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 1xe3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSVHIEAKQ GEIAESILLP GDPLRAKYIA ETFLEDVTCY NNVRGMLGFT DATA SEQUENCE GTYKGKRVSV QGTGMGVPSI SIYVNELIQS YGVKNLIRVG TCGAIQKDVK DATA SEQUENCE VRDVIIAMTA CTDSNMNRLT FPGFDFAPAA NFDLLKKAYD AGTEKGLHVR DATA SEQUENCE VGNVLTADVF YRESMDMVKK LGDYGVLAVE METTALYTLA AKYGVNALSV DATA SEQUENCE LTVSDHIFTG EETTSEERQT TFNEMIEIAL DAA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.289 175.328 -0.065 0.000 0.993 0 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 0 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 1 M N 2.388 121.665 119.600 -0.537 0.000 2.662 1 M HA 0.481 4.961 4.480 -0.000 0.000 0.310 1 M C 0.193 176.082 176.300 -0.684 0.000 1.204 1 M CA -1.145 53.878 55.300 -0.462 0.000 0.891 1 M CB 2.111 34.664 32.600 -0.079 0.000 1.732 1 M HN 0.481 nan 8.290 nan 0.000 0.467 2 S N 0.631 116.111 115.700 -0.367 0.000 2.617 2 S HA 0.194 4.664 4.470 -0.000 0.000 0.259 2 S C 0.952 175.502 174.600 -0.082 0.000 1.301 2 S CA -0.285 57.816 58.200 -0.165 0.000 0.984 2 S CB 1.310 64.532 63.200 0.038 0.000 0.954 2 S HN 0.830 nan 8.310 nan 0.000 0.572 3 V N 0.483 120.346 119.914 -0.085 0.000 2.667 3 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 3 V C 1.335 177.216 176.094 -0.355 0.000 1.065 3 V CA 1.765 63.921 62.300 -0.240 0.000 1.083 3 V CB -1.227 30.402 31.823 -0.323 0.000 0.692 3 V HN 0.933 nan 8.190 nan 0.000 0.468 4 H N -0.531 118.526 119.070 -0.021 0.000 2.755 4 H HA 0.530 5.087 4.556 0.001 0.000 0.273 4 H C -0.059 175.332 175.328 0.105 0.000 1.055 4 H CA -0.001 56.040 56.048 -0.011 0.000 1.191 4 H CB 0.421 30.064 29.762 -0.199 0.000 1.536 4 H HN 0.409 nan 8.280 nan 0.000 0.529 5 I N 1.376 122.065 120.570 0.198 0.000 2.478 5 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 5 I C 0.380 176.581 176.117 0.140 0.000 1.042 5 I CA -0.441 60.979 61.300 0.200 0.000 1.067 5 I CB 2.317 40.452 38.000 0.224 0.000 1.233 5 I HN 0.253 nan 8.210 nan 0.000 0.431 6 E N 5.029 125.288 120.200 0.098 0.000 2.437 6 E HA 0.300 4.650 4.350 -0.000 0.000 0.189 6 E C 0.456 177.098 176.600 0.069 0.000 1.054 6 E CA -0.368 56.072 56.400 0.066 0.000 0.874 6 E CB 0.574 30.297 29.700 0.039 0.000 1.011 6 E HN 0.620 nan 8.360 nan 0.000 0.474 7 A N 2.005 124.852 122.820 0.047 0.000 2.531 7 A HA 0.057 4.377 4.320 -0.000 0.000 0.236 7 A C 0.152 177.785 177.584 0.082 0.000 1.062 7 A CA -0.084 51.920 52.037 -0.055 0.000 0.760 7 A CB 0.292 18.949 19.000 -0.571 0.000 0.995 7 A HN 0.187 nan 8.150 nan 0.000 0.501 8 K N 1.862 122.292 120.400 0.051 0.000 2.258 8 K HA 0.105 4.425 4.320 -0.000 0.000 0.264 8 K C -0.002 176.687 176.600 0.148 0.000 1.007 8 K CA -0.443 55.896 56.287 0.086 0.000 0.941 8 K CB 0.378 32.906 32.500 0.046 0.000 0.966 8 K HN 0.690 nan 8.250 nan 0.000 0.480 9 Q N 0.413 120.301 119.800 0.147 0.000 2.283 9 Q HA -0.049 4.291 4.340 -0.000 0.000 0.301 9 Q C 1.134 177.188 176.000 0.090 0.000 1.063 9 Q CA 1.405 57.291 55.803 0.138 0.000 0.952 9 Q CB 0.582 29.358 28.738 0.063 0.000 1.166 9 Q HN 1.016 nan 8.270 nan 0.000 0.381 10 G N 3.021 111.875 108.800 0.091 0.000 2.253 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 10 G C 0.919 175.813 174.900 -0.009 0.000 0.998 10 G CA 0.439 45.560 45.100 0.036 0.000 0.621 10 G HN 0.617 nan 8.290 nan 0.000 0.524 11 E N -0.190 119.979 120.200 -0.053 0.000 2.204 11 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 11 E C 0.928 177.391 176.600 -0.228 0.000 0.989 11 E CA 0.495 56.826 56.400 -0.114 0.000 0.824 11 E CB 0.030 29.648 29.700 -0.137 0.000 0.756 11 E HN 0.643 nan 8.360 nan 0.000 0.477 12 I N 1.310 121.671 120.570 -0.347 0.000 2.336 12 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 12 I C 0.287 176.331 176.117 -0.121 0.000 0.991 12 I CA -0.855 60.211 61.300 -0.389 0.000 1.227 12 I CB 1.397 39.017 38.000 -0.632 0.000 1.366 12 I HN -0.059 nan 8.210 nan 0.000 0.466 13 A N 5.385 128.182 122.820 -0.039 0.000 2.448 13 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 13 A C 1.126 178.718 177.584 0.014 0.000 1.080 13 A CA 0.014 52.056 52.037 0.008 0.000 0.779 13 A CB 0.180 19.202 19.000 0.038 0.000 1.026 13 A HN 0.863 nan 8.150 nan 0.000 0.499 14 E N -0.020 120.196 120.200 0.026 0.000 2.268 14 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 14 E C -0.032 176.590 176.600 0.036 0.000 0.995 14 E CA 0.782 57.202 56.400 0.032 0.000 0.836 14 E CB 0.093 29.812 29.700 0.032 0.000 0.763 14 E HN 0.498 nan 8.360 nan 0.000 0.491 15 S N 0.307 116.028 115.700 0.036 0.000 2.472 15 S HA 0.557 5.027 4.470 -0.000 0.000 0.303 15 S C -0.474 174.146 174.600 0.035 0.000 1.099 15 S CA -0.573 57.647 58.200 0.034 0.000 1.077 15 S CB 1.732 64.951 63.200 0.031 0.000 1.031 15 S HN 0.108 nan 8.310 nan 0.000 0.487 16 I N 3.035 123.625 120.570 0.034 0.000 2.692 16 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 16 I C -1.626 174.506 176.117 0.025 0.000 1.200 16 I CA -0.788 60.537 61.300 0.041 0.000 1.036 16 I CB 1.144 39.181 38.000 0.062 0.000 1.258 16 I HN 0.480 nan 8.210 nan 0.000 0.421 17 L N 7.174 128.402 121.223 0.009 0.000 2.343 17 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 17 L C -0.835 176.049 176.870 0.023 0.000 1.056 17 L CA -0.838 53.999 54.840 -0.004 0.000 0.804 17 L CB 1.469 43.494 42.059 -0.058 0.000 1.203 17 L HN 0.495 nan 8.230 nan 0.000 0.440 18 L N 4.626 125.866 121.223 0.028 0.000 2.457 18 L HA 0.283 4.623 4.340 -0.000 0.000 0.252 18 L C -1.863 175.024 176.870 0.028 0.000 1.132 18 L CA -1.055 53.801 54.840 0.027 0.000 0.938 18 L CB 1.445 43.526 42.059 0.038 0.000 1.246 18 L HN 0.385 nan 8.230 nan 0.000 0.476 19 P HA 0.119 nan 4.420 nan 0.000 0.257 19 P C 0.994 178.305 177.300 0.018 0.000 1.325 19 P CA 0.690 63.830 63.100 0.067 0.000 0.850 19 P CB 1.051 32.830 31.700 0.130 0.000 1.324 20 G N 1.215 110.007 108.800 -0.014 0.000 3.031 20 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.289 20 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.289 20 G C -0.210 174.657 174.900 -0.054 0.000 1.393 20 G CA 0.296 45.371 45.100 -0.041 0.000 1.010 20 G HN 0.493 nan 8.290 nan 0.000 0.579 21 D N 3.895 124.264 120.400 -0.052 0.000 2.531 21 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 21 D C 0.041 176.332 176.300 -0.015 0.000 1.144 21 D CA -0.782 53.191 54.000 -0.045 