 nan 8.230 nan 0.000 0.432 215 K N 0.041 120.485 120.400 0.075 0.000 2.283 215 K HA 0.035 4.297 4.320 -0.096 0.000 0.202 215 K C 1.982 178.619 176.600 0.062 0.000 1.048 215 K CA 1.133 57.454 56.287 0.057 0.000 0.948 215 K CB -0.616 31.910 32.500 0.042 0.000 0.742 215 K HN 0.522 nan 8.250 nan 0.000 0.458 216 A N 0.174 123.045 122.820 0.085 0.000 2.119 216 A HA 0.176 4.438 4.320 -0.096 0.000 0.216 216 A C 1.367 178.988 177.584 0.061 0.000 1.152 216 A CA 1.222 53.306 52.037 0.079 0.000 0.708 216 A CB -0.199 18.868 19.000 0.112 0.000 0.805 216 A HN 0.356 nan 8.150 nan 0.000 0.460 217 G N -0.627 108.210 108.800 0.062 0.000 2.140 217 G HA2 -0.222 3.680 3.960 -0.096 0.000 0.211 217 G HA3 -0.222 3.680 3.960 -0.096 0.000 0.211 217 G C -0.032 174.888 174.900 0.033 0.000 1.013 217 G CA 0.235 45.361 45.100 0.044 0.000 0.705 217 G HN 0.554 nan 8.290 nan 0.000 0.508 218 N N 0.889 119.613 118.700 0.039 0.000 3.234 218 N HA 0.304 4.987 4.740 -0.096 0.000 0.272 218 N C 1.729 177.230 175.510 -0.015 0.000 1.254 218 N CA -0.695 52.350 53.050 -0.009 0.000 1.087 218 N CB -0.127 38.327 38.487 -0.055 0.000 1.356 218 N HN 0.180 nan 8.380 nan 0.000 0.511 219 L N -0.272 120.950 121.223 -0.001 0.000 2.353 219 L HA -0.040 4.242 4.340 -0.096 0.000 0.220 219 L C 0.656 177.511 176.870 -0.025 0.000 1.133 219 L CA 1.165 56.005 54.840 0.001 0.000 0.798 219 L CB -0.090 41.973 42.059 0.006 0.000 0.922 219 L HN 0.389 nan 8.230 nan 0.000 0.445 220 D N -0.778 119.593 120.400 -0.048 0.000 2.398 220 D HA 0.069 4.651 4.640 -0.096 0.000 0.210 220 D C 0.633 176.871 176.300 -0.102 0.000 1.094 220 D CA -0.202 53.761 54.000 -0.063 0.000 0.839 220 D CB 0.855 41.625 40.800 -0.051 0.000 0.963 220 D HN -0.010 nan 8.370 nan 0.000 0.506 221 L N 1.561 122.690 121.223 -0.156 0.000 3.573 221 L HA -0.220 4.063 4.340 -0.096 0.000 0.578 221 L C -1.086 175.641 176.870 -0.239 0.000 1.299 221 L CA 0.272 54.949 54.840 -0.271 0.000 0.914 221 L CB -1.303 40.605 42.059 -0.251 0.000 1.563 221 L HN -0.033 nan 8.230 nan 0.000 0.860 222 N N 2.156 120.735 118.700 -0.201 0.000 2.408 222 N HA 0.546 5.228 4.740 -0.096 0.000 0.280 222 N C -2.405 173.020 175.510 -0.142 0.000 1.002 222 N CA -1.585 51.384 53.050 -0.134 0.000 0.907 222 N CB 1.371 39.810 38.487 -0.080 0.000 1.161 222 N HN 0.122 nan 8.380 nan 0.000 0.488 223 P HA 0.117 nan 4.420 nan 0.000 0.267 223 P C -2.301 174.984 177.300 -0.025 0.000 1.200 223 P CA -0.573 62.491 63.100 -0.060 0.000 0.772 223 P CB 0.039 31.736 31.700 -0.005 0.000 0.855 224 P HA 0.256 nan 4.420 nan 0.000 0.279 224 P C -1.091 176.219 177.300 0.017 0.000 1.239 224 P CA 0.069 63.185 63.100 0.026 0.000 0.789 224 P CB 0.795 32.527 31.700 0.053 0.000 0.933 225 L N 3.098 124.362 121.223 0.068 0.000 2.325 225 L HA 0.467 4.749 4.340 -0.096 0.000 0.281 225 L C 0.469 177.652 176.870 0.521 0.000 1.004 225 L CA -0.495 54.404 54.840 0.100 0.000 0.823 225 L CB 1.548 43.459 42.059 -0.246 0.000 1.236 225 L HN 0.248 nan 8.230 nan 0.000 0.415 226 K N 4.396 125.147 120.400 0.585 0.000 2.502 226 K HA 0.547 4.810 4.320 -0.096 0.000 0.254 226 K C -1.402 175.581 176.600 0.639 0.000 0.947 226 K CA -0.631 55.959 56.287 0.505 0.000 0.834 226 K CB 2.015 34.661 32.500 0.243 0.000 1.112 226 K HN 0.580 nan 8.250 nan 0.000 0.427 227 W N 