0.000 0.869 21 D CB 1.095 41.860 40.800 -0.058 0.000 1.160 21 D HN 0.165 nan 8.370 nan 0.000 0.484 22 P HA -0.151 nan 4.420 nan 0.000 0.219 22 P C 1.590 178.938 177.300 0.080 0.000 1.146 22 P CA 0.948 64.057 63.100 0.015 0.000 0.808 22 P CB 0.204 31.896 31.700 -0.013 0.000 0.779 23 L N -1.259 119.998 121.223 0.056 0.000 2.313 23 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 23 L C 2.857 179.791 176.870 0.106 0.000 1.119 23 L CA 0.873 55.759 54.840 0.076 0.000 0.809 23 L CB -0.638 41.445 42.059 0.040 0.000 0.933 23 L HN -0.113 nan 8.230 nan 0.000 0.449 24 R N 0.198 120.754 120.500 0.093 0.000 2.093 24 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 24 R C 2.546 178.975 176.300 0.215 0.000 1.101 24 R CA 1.118 57.324 56.100 0.176 0.000 0.979 24 R CB -0.345 30.021 30.300 0.110 0.000 0.877 24 R HN 0.305 nan 8.270 nan 0.000 0.441 25 A N 1.551 124.455 122.820 0.140 0.000 1.883 25 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 25 A C 2.029 179.602 177.584 -0.018 0.000 1.186 25 A CA 1.677 53.788 52.037 0.122 0.000 0.624 25 A CB -0.443 18.669 19.000 0.187 0.000 0.822 25 A HN 0.235 nan 8.150 nan 0.000 0.444 26 K N -1.722 118.684 120.400 0.010 0.000 2.026 26 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 26 K C 1.978 178.448 176.600 -0.217 0.000 1.048 26 K CA 1.854 57.962 56.287 -0.298 0.000 0.929 26 K CB -0.420 32.097 32.500 0.029 0.000 0.713 26 K HN 0.548 nan 8.250 nan 0.000 0.439 27 Y N 1.591 121.840 120.300 -0.085 0.000 2.165 27 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 27 Y C 1.801 177.704 175.900 0.004 0.000 1.155 27 Y CA 1.741 59.834 58.100 -0.011 0.000 1.164 27 Y CB -0.192 38.326 38.460 0.096 0.000 0.978 27 Y HN 0.032 nan 8.280 nan 0.000 0.513 28 I N 0.167 120.708 120.570 -0.049 0.000 2.179 28 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 28 I C 2.714 178.734 176.117 -0.161 0.000 1.088 28 I CA 1.258 62.485 61.300 -0.121 0.000 1.357 28 I CB -0.861 37.075 38.000 -0.108 0.000 1.051 28 I HN 0.371 nan 8.210 nan 0.000 0.409 29 A N 0.612 123.249 122.820 -0.304 0.000 1.877 29 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 29 A C 2.207 179.622 177.584 -0.283 0.000 1.186 29 A CA 1.772 53.595 52.037 -0.357 0.000 0.620 29 A CB -0.615 17.891 19.000 -0.824 0.000 0.822 29 A HN 0.452 nan 8.150 nan 0.000 0.443 30 E N -0.995 119.003 120.200 -0.336 0.000 2.072 30 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 30 E C 2.051 178.506 176.600 -0.241 0.000 0.985 30 E CA 1.593 57.846 56.400 -0.246 0.000 0.801 30 E CB -0.254 29.317 29.700 -0.215 0.000 0.750 30 E HN 0.608 nan 8.360 nan 0.000 0.452 31 T N -0.053 114.295 114.554 -0.342 0.000 2.851 31 T HA -0.018 4.332 4.350 -0.000 0.000 0.262 31 T C 1.297 175.727 174.700 -0.450 0.000 1.043 31 T CA 0.888 62.710 62.100 -0.463 0.000 1.140 31 T CB -0.083 68.307 68.868 -0.798 0.000 0.872 31 T HN 0.079 nan 8.240 nan 0.000 0.446 32 F N -0.278 119.520 119.950 -0.254 0.000 2.653 32 F HA 0.383 4.910 4.527 -0.001 0.000 0.288 32 F C 0.172 175.962 175.800 -0.017 0.000 1.121 32 F CA -0.405 57.518 58.000 -0.129 0.000 1.384 32 F CB 0.435 39.315 39.000 -0.200 0.000 1.115 32 F HN -0.011 nan 8.300 nan 0.000 0.599 33 L N 0.695 121.973 121.223 0.091 0.000 2.331 33 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 33 L C 0.063 176.954 176.870 0.035 0.000 1.022 33 L CA -1.068 53.825 54.840 0.089 0.000 0.812 33 L CB 0.990 43.073 42.059 0.041 0.000 1.257 33 L HN -0.075 nan 8.230 nan 0.000 0.435 34 E N 1.307 121.539 120.200 0.052 0.000 2.227 34 E HA 0.233 4.583 4.350 -0.000 0.000 0.268 34 E C -0.744 175.877 176.600 0.034 0.000 0.990 34 E CA -0.532 55.882 56.400 0.025 0.000 0.856 34 E CB 0.825 30.536 29.700 0.018 0.000 1.159 34 E HN 0.500 nan 8.360 nan 0.000 0.401 35 D N 0.249 120.664 120.400 0.025 0.000 2.697 35 D HA -0.160 4.480 4.640 -0.000 0.000 0.238 35 D C -0.021 176.312 176.300 0.054 0.000 1.152 35 D CA 0.624 54.645 54.000 0.035 0.000 0.666 35 D CB -1.634 39.187 40.800 0.034 0.000 1.037 35 D HN 0.253 nan 8.370 nan 0.000 0.423 36 V N -0.966 118.981 119.914 0.056 0.000 2.546 36 V HA 0.589 4.709 4.120 -0.000 0.000 0.284 36 V C 0.364 176.532 176.094 0.124 0.000 1.050 36 V CA 0.270 62.626 62.300 0.094 0.000 0.981 36 V CB 2.009 33.872 31.823 0.067 0.000 0.990 36 V HN 0.151 nan 8.190 nan 0.000 0.474 37 T N 5.794 120.443 114.554 0.159 0.000 2.829 37 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 37 T C -0.570 174.202 174.700 0.121 0.000 0.999 37 T CA -0.257 61.923 62.100 0.134 0.000 0.983 37 T CB 1.141 70.078 68.868 0.115 0.000 0.968 37 T HN 1.034 nan 8.240 nan 0.000 0.446 38 C N 5.465 124.761 119.300 -0.007 0.000 2.281 38 C HA 0.440 4.900 4.460 -0.000 0.000 0.336 38 C C 1.225 176.047 174.990 -0.280 0.000 1.217 38 C CA -0.743 58.042 59.018 -0.389 0.000 1.730 38 C CB -2.012 25.472 27.740 -0.427 0.000 2.338 38 C HN 1.011 nan 8.230 nan 0.000 0.521 39 Y N 3.704 123.856 120.300 -0.246 0.000 2.462 39 Y HA 0.397 4.946 4.550 -0.001 0.000 0.261 39 Y C 0.425 176.216 175.900 -0.182 0.000 1.146 39 Y CA -0.452 57.544 58.100 -0.172 0.000 1.283 39 Y CB -0.560 37.806 38.460 -0.156 0.000 1.090 39 Y HN 0.610 nan 8.280 nan 0.000 0.526 40 N N 0.298 118.817 118.700 -0.302 0.000 2.324 40 N HA 0.213 4.952 4.740 -0.000 0.000 0.285 40 N C -1.171 174.196 175.510 -0.238 0.000 1.076 40 N CA -0.438 52.522 53.050 -0.150 0.000 0.864 40 N CB 1.457 39.927 38.487 -0.028 0.000 1.632 40 N HN 0.104 nan 8.380 nan 0.000 0.478 41 N N 2.097 120.726 118.700 -0.118 0.000 2.143 41 N HA 0.080 4.820 4.740 -0.000 0.000 0.229 41 N C -0.994 174.500 175.510 -0.026 0.000 1.294 41 N CA -0.204 52.789 53.050 -0.095 0.000 0.883 41 N CB 0.625 39.061 38.487 -0.085 0.000 1.148 41 N HN 0.319 nan 8.380 nan 0.000 0.511 42 V N 1.592 121.513 119.914 0.011 0.000 2.617 42 V HA 0.155 4.275 4.120 -0.000 0.000 0.304 42 V C 0.530 176.672 176.094 0.081 0.000 1.040 42 V CA 0.199 62.528 62.300 0.049 0.000 1.149 42 V CB -0.119 31.740 31.823 0.060 0.000 0.914 42 V HN 0.565 nan 8.190 nan 0.000 0.487 43 R N 3.583 124.125 120.500 0.070 0.000 3.863 43 R HA -0.176 4.164 4.340 -0.000 0.000 0.313 43 R C 1.233 177.562 176.300 0.048 0.000 1.202 43 R CA 0.817 56.963 56.100 0.076 0.000 0.852 43 R CB -2.209 28.172 30.300 0.134 0.000 1.292 43 R HN 2.123 nan 8.270 nan 0.000 0.519 44 G N 0.267 109.078 108.800 0.019 0.000 2.269 44 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.277 44 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.277 44 G C 0.123 175.009 174.900 -0.023 0.000 1.008 44 G CA 0.687 45.784 45.100 -0.006 0.000 0.774 44 G HN 0.293 nan 8.290 nan 0.000 0.511 45 M N 1.167 120.756 119.600 -0.019 0.000 3.176 45 M HA 0.528 5.008 4.480 -0.000 0.000 0.284 45 M C 0.696 176.906 176.300 -0.150 0.000 1.392 45 M CA -0.896 54.356 55.300 -0.080 0.000 1.520 45 M CB -0.297 32.259 32.600 -0.073 0.000 1.100 45 M HN 0.170 nan 8.290 nan 0.000 0.555 46 L N 2.342 123.471 121.223 -0.157 0.000 2.525 46 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 46 L C 0.907 177.531 176.870 -0.411 0.000 1.218 46 L CA 0.004 54.658 54.840 -0.310 0.000 0.878 46 L CB -0.032 41.938 42.059 -0.149 0.000 1.127 46 L HN 0.726 nan 8.230 nan 0.000 0.492 47 G N 2.903 111.204 108.800 -0.833 0.000 2.662 47 G HA2 0.696 4.655 3.960 -0.000 0.000 0.302 47 G HA3 0.696 4.655 3.960 -0.000 0.000 0.302 47 G C -1.414 172.490 174.900 -1.660 0.000 1.389 47 G CA -0.334 44.154 45.100 -1.020 0.000 0.998 47 G HN 0.273 nan 8.290 nan 0.000 0.502 48 F N 0.173 119.706 119.950 -0.694 0.000 2.577 48 F HA 0.689 5.217 4.527 0.001 0.000 0.318 48 F C 0.343 176.165 175.800 0.035 0.000 1.065 48 F CA -0.782 57.017 58.000 -0.336 0.000 0.929 48 F CB 3.016 41.923 39.000 -0.156 0.000 1.237 48 F HN 0.306 nan 8.300 nan 0.000 0.468 49 T N 1.005 115.763 114.554 0.340 0.000 2.824 49 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 49 T C -0.078 174.731 174.700 0.181 0.000 0.993 49 T CA -0.819 61.443 62.100 0.270 0.000 0.967 49 T CB 1.665 70.679 68.868 0.243 0.000 0.960 49 T HN 0.947 nan 8.240 nan 0.000 0.441 50 G N 0.721 109.602 108.800 0.134 0.000 2.870 50 G HA2 0.735 4.695 3.960 -0.000 0.000 0.299 50 G HA3 0.735 4.695 3.960 -0.000 0.000 0.299 50 G C -1.010 173.950 174.900 0.099 0.000 1.324 50 G CA -0.609 44.552 45.100 0.102 0.000 0.808 50 G HN 0.780 nan 8.290 nan 0.000 0.535 51 T N -2.166 112.446 114.554 0.097 0.000 2.863 51 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 51 T C -1.850 172.951 174.700 0.169 0.000 1.009 51 T CA -0.632 61.535 62.100 0.111 0.000 0.989 51 T CB 1.669 70.577 68.868 0.067 0.000 1.004 51 T HN 0.913 nan 8.240 nan 0.000 0.455 52 Y N 2.924 123.235 120.300 0.018 0.000 2.332 52 Y HA 0.415 4.965 4.550 -0.000 0.000 0.325 52 Y C 0.074 175.982 175.900 0.014 0.000 1.054 52 Y CA -0.842 57.270 58.100 0.020 0.000 1.119 52 Y CB 1.195 39.670 38.460 0.025 0.000 1.168 52 Y HN 0.974 nan 8.280 nan 0.000 0.439 53 K N 4.817 124.968 120.400 -0.415 0.000 3.278 53 K HA -0.231 4.089 4.320 -0.000 0.000 0.270 53 K C 0.916 177.448 176.600 -0.113 0.000 0.955 53 K CA 1.096 57.200 56.287 -0.304 0.000 0.723 53 K CB -1.596 30.659 32.500 -0.409 0.000 1.382 53 K HN 1.404 nan 8.250 nan 0.000 0.461 54 G N -0.256 108.508 108.800 -0.060 0.000 2.166 54 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 54 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 54 G C -0.174 174.733 174.900 0.012 0.000 0.986 54 G CA 0.824 45.913 45.100 -0.018 0.000 0.683 54 G HN 0.268 nan 8.290 nan 0.000 0.527 55 K N 0.076 120.499 120.400 0.038 0.000 2.324 55 K HA 0.489 4.809 4.320 -0.000 0.000 0.253 55 K C 0.355 177.007 176.600 0.086 0.000 0.932 55 K CA -1.013 55.311 56.287 0.063 0.000 0.799 55 K CB 1.387 33.936 32.500 0.081 0.000 1.154 55 K HN 0.095 nan 8.250 nan 0.000 0.425 56 R N 0.839 121.380 120.500 0.069 0.000 2.543 56 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 56 R C -0.086 176.260 176.300 0.076 0.000 1.074 56 R CA -0.500 55.644 56.100 0.073 0.000 1.076 56 R CB 0.630 30.964 30.300 0.056 0.000 0.993 56 R HN 0.412 nan 8.270 nan 0.000 0.459 57 V N 0.596 120.559 119.914 0.081 0.000 3.098 57 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 57 V C -1.091 175.051 176.094 0.081 0.000 1.351 57 V CA -0.454 61.885 62.300 0.066 0.000 0.999 57 V CB 2.824 34.676 31.823 0.048 0.000 1.104 57 V HN 0.842 nan 8.190 nan 0.000 0.438 58 S N 3.001 118.751 115.700 0.083 0.000 2.607 58 S HA 0.920 5.390 4.470 -0.000 0.000 0.303 58 S C -1.080 173.586 174.600 0.111 0.000 1.086 58 S CA -0.583 57.707 58.200 0.151 0.000 0.995 58 S CB 1.950 65.257 63.200 0.179 0.000 1.084 58 S HN 0.906 nan 8.310 nan 0.000 0.507 59 V N 2.460 122.467 119.914 0.155 0.000 2.569 59 V HA 0.577 4.696 4.120 -0.000 0.000 0.301 59 V C -0.991 175.180 176.094 0.129 0.000 1.044 59 V CA -0.708 61.657 62.300 0.107 0.000 0.874 59 V CB 1.472 33.337 31.823 0.072 0.000 1.002 59 V HN 0.753 nan 8.190 nan 0.000 0.424 60 Q N 2.953 122.799 119.800 0.076 0.000 2.309 60 Q HA 0.662 5.002 4.340 -0.000 0.000 0.270 60 Q C 0.036 175.999 176.000 -0.062 0.000 1.023 60 Q CA 0.006 55.818 55.803 0.015 0.000 0.758 60 Q CB 1.865 30.645 28.738 0.070 0.000 1.247 60 Q HN 1.033 nan 8.270 nan 0.000 0.455 61 G N 2.641 111.374 108.800 -0.111 0.000 2.380 61 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 61 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 61 G C -0.235 174.439 174.900 -0.377 0.000 1.298 61 G CA 0.458 45.458 45.100 -0.166 0.000 0.878 61 G HN 0.728 nan 8.290 nan 0.000 0.542 62 T N -0.230 114.141 114.554 -0.305 0.000 2.926 62 T HA 0.775 5.124 4.350 -0.000 0.000 0.289 62 T C 0.713 175.313 174.700 -0.166 0.000 1.054 62 T CA -0.143 61.725 62.100 -0.386 0.000 1.015 62 T CB 1.927 70.712 68.868 -0.138 0.000 1.167 62 T HN 0.763 nan 8.240 nan 0.000 0.526 63 G N 0.113 108.897 108.800 -0.026 0.000 2.509 63 G HA2 0.570 4.530 3.960 -0.000 0.000 0.269 63 G HA3 0.570 4.530 3.960 -0.000 0.000 0.269 63 G C -0.408 174.496 174.900 0.006 0.000 1.416 63 G CA -1.200 43.910 45.100 0.016 0.000 1.052 63 G HN 0.782 nan 8.290 nan 0.000 0.542 64 M N 0.534 120.132 119.600 -0.003 0.000 2.157 64 M HA 0.530 5.009 4.480 -0.000 0.000 0.354 64 M C 0.377 176.680 176.300 0.006 0.000 1.170 64 M CA 0.352 55.642 55.300 -0.016 0.000 1.060 64 M CB 1.263 33.828 32.600 -0.057 0.000 1.615 64 M HN 1.071 nan 8.290 nan 0.000 0.460 65 G N 1.081 109.889 108.800 0.013 0.000 2.629 65 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 65 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 65 G C 0.036 174.953 174.900 0.029 0.000 1.232 65 G CA -0.817 44.296 45.100 0.022 0.000 0.803 65 G HN 0.523 nan 8.290 nan 0.000 0.638 66 V N 1.862 121.793 119.914 0.027 0.000 2.250 66 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 