1.005 122.417 121.300 0.188 0.000 3.003 227 W HA 0.631 5.232 4.660 -0.099 0.000 0.362 227 W C -1.614 174.966 176.519 0.101 0.000 1.213 227 W CA -1.080 56.315 57.345 0.083 0.000 1.157 227 W CB 0.901 30.353 29.460 -0.012 0.000 1.493 227 W HN 0.078 nan 8.180 nan 0.000 0.589 228 K N 1.332 121.815 120.400 0.139 0.000 2.427 228 K HA 0.623 4.885 4.320 -0.096 0.000 0.252 228 K C -0.776 175.891 176.600 0.112 0.000 0.931 228 K CA -0.630 55.669 56.287 0.020 0.000 0.793 228 K CB 2.300 34.798 32.500 -0.004 0.000 1.211 228 K HN 0.513 nan 8.250 nan 0.000 0.426 229 T N -0.757 113.872 114.554 0.126 0.000 2.863 229 T HA 0.352 4.644 4.350 -0.096 0.000 0.285 229 T C -0.260 174.360 174.700 -0.133 0.000 1.009 229 T CA -0.627 61.403 62.100 -0.116 0.000 0.989 229 T CB 0.344 69.127 68.868 -0.142 0.000 1.004 229 T HN 0.621 nan 8.240 nan 0.000 0.455 230 Y N 1.100 121.455 120.300 0.093 0.000 4.144 230 Y HA -0.215 4.273 4.550 -0.103 0.000 0.216 230 Y C 1.788 177.711 175.900 0.038 0.000 1.115 230 Y CA 1.492 59.627 58.100 0.059 0.000 1.729 230 Y CB -2.214 36.282 38.460 0.060 0.000 1.553 230 Y HN 1.671 nan 8.280 nan 0.000 0.633 231 G N -1.892 106.952 108.800 0.074 0.000 2.234 231 G HA2 -0.247 3.655 3.960 -0.096 0.000 0.235 231 G HA3 -0.247 3.655 3.960 -0.096 0.000 0.235 231 G C -0.114 174.781 174.900 -0.008 0.000 0.997 231 G CA -0.051 45.069 45.100 0.033 0.000 0.623 231 G HN 0.435 nan 8.290 nan 0.000 0.514 232 D N 2.907 123.312 120.400 0.009 0.000 2.256 232 D HA 0.421 5.004 4.640 -0.096 0.000 0.250 232 D C -2.307 173.788 176.300 -0.342 0.000 1.093 232 D CA -0.884 53.023 54.000 -0.154 0.000 0.882 232 D CB 1.805 42.531 40.800 -0.124 0.000 1.185 232 D HN 0.192 nan 8.370 nan 0.000 0.437 233 P HA 0.197 nan 4.420 nan 0.000 0.280 233 P C -1.186 175.599 177.300 -0.859 0.000 1.244 233 P CA -0.094 62.712 63.100 -0.490 0.000 0.784 233 P CB 0.439 31.960 31.700 -0.297 0.000 0.913 234 Y N 0.606 120.494 120.300 -0.687 0.000 2.524 234 Y HA 0.542 5.035 4.550 -0.095 0.000 0.347 234 Y C -0.056 175.372 175.900 -0.786 0.000 1.005 234 Y CA -0.945 56.622 58.100 -0.888 0.000 1.025 234 Y CB 2.417 39.948 38.460 -1.548 0.000 1.275 234 Y HN 0.044 nan 8.280 nan 0.000 0.460 235 V N 4.237 124.015 119.914 -0.226 0.000 2.711 235 V HA 0.447 4.509 4.120 -0.096 0.000 0.304 235 V C -0.893 175.307 176.094 0.177 0.000 1.097 235 V CA -0.816 61.507 62.300 0.038 0.000 0.906 235 V CB 2.168 33.997 31.823 0.010 0.000 1.015 235 V HN 0.603 nan 8.190 nan 0.000 0.427 236 I N 3.708 124.461 120.570 0.306 0.000 2.418 236 I HA 0.417 4.529 4.170 -0.096 0.000 0.287 236 I C 0.485 176.688 176.117 0.144 0.000 1.008 236 I CA -0.296 61.141 61.300 0.228 0.000 1.104 236 I CB 1.936 40.086 38.000 0.250 0.000 1.264 236 I HN 0.629 nan 8.210 nan 0.000 0.438 237 N N 2.659 121.424 118.700 0.108 0.000 2.325 237 N HA 0.059 4.742 4.740 -0.096 0.000 0.182 237 N C -0.397 175.155 175.510 0.071 0.000 1.088 237 N CA 0.086 53.184 53.050 0.079 0.000 0.879 237 N CB 0.511 39.035 38.487 0.062 0.000 0.983 237 N HN 0.699 nan 8.380 nan 0.000 0.471 238 S N 0.000 115.759 115.700 0.099 0.000 2.498 238 S HA 0.000 4.412 4.470 -0.096 0.000 0.327 238 S CA 0.000 58.274 58.200 0.123 0.000 1.107 238 S CB 0.000 63.244 63.200 0.073 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517