66 V C 0.668 176.781 176.094 0.032 0.000 1.060 66 V CA 3.148 65.468 62.300 0.032 0.000 1.030 66 V CB -1.172 30.670 31.823 0.032 0.000 0.643 66 V HN 0.700 nan 8.190 nan 0.000 0.445 67 P HA -0.139 nan 4.420 nan 0.000 0.215 67 P C 2.100 179.397 177.300 -0.006 0.000 1.153 67 P CA 2.063 65.166 63.100 0.005 0.000 0.853 67 P CB -0.112 31.588 31.700 0.001 0.000 0.788 68 S N -0.993 114.718 115.700 0.018 0.000 2.348 68 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 68 S C 1.886 176.569 174.600 0.138 0.000 1.033 68 S CA 0.926 59.156 58.200 0.051 0.000 1.010 68 S CB -1.036 62.220 63.200 0.094 0.000 0.891 68 S HN -0.006 nan 8.310 nan 0.000 0.442 69 I N 0.936 121.587 120.570 0.135 0.000 2.361 69 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 69 I C 2.026 178.228 176.117 0.141 0.000 1.133 69 I CA 1.218 62.619 61.300 0.169 0.000 1.413 69 I CB -0.206 37.855 38.000 0.101 0.000 1.073 69 I HN 0.281 nan 8.210 nan 0.000 0.424 70 S N 0.912 116.660 115.700 0.079 0.000 2.382 70 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 70 S C 1.875 176.494 174.600 0.032 0.000 1.027 70 S CA 1.435 59.674 58.200 0.066 0.000 0.991 70 S CB -0.328 62.899 63.200 0.044 0.000 0.823 70 S HN 0.428 nan 8.310 nan 0.000 0.469 71 I N 0.137 120.669 120.570 -0.064 0.000 2.127 71 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 71 I C 2.062 178.067 176.117 -0.186 0.000 1.075 71 I CA 1.642 62.813 61.300 -0.216 0.000 1.334 71 I CB -0.378 37.303 38.000 -0.532 0.000 1.040 71 I HN 0.291 nan 8.210 nan 0.000 0.405 72 Y N -0.393 119.898 120.300 -0.015 0.000 2.200 72 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 72 Y C 2.510 178.451 175.900 0.069 0.000 1.137 72 Y CA 1.052 59.173 58.100 0.035 0.000 1.163 72 Y CB -0.492 37.984 38.460 0.027 0.000 0.988 72 Y HN -0.093 nan 8.280 nan 0.000 0.518 73 V N 0.246 120.291 119.914 0.218 0.000 2.307 73 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 73 V C 1.708 177.885 176.094 0.138 0.000 1.045 73 V CA 2.187 64.592 62.300 0.175 0.000 1.024 73 V CB -0.779 31.146 31.823 0.171 0.000 0.651 73 V HN 0.442 nan 8.190 nan 0.000 0.449 74 N N -0.174 118.600 118.700 0.124 0.000 2.060 74 N HA -0.243 4.496 4.740 -0.000 0.000 0.195 74 N C 1.845 177.365 175.510 0.016 0.000 1.028 74 N CA 1.914 55.013 53.050 0.082 0.000 0.861 74 N CB -0.117 38.425 38.487 0.092 0.000 1.029 74 N HN 0.592 nan 8.380 nan 0.000 0.428 75 E N 0.179 120.423 120.200 0.074 0.000 2.107 75 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 75 E C 2.012 178.720 176.600 0.181 0.000 0.982 75 E CA 0.604 57.069 56.400 0.109 0.000 0.809 75 E CB -0.022 29.778 29.700 0.167 0.000 0.756 75 E HN 0.364 nan 8.360 nan 0.000 0.459 76 L N 0.669 122.015 121.223 0.206 0.000 2.017 76 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 76 L C 2.405 179.352 176.870 0.128 0.000 1.073 76 L CA 1.048 56.022 54.840 0.223 0.000 0.745 76 L CB -0.284 41.870 42.059 0.159 0.000 0.894 76 L HN 0.142 nan 8.230 nan 0.000 0.432 77 I N -0.950 119.637 120.570 0.028 0.000 2.193 77 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 77 I C 2.630 178.651 176.117 -0.159 0.000 1.084 77 I CA 1.188 62.446 61.300 -0.070 0.000 1.365 77 I CB -0.134 37.770 38.000 -0.159 0.000 1.064 77 I HN 0.240 nan 8.210 nan 0.000 0.410 78 Q N 0.432 120.088 119.800 -0.239 0.000 2.062 78 Q HA -0.082 4.258 4.340 -0.000 0.000 0.196 78 Q C 2.163 178.065 176.000 -0.164 0.000 0.967 78 Q CA 1.824 57.463 55.803 -0.273 0.000 0.832 78 Q CB 0.157 28.724 28.738 -0.285 0.000 0.899 78 Q HN 0.308 nan 8.270 nan 0.000 0.442 79 S N -1.215 114.394 115.700 -0.152 0.000 2.486 79 S HA 0.081 4.550 4.470 -0.000 0.000 0.220 79 S C 0.313 174.595 174.600 -0.529 0.000 1.011 79 S CA 0.206 58.235 58.200 -0.284 0.000 0.921 79 S CB 0.164 63.132 63.200 -0.387 0.000 0.785 79 S HN 0.395 nan 8.310 nan 0.000 0.517 80 Y N 0.528 120.815 120.300 -0.022 0.000 2.527 80 Y HA 0.392 4.941 4.550 -0.002 0.000 0.247 80 Y C 1.497 177.372 175.900 -0.042 0.000 1.138 80 Y CA -0.425 57.648 58.100 -0.045 0.000 1.228 80 Y CB 0.218 38.627 38.460 -0.083 0.000 1.252 80 Y HN 0.232 nan 8.280 nan 0.000 0.531 81 G N 1.047 109.875 108.800 0.046 0.000 2.221 81 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 81 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 81 G C -0.102 174.822 174.900 0.041 0.000 1.041 81 G CA 0.304 45.418 45.100 0.024 0.000 0.807 81 G HN 0.133 nan 8.290 nan 0.000 0.502 82 V N 0.337 120.284 119.914 0.055 0.000 2.614 82 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 82 V C 1.276 177.402 176.094 0.053 0.000 1.049 82 V CA 0.324 62.657 62.300 0.056 0.000 1.038 82 V CB 1.542 33.407 31.823 0.069 0.000 0.980 82 V HN 0.318 nan 8.190 nan 0.000 0.481 83 K N 2.284 122.715 120.400 0.051 0.000 2.387 83 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 83 K C 0.045 176.679 176.600 0.056 0.000 1.127 83 K CA 0.306 56.624 56.287 0.052 0.000 0.950 83 K CB 0.439 32.965 32.500 0.043 0.000 1.017 83 K HN 0.559 nan 8.250 nan 0.000 0.519 84 N N 1.239 119.970 118.700 0.052 0.000 2.399 84 N HA 0.320 5.060 4.740 -0.000 0.000 0.284 84 N C -1.251 174.292 175.510 0.055 0.000 1.025 84 N CA -0.411 52.668 53.050 0.049 0.000 0.885 84 N CB 2.102 40.610 38.487 0.035 0.000 1.339 84 N HN -0.133 nan 8.380 nan 0.000 0.487 85 L N 3.077 124.342 121.223 0.069 0.000 2.372 85 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 85 L C -0.267 176.656 176.870 0.088 0.000 0.989 85 L CA -0.231 54.658 54.840 0.082 0.000 0.841 85 L CB 1.654 43.779 42.059 0.110 0.000 1.225 85 L HN 0.413 nan 8.230 nan 0.000 0.414 86 I N 2.729 123.338 120.570 0.065 0.000 2.382 86 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 86 I C 0.044 176.197 176.117 0.060 0.000 1.007 86 I CA -0.813 60.526 61.300 0.065 0.000 1.142 86 I CB 1.627 39.644 38.000 0.029 0.000 1.289 86 I HN 0.529 nan 8.210 nan 0.000 0.453 87 R N 6.213 126.762 120.500 0.081 0.000 2.316 87 R HA 0.379 4.719 4.340 -0.000 0.000 0.314 87 R C -0.871 175.462 176.300 0.056 0.000 1.069 87 R CA -0.231 55.904 56.100 0.060 0.000 0.959 87 R CB 0.760 31.090 30.300 0.050 0.000 0.987 87 R HN 0.511 nan 8.270 nan 0.000 0.446 88 V N 2.830 122.779 119.914 0.059 0.000 2.378 88 V HA 0.993 5.113 4.120 -0.000 0.000 0.288 88 V C -0.072 176.073 176.094 0.085 0.000 1.016 88 V CA 0.182 62.535 62.300 0.089 0.000 0.840 88 V CB 1.125 33.017 31.823 0.115 0.000 0.994 88 V HN 0.832 nan 8.190 nan 0.000 0.431 89 G N 3.666 112.495 108.800 0.048 0.000 2.731 89 G HA2 0.812 4.772 3.960 -0.000 0.000 0.309 89 G HA3 0.812 4.772 3.960 -0.000 0.000 0.309 89 G C -0.473 174.407 174.900 -0.034 0.000 1.273 89 G CA 0.014 45.105 45.100 -0.016 0.000 0.798 89 G HN 1.355 nan 8.290 nan 0.000 0.509 90 T N -3.095 111.427 114.554 -0.054 0.000 2.926 90 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 90 T C -0.115 174.565 174.700 -0.034 0.000 1.054 90 T CA -0.162 61.908 62.100 -0.049 0.000 1.015 90 T CB 1.191 70.015 68.868 -0.074 0.000 1.167 90 T HN 1.996 nan 8.240 nan 0.000 0.526 91 C N -1.048 118.231 119.300 -0.036 0.000 3.311 91 C HA 0.957 5.417 4.460 -0.000 0.000 0.325 91 C C 0.284 175.230 174.990 -0.074 0.000 1.352 91 C CA -0.678 58.311 59.018 -0.049 0.000 1.308 91 C CB 0.885 28.599 27.740 -0.043 0.000 1.619 91 C HN 1.375 nan 8.230 nan 0.000 0.469 92 G N 0.862 109.591 108.800 -0.118 0.000 2.335 92 G HA2 0.710 4.670 3.960 -0.000 0.000 0.314 92 G HA3 0.710 4.670 3.960 -0.000 0.000 0.314 92 G C 0.133 174.905 174.900 -0.213 0.000 1.129 92 G CA 0.184 45.179 45.100 -0.174 0.000 0.912 92 G HN 1.676 nan 8.290 nan 0.000 0.443 93 A N 2.228 124.887 122.820 -0.269 0.000 2.511 93 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 93 A C 1.165 178.445 177.584 -0.507 0.000 1.069 93 A CA 0.037 51.851 52.037 -0.372 0.000 0.763 93 A CB 0.001 18.747 19.000 -0.424 0.000 1.001 93 A HN 1.317 nan 8.150 nan 0.000 0.498 94 I N -1.573 118.868 120.570 -0.216 0.000 4.240 94 I HA 0.267 4.437 4.170 -0.000 0.000 0.331 94 I C 0.420 176.662 176.117 0.207 0.000 1.381 94 I CA -0.196 61.142 61.300 0.064 0.000 1.136 94 I CB 0.216 38.287 38.000 0.118 0.000 1.137 94 I HN 0.503 nan 8.210 nan 0.000 0.411 95 Q N 3.501 123.367 119.800 0.109 0.000 2.282 95 Q HA 0.237 4.577 4.340 -0.000 0.000 0.260 95 Q C 0.714 176.881 176.000 0.278 0.000 0.964 95 Q CA -0.260 55.633 55.803 0.149 0.000 0.880 95 Q CB 2.387 31.182 28.738 0.094 0.000 1.286 95 Q HN 0.550 nan 8.270 nan 0.000 0.445 96 K N 2.176 122.702 120.400 0.210 0.000 2.209 96 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 96 K C -0.079 176.603 176.600 0.137 0.000 1.048 96 K CA 1.495 57.895 56.287 0.188 0.000 0.940 96 K CB 0.359 32.891 32.500 0.053 0.000 0.729 96 K HN 0.365 nan 8.250 nan 0.000 0.451 97 D N 1.155 121.630 120.400 0.125 0.000 2.431 97 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 97 D C -0.211 176.153 176.300 0.106 0.000 1.130 97 D CA -0.139 53.910 54.000 0.081 0.000 0.834 97 D CB 0.706 41.532 40.800 0.044 0.000 0.985 97 D HN -0.057 nan 8.370 nan 0.000 0.504 98 V N 1.884 121.898 119.914 0.166 0.000 2.715 98 V HA 0.067 4.187 4.120 -0.000 0.000 0.299 98 V C 0.584 176.801 176.094 0.205 0.000 1.054 98 V CA 0.084 62.471 62.300 0.146 0.000 1.077 98 V CB 1.257 33.141 31.823 0.102 0.000 0.972 98 V HN -0.119 nan 8.190 nan 0.000 0.484 99 K N 2.841 123.325 120.400 0.141 0.000 2.259 99 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 99 K C -0.484 176.194 176.600 0.130 0.000 0.942 99 K CA -0.693 55.676 56.287 0.136 0.000 0.816 99 K CB 2.073 34.621 32.500 0.080 0.000 1.155 99 K HN 0.564 nan 8.250 nan 0.000 0.428 100 V N 0.102 120.090 119.914 0.123 0.000 2.872 100 V HA 0.142 4.262 4.120 -0.000 0.000 0.307 100 V C 0.826 176.982 176.094 0.104 0.000 1.072 100 V CA 0.021 62.377 62.300 0.093 0.000 1.148 100 V CB -0.050 31.817 31.823 0.074 0.000 0.954 100 V HN 0.862 nan 8.190 nan 0.000 0.490 101 R N -0.500 120.049 120.500 0.083 0.000 3.922 101 R HA -0.142 4.198 4.340 -0.000 0.000 0.447 101 R C -0.024 176.343 176.300 0.112 0.000 1.035 101 R CA 1.325 57.474 56.100 0.082 0.000 1.289 101 R CB -1.760 28.589 30.300 0.081 0.000 1.906 101 R HN 0.964 nan 8.270 nan 0.000 0.540 102 D N 0.943 121.432 120.400 0.148 0.000 2.472 102 D HA 0.165 4.804 4.640 -0.000 0.000 0.237 102 D C 0.199 176.558 176.300 0.098 0.000 1.141 102 D CA 0.410 54.505 54.000 0.159 0.000 0.875 102 D CB 1.009 41.887 40.800 0.131 0.000 1.192 102 D HN 0.077 nan 8.370 nan 0.000 0.450 103 V N 2.179 122.151 119.914 0.098 0.000 2.384 103 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 103 V C -0.402 175.743 176.094 0.085 0.000 1.020 103 V CA -0.663 61.681 62.300 0.073 0.000 0.850 103 V CB 0.802 32.657 31.823 0.053 0.000 0.987 103 V HN 0.379 nan 8.190 nan 0.000 0.436 104 I N 6.949 127.562 120.570 0.072 0.000 2.377 104 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 104 I C -0.228 175.939 176.117 0.084 0.000 0.987 104 I CA -0.454 60.892 61.300 0.077 0.000 1.185 104 I CB 1.782 39.815 38.000 0.055 0.000 1.341 104 I HN 0.526 nan 8.210 nan 0.000 0.455 105 I N 5.982 126.616 120.570 0.106 0.000 2.354 105 I HA 0.401 4.570 4.170 -0.000 0.000 0.286 105 I C 0.307 176.503 176.117 0.131 0.000 1.007 105 I CA -0.557 60.816 61.300 0.121 0.000 1.167 105 I CB 1.513 39.595 38.000 0.137 0.000 1.320 105 I HN 0.589 nan 8.210 nan 0.000 0.458 106 A N 6.747 129.664 122.820 0.162 0.000 2.350 106 A HA 0.279 4.599 4.320 -0.000 0.000 0.293 106 A C 0.932 178.694 177.584 0.296 0.000 1.231 106 A CA -0.366 51.779 52.037 0.180 0.000 0.883 106 A CB 0.557 19.611 19.000 0.090 0.000 1.133 106 A HN 0.957 nan 8.150 nan 0.000 0.533 107 M N 2.759 122.479 119.600 0.200 0.000 2.236 107 M HA 0.034 4.514 4.480 -0.000 0.000 0.266 107 M C 0.841 177.270 176.300 0.215 0.000 1.070 107 M CA 1.907 57.307 55.300 0.167 0.000 1.137 107 M CB 0.212 32.872 32.600 0.099 0.000 1.378 107 M HN 0.725 nan 8.290 nan 0.000 0.426 108 T N -1.203 113.489 114.554 0.231 0.000 2.693 108 T HA 0.684 5.034 4.350 -0.000 0.000 0.304 108 T C -2.258 172.515 174.700 0.123 0.000 1.471 108 T CA -0.384 61.849 62.100 0.222 0.000 0.993 108 T CB 1.581 70.500 68.868 0.085 0.000 1.554 108 T HN 0.217 nan 8.240 nan 0.000 0.496 109 A N 0.946 123.808 122.820 0.071 0.000 2.427 109 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 109 A C -0.116 177.478 177.584 0.016 0.000 1.036 109 A CA -0.619 51.422 52.037 0.005 0.000 0.701 109 A CB 0.561 19.521 19.000 -0.067 0.000 1.250 109 A HN 0.994 nan 8.150 nan 0.000 0.412 110 C N 0.633 119.938 119.300 0.008 0.000 2.580 110 C HA 0.872 5.331 4.460 -0.000 0.000 0.371 110 C C 1.041 176.039 174.990 0.013 0.000 1.308 110 C CA 0.015 59.039 59.018 0.010 0.000 2.428 110 C CB 0.941 28.681 27.740 -0.001 0.000 2.529 110 C HN 0.939 nan 8.230 nan 0.000 0.657 111 T N -0.286 114.282 114.554 0.023 0.000 2.885 111 T HA 0.327 4.676 4.350 -0.000 0.000 0.322 111 T C -0.290 174.426 174.700 0.026 0.000 1.387 111 T CA -0.358 61.758 62.100 0.026 0.000 1.041 111 T CB 1.183 70.079 68.868 0.046 0.000 1.287 111 T HN 0.812 nan 8.240 nan 0.000 0.491 112 D N 1.107 121.520 120.400 0.021 0.000 2.369 112 D HA 0.190 4.830 4.640 -0.000 0.000 0.211 112 D C 0.787 177.105 176.300 0.030 0.000 1.077 112 D CA -0.140 53.873 54.000 0.022 0.000 0.842 112 D CB 0.191 40.999 40.800 0.014 0.000 0.947 112 D HN 0.278 nan 8.370 nan 0.000 0.509 113 S N 0.046 115.768 115.700 0.036 0.000 2.576 113 S HA 0.091 4.561 4.470 -0.000 0.000 0.276 113 S C 0.788 175.418 174.600 0.049 0.000 1.339 113 S CA -0.470 57.754 58.200 0.041 0.000 1.039 113 S CB 0.810 64.036 63.200 0.044 0.000 0.902 113 S HN 0.135 nan 8.310 nan 0.000 0.516 114 N N 2.738 121.463 118.700 0.042 0.000 2.398 114 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 114 N C 1.675 177.210 175.510 0.043 0.000 1.122 114 N CA 0.833 53.909 53.050 0.043 0.000 0.866 114 N CB -0.342 38.163 38.487 0.030 0.000 0.970 114 N HN 0.808 nan 8.380 nan 0.000 0.462 115 M N -1.097 118.529 119.600 0.043 0.000 2.080 115 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 115 M C 1.181 177.494 176.300 0.022 0.000 1.068 115 M CA 1.857 57.173 55.300 0.026 0.000 1.109 115 M CB -0.506 32.114 32.600 0.033 0.000 1.342 115 M HN 0.014 nan 8.290 nan 0.000 0.405 116 N N -0.464 118.288 118.700 0.086 0.000 2.300 116 N HA -0.005 4.734 4.740 -0.000 0.000 0.179 116 N C 1.697 177.308 175.510 0.167 0.000 1.016 116 N CA 0.320 53.456 53.050 0.144 0.000 0.876 116 N CB 0.014 38.680 38.487 0.299 0.000 0.979 116 N HN 0.247 nan 8.380 nan 0.000 0.432 117 R N 1.187 121.772 120.500 0.140 0.000 2.103 117 R HA -0.100 4.239 4.340 -0.000 0.000 0.242 117 R C 1.976 178.316 176.300 0.066 0.000 1.142 117 R CA 0.893 57.069 56.100 0.127 0.000 0.960 117 R CB -1.156 29.198 30.300 0.090 0.000 0.858 117 R HN 0.360 nan 8.270 nan 0.000 0.439 118 L N 0.022 121.247 121.223 0.004 0.000 2.109 118 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 118 L C 1.957 178.742 176.870 -0.142 0.000 1.086 118 L CA 1.386 56.197 54.840 -0.048 0.000 0.760 118 L CB -0.454 41.573 42.059 -0.054 0.000 0.910 118 L HN 0.208 nan 8.230 nan 0.000 0.437 119 T N -0.833 113.564 114.554 -0.263 0.000 2.904 119 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 119 T C 0.319 174.491 174.700 -0.880 0.000 1.059 119 T CA 0.993 62.708 62.100 -0.643 0.000 1.137 119 T CB -0.092 68.237 68.868 -0.898 0.000 0.879 119 T HN 0.078 nan 8.240 nan 0.000 0.467 120 F N 1.338 121.241 119.950 -0.077 0.000 2.710 120 F HA 0.355 4.882 4.527 -0.000 0.000 0.345 120 F C -2.827 173.064 175.800 0.153 0.000 1.362 120 F CA -2.662 55.307 58.000 -0.052 0.000 1.175 120 F CB 0.848 39.777 39.000 -0.119 0.000 1.561 120 F HN -0.187 nan 8.300 nan 0.000 0.593 121 P HA 0.146 nan 4.420 nan 0.000 0.263 121 P C 0.977 178.478 177.300 0.334 0.000 1.195 121 P CA 1.100 64.335 63.100 0.225 0.000 0.762 121 P CB 0.781 32.558 31.700 0.129 0.000 0.799 122 G N 1.397 110.332 108.800 0.225 0.000 2.176 122 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.253 122 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.253 122 G C -0.245 174.639 174.900 -0.026 0.000 0.979 122 G CA -0.503 44.646 45.100 0.082 0.000 0.641 122 G HN 0.396 nan 8.290 nan 0.000 0.530 123 F N 1.125 121.139 119.950 0.105 0.000 2.508 123 F HA 0.549 5.076 4.527 -0.000 0.000 0.325 123 F C -0.278 175.585 175.800 0.105 0.000 1.090 123 F CA -1.315 56.742 58.000 0.095 0.000 0.945 123 F CB 1.621 40.684 39.000 0.105 0.000 1.156 123 F HN -0.150 nan 8.300 nan 0.000 0.463 124 D N 2.889 123.424 120.400 0.224 0.000 2.365 124 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 124 D C -0.703 175.711 176.300 0.190 0.000 1.190 124 D CA 0.044 54.146 54.000 0.170 0.000 0.867 124 D CB 0.364 41.208 40.800 0.074 0.000 1.050 124 D HN 0.212 nan 8.370 nan 0.000 0.491 125 F N 2.135 122.115 119.950 0.050 0.000 2.424 125 F HA 0.456 4.983 4.527 -0.000 0.000 0.356 125 F C -0.185 175.613 175.800 -0.003 0.000 1.110 125 F CA -1.091 56.873 58.000 -0.060 0.000 1.161 125 F CB 0.884 39.824 39.000 -0.100 0.000 1.115 125 F HN 0.307 nan 8.300 nan 0.000 0.507 126 A N 8.712 131.160 122.820 -0.619 0.000 2.394 126 A HA 0.516 4.835 4.320 -0.000 0.000 0.333 126 A C -2.656 174.547 177.584 -0.634 0.000 1.397 126 A CA -1.504 50.281 52.037 -0.420 0.000 0.884 126 A CB -0.374 18.490 19.000 -0.227 0.000 1.147 126 A HN 0.534 nan 8.150 nan 0.000 0.505 127 P HA 0.417 nan 4.420 nan 0.000 0.276 127 P C -0.219 177.096 177.300 0.024 0.000 1.235 127 P CA 0.147 63.145 63.100 -0.169 0.000 0.772 127 P CB 1.521 33.374 31.700 0.255 0.000 0.871 128 A N 3.352 126.137 122.820 -0.059 0.000 2.303 128 A HA 0.651 4.970 4.320 -0.000 0.000 0.317 128 A C 0.432 177.817 177.584 -0.333 0.000 1.149 128 A CA -0.601 51.384 52.037 -0.087 0.000 0.822 128 A CB 0.566 19.509 19.000 -0.095 0.000 1.131 128 A HN 0.656 nan 8.150 nan 0.000 0.493 129 A N 1.497 124.002 122.820 -0.525 0.000 2.448 129 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 129 A C 0.536 177.922 177.584 -0.331 0.000 1.080 129 A CA 0.059 51.603 52.037 -0.821 0.000 0.779 129 A CB -0.345 18.399 19.000 -0.426 0.000 1.026 129 A HN 1.007 nan 8.150 nan 0.000 0.499 130 N N 0.082 118.624 118.700 -0.264 0.000 2.468 130 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 130 N C 0.318 175.821 175.510 -0.012 0.000 1.199 130 N CA 0.024 53.025 53.050 -0.082 0.000 0.928 130 N CB 0.024 38.477 38.487 -0.057 0.000 1.059 130 N HN 0.556 nan 8.380 nan 0.000 0.467 131 F N 3.595 123.502 119.950 -0.072 0.000 2.186 131 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 131 F C 1.500 177.289 175.800 -0.019 0.000 1.090 131 F CA 1.361 59.334 58.000 -0.046 0.000 1.307 131 F CB 0.060 39.035 39.000 -0.042 0.000 1.019 131 F HN 0.585 nan 8.300 nan 0.000 0.489 132 D N 0.709 121.027 120.400 -0.136 0.000 2.097 132 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 132 D C 2.526 178.710 176.300 -0.192 0.000 0.989 132 D CA 1.532 55.419 54.000 -0.188 0.000 0.827 132 D CB -0.613 40.164 40.800 -0.037 0.000 0.966 132 D HN 0.332 nan 8.370 nan 0.000 0.456 133 L N 0.609 121.761 121.223 -0.119 0.000 2.012 133 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 133 L C 2.713 179.519 176.870 -0.107 0.000 1.073 133 L CA 0.750 55.540 54.840 -0.083 0.000 0.748 133 L CB -0.487 41.547 42.059 -0.042 0.000 0.891 133 L HN 0.054 nan 8.230 nan 0.000 0.431 134 L N -0.157 120.977 121.223 -0.148 0.000 2.012 134 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 134 L C 2.848 179.625 176.870 -0.156 0.000 1.073 134 L CA 1.616 56.386 54.840 -0.116 0.000 0.748 134 L CB -0.312 41.697 42.059 -0.084 0.000 0.891 134 L HN 0.192 nan 8.230 nan 0.000 0.431 135 K N 0.125 120.280 120.400 -0.408 0.000 2.057 135 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 135 K C 2.132 178.678 176.600 -0.091 0.000 1.050 135 K CA 1.469 57.561 56.287 -0.325 0.000 0.935 135 K CB -0.001 32.105 32.500 -0.658 0.000 0.715 135 K HN 0.367 nan 8.250 nan 0.000 0.439 136 K N 0.108 120.440 120.400 -0.114 0.000 2.009 136 K HA -0.154 4.165 4.320 -0.000 0.000 0.210 136 K C 2.177 178.767 176.600 -0.017 0.000 1.049 136 K CA 1.543 57.801 56.287 -0.047 0.000 0.929 136 K CB -0.200 32.271 32.500 -0.048 0.000 0.714 136 K HN 0.153 nan 8.250 nan 0.000 0.440 137 A N 0.723 123.539 122.820 -0.008 0.000 1.877 137 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 137 A C 2.085 179.688 177.584 0.032 0.000 1.186 137 A CA 1.536 53.580 52.037 0.012 0.000 0.620 137 A CB -0.855 18.162 19.000 0.028 0.000 0.822 137 A HN 0.461 nan 8.150 nan 0.000 0.443 138 Y N 1.237 121.515 120.300 -0.037 0.000 2.097 138 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 138 Y C 1.982 177.877 175.900 -0.009 0.000 1.152 138 Y CA 2.173 60.264 58.100 -0.015 0.000 1.136 138 Y CB -0.366 38.084 38.460 -0.018 0.000 0.975 138 Y HN 0.353 nan 8.280 nan 0.000 0.498 139 D N 0.189 120.541 120.400 -0.080 0.000 2.104 139 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 139 D C 2.289 178.496 176.300 -0.155 0.000 0.994 139 D CA 1.771 55.690 54.000 -0.136 0.000 0.830 139 D CB -0.697 40.103 40.800 0.001 0.000 0.959 139 D HN 0.500 nan 8.370 nan 0.000 0.452 140 A N 0.585 123.349 122.820 -0.093 0.000 1.898 140 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 140 A C 2.369 179.900 177.584 -0.087 0.000 1.181 140 A CA 2.005 54.001 52.037 -0.069 0.000 0.620 140 A CB -0.973 18.006 19.000 -0.035 0.000 0.819 140 A HN 0.306 nan 8.150 nan 0.000 0.442 141 G N -0.650 108.085 108.800 -0.109 0.000 2.402 141 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 141 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 141 G C 1.788 176.601 174.900 -0.144 0.000 1.162 141 G CA 2.041 47.080 45.100 -0.102 0.000 0.777 141 G HN 0.671 nan 8.290 nan 0.000 0.539 142 T N -0.473 113.921 114.554 -0.267 0.000 2.788 142 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 142 T C 2.083 176.703 174.700 -0.133 0.000 1.044 142 T CA 1.778 63.727 62.100 -0.252 0.000 1.139 142 T CB -0.230 68.380 68.868 -0.429 0.000 0.867 142 T HN 0.152 nan 8.240 nan 0.000 0.454 143 E N 1.129 121.259 120.200 -0.116 0.000 2.153 143 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 143 E C 2.065 178.640 176.600 -0.043 0.000 0.988 143 E CA 0.868 57.230 56.400 -0.063 0.000 0.811 143 E CB -0.140 29.530 29.700 -0.049 0.000 0.746 143 E HN 0.500 nan 8.360 nan 0.000 0.466 144 K N -0.499 119.873 120.400 -0.047 0.000 2.487 144 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 144 K C 0.950 177.530 176.600 -0.033 0.000 1.027 144 K CA 0.618 56.885 56.287 -0.033 0.000 1.054 144 K CB 0.256 32.738 32.500 -0.031 0.000 0.824 144 K HN 0.233 nan 8.250 nan 0.000 0.510 145 G N 1.780 110.561 108.800 -0.031 0.000 2.160 145 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 145 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 145 G C 0.085 174.966 174.900 -0.032 0.000 1.008 145 G CA 0.013 45.109 45.100 -0.007 0.000 0.724 145 G HN 0.234 nan 8.290 nan 0.000 0.514 146 L N 0.291 121.479 121.223 -0.059 0.000 2.439 146 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 146 L C 0.821 177.706 176.870 0.025 0.000 1.179 146 L CA -0.905 53.872 54.840 -0.106 0.000 0.828 146 L CB 0.423 42.441 42.059 -0.067 0.000 1.106 146 L HN 0.103 nan 8.230 nan 0.000 0.467 147 H N 2.005 121.088 119.070 0.021 0.000 2.970 147 H HA 0.135 4.691 4.556 -0.000 0.000 0.226 147 H C -0.037 175.319 175.328 0.045 0.000 1.909 147 H CA -0.290 55.777 56.048 0.032 0.000 1.388 147 H CB -0.271 29.512 29.762 0.037 0.000 1.773 147 H HN 0.245 nan 8.280 nan 0.000 0.559 148 V N 2.795 122.800 119.914 0.152 0.000 2.530 148 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 148 V C 0.011 176.212 176.094 0.177 0.000 1.048 148 V CA -0.485 61.896 62.300 0.136 0.000 0.997 148 V CB 0.577 32.450 31.823 0.084 0.000 0.987 148 V HN 0.590 nan 8.190 nan 0.000 0.477 149 R N 4.608 125.204 120.500 0.161 0.000 2.686 149 R HA 0.752 5.092 4.340 -0.000 0.000 0.286 149 R C -1.631 174.750 176.300 0.136 0.000 0.969 149 R CA -0.868 55.317 56.100 0.142 0.000 0.898 149 R CB 2.373 32.734 30.300 0.103 0.000 1.183 149 R HN 0.558 nan 8.270 nan 0.000 0.456 150 V N 1.678 121.655 119.914 0.104 0.000 2.409 150 V HA 0.804 4.924 4.120 -0.000 0.000 0.291 150 V C 0.290 176.416 176.094 0.054 0.000 1.020 150 V CA -0.293 62.051 62.300 0.073 0.000 0.848 150 V CB 1.392 33.220 31.823 0.007 0.000 0.990 150 V HN 1.073 nan 8.190 nan 0.000 0.430 151 G N 4.186 113.026 108.800 0.066 0.000 2.427 151 G HA2 0.285 4.244 3.960 -0.000 0.000 0.306 151 G HA3 0.285 4.244 3.960 -0.000 0.000 0.306 151 G C -1.395 173.544 174.900 0.065 0.000 1.280 151 G CA -0.678 44.456 45.100 0.057 0.000 0.837 151 G HN 0.782 nan 8.290 nan 0.000 0.482 152 N N -1.419 117.313 118.700 0.054 0.000 2.508 152 N HA 0.664 5.404 4.740 -0.000 0.000 0.285 152 N C -0.071 175.459 175.510 0.033 0.000 1.144 152 N CA -0.627 52.453 53.050 0.048 0.000 0.978 152 N CB 2.523 41.036 38.487 0.042 0.000 1.180 152 N HN 0.784 nan 8.380 nan 0.000 0.484 153 V N -1.563 118.360 119.914 0.016 0.000 3.113 153 V HA 0.562 4.682 4.120 -0.000 0.000 0.316 153 V C -0.446 175.641 176.094 -0.012 0.000 1.125 153 V CA -1.182 61.115 62.300 -0.005 0.000 1.026 153 V CB 1.812 33.620 31.823 -0.026 0.000 1.080 153 V HN 0.669 nan 8.190 nan 0.000 0.444 154 L N 1.451 122.662 121.223 -0.020 0.000 2.287 154 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 154 L C -0.204 176.647 176.870 -0.032 0.000 1.022 154 L CA -0.034 54.794 54.840 -0.021 0.000 0.814 154 L CB 1.722 43.770 42.059 -0.019 0.000 1.217 154 L HN 0.963 nan 8.230 nan 0.000 0.420 155 T N 4.565 119.103 114.554 -0.027 0.000 2.727 155 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 155 T C 0.165 174.860 174.700 -0.009 0.000 0.942 155 T CA -0.333 61.752 62.100 -0.025 0.000 0.997 155 T CB 1.003 69.856 68.868 -0.025 0.000 0.917 155 T HN 0.670 nan 8.240 nan 0.000 0.487 156 A N 2.762 125.576 122.820 -0.011 0.000 2.312 156 A HA 0.528 4.847 4.320 -0.000 0.000 0.326 156 A C 0.863 178.456 177.584 0.014 0.000 1.172 156 A CA -0.699 51.335 52.037 -0.005 0.000 0.821 156 A CB 0.605 19.589 19.000 -0.027 0.000 1.166 156 A HN 0.682 nan 8.150 nan 0.000 0.493 157 D N 0.589 121.002 120.400 0.021 0.000 2.234 157 D HA 0.038 4.677 4.640 -0.000 0.000 0.205 157 D C 0.104 176.434 176.300 0.049 0.000 0.962 157 D CA 1.390 55.410 54.000 0.033 0.000 0.855 157 D CB 0.290 41.110 40.800 0.032 0.000 0.951 157 D HN 0.206 nan 8.370 nan 0.000 0.500 158 V N 1.700 121.640 119.914 0.043 0.000 2.378 158 V HA 0.119 4.239 4.120 -0.000 0.000 0.288 158 V C 0.424 176.543 176.094 0.042 0.000 1.016 158 V CA -0.649 61.692 62.300 0.067 0.000 0.840 158 V CB 1.718 33.580 31.823 0.064 0.000 0.994 158 V HN -0.049 nan 8.190 nan 0.000 0.431 159 F N 5.212 125.092 119.950 -0.117 0.000 2.206 159 F HA 0.084 4.612 4.527 0.001 0.000 0.298 159 F C 0.603 176.161 175.800 -0.403 0.000 1.090 159 F CA 1.026 58.850 58.000 -0.293 0.000 1.323 159 F CB 0.248 39.007 39.000 -0.402 0.000 1.028 159 F HN 0.430 nan 8.300 nan 0.000 0.492 160 Y N 1.854 122.247 120.300 0.155 0.000 2.593 160 Y HA 0.346 4.895 4.550 -0.001 0.000 0.331 160 Y C 0.139 176.045 175.900 0.010 0.000 0.986 160 Y CA -0.713 57.422 58.100 0.058 0.000 1.262 160 Y CB 0.322 38.856 38.460 0.123 0.000 1.098 160 Y HN -0.222 nan 8.280 nan 0.000 0.506 161 R N 2.362 122.897 120.500 0.058 0.000 2.294 161 R HA 0.210 4.550 4.340 -0.000 0.000 0.319 161 R C 0.531 176.856 176.300 0.042 0.000 0.984 161 R CA -0.347 55.773 56.100 0.034 0.000 0.861 161 R CB 0.995 31.282 30.300 -0.021 0.000 1.104 161 R HN 0.653 nan 8.270 nan 0.000 0.451 162 E N 1.021 121.249 120.200 0.048 0.000 2.112 162 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 162 E C 0.046 176.669 176.600 0.038 0.000 0.979 162 E CA 0.838 57.263 56.400 0.043 0.000 0.814 162 E CB 0.220 29.944 29.700 0.039 0.000 0.762 162 E HN 0.382 nan 8.360 nan 0.000 0.460 163 S N 0.457 116.178 115.700 0.036 0.000 2.456 163 S HA 0.253 4.723 4.470 -0.000 0.000 0.316 163 S C 0.602 175.233 174.600 0.051 0.000 1.089 163 S CA -0.517 57.708 58.200 0.042 0.000 1.101 163 S CB 0.437 63.657 63.200 0.035 0.000 0.995 163 S HN -0.065 nan 8.310 nan 0.000 0.468 164 M N 3.142 122.790 119.600 0.081 0.000 2.428 164 M HA 0.168 4.648 4.480 -0.000 0.000 0.239 164 M C 0.632 177.031 176.300 0.166 0.000 1.121 164 M CA 0.141 55.521 55.300 0.134 0.000 1.019 164 M CB -0.915 31.802 32.600 0.196 0.000 1.485 164 M HN 0.548 nan 8.290 nan 0.000 0.484 165 D N 0.936 121.393 120.400 0.094 0.000 2.116 165 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 165 D C 1.775 178.102 176.300 0.045 0.000 0.998 165 D CA 1.471 55.504 54.000 0.056 0.000 0.836 165 D CB -0.003 40.816 40.800 0.032 0.000 0.951 165 D HN 0.225 nan 8.370 nan 0.000 0.449 166 M N -0.039 119.587 119.600 0.043 0.000 2.349 166 M HA -0.039 4.440 4.480 -0.000 0.000 0.266 166 M C 1.881 178.204 176.300 0.038 0.000 1.076 166 M CA 0.519 55.831 55.300 0.020 0.000 1.126 166 M CB 0.207 32.808 32.600 0.003 0.000 1.392 166 M HN 0.018 nan 8.290 nan 0.000 0.440 167 V N -0.965 119.004 119.914 0.091 0.000 2.591 167 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 167 V C 2.088 178.314 176.094 0.219 0.000 1.053 167 V CA 1.895 64.273 62.300 0.130 0.000 1.068 167 V CB -0.605 31.278 31.823 0.100 0.000 0.689 167 V HN 0.523 nan 8.190 nan 0.000 0.462 168 K N 1.053 121.592 120.400 0.231 0.000 2.032 168 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 168 K C 2.345 178.924 176.600 -0.035 0.000 1.048 168 K CA 2.276 58.509 56.287 -0.090 0.000 0.927 168 K CB -0.585 31.713 32.500 -0.338 0.000 0.712 168 K HN 0.485 nan 8.250 nan 0.000 0.441 169 K N 0.340 120.745 120.400 0.009 0.000 2.063 169 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 169 K C 2.101 178.748 176.600 0.079 0.000 1.048 169 K CA 1.694 58.007 56.287 0.042 0.000 0.928 169 K CB -0.192 32.309 32.500 0.002 0.000 0.713 169 K HN 0.227 nan 8.250 nan 0.000 0.442 170 L N -0.176 121.065 121.223 0.030 0.000 2.046 170 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 170 L C 2.543 179.478 176.870 0.109 0.000 1.077 170 L CA 1.318 56.180 54.840 0.036 0.000 0.747 170 L CB -0.869 41.197 42.059 0.013 0.000 0.896 170 L HN 0.365 nan 8.230 nan 0.000 0.432 171 G N 0.057 108.918 108.800 0.103 0.000 2.556 171 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 171 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 171 G C 1.126 176.083 174.900 0.095 0.000 1.156 171 G CA 1.361 46.520 45.100 0.098 0.000 0.766 171 G HN 0.341 nan 8.290 nan 0.000 0.583 172 D N -0.826 119.643 120.400 0.114 0.000 2.312 172 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 172 D C 1.002 177.372 176.300 0.116 0.000 0.964 172 D CA 0.533 54.594 54.000 0.101 0.000 0.877 172 D CB -0.082 40.780 40.800 0.103 0.000 0.924 172 D HN 0.455 nan 8.370 nan 0.000 0.515 173 Y N -0.379 119.918 120.300 -0.004 0.000 2.571 173 Y HA 0.353 4.903 4.550 -0.000 0.000 0.275 173 Y C 1.736 177.639 175.900 0.004 0.000 1.179 173 Y CA -0.153 57.946 58.100 -0.001 0.000 1.242 173 Y CB 0.625 39.085 38.460 -0.001 0.000 1.126 173 Y HN 0.002 nan 8.280 nan 0.000 0.524 174 G N -0.424 108.451 108.800 0.125 0.000 2.176 174 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 174 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 174 G C 0.002 174.948 174.900 0.077 0.000 0.979 174 G CA 0.145 45.293 45.100 0.080 0.000 0.641 174 G HN 0.095 nan 8.290 nan 0.000 0.530 175 V N 1.958 121.925 119.914 0.088 0.000 2.485 175 V HA 0.219 4.338 4.120 -0.000 0.000 0.287 175 V C 1.967 178.091 176.094 0.051 0.000 1.022 175 V CA 0.684 63.020 62.300 0.061 0.000 1.067 175 V CB 1.135 32.988 31.823 0.050 0.000 0.967 175 V HN 0.324 nan 8.190 nan 0.000 0.479 176 L N 3.966 125.211 121.223 0.036 0.000 2.127 176 L HA 0.364 4.704 4.340 -0.000 0.000 0.203 176 L C 0.993 177.861 176.870 -0.004 0.000 1.080 176 L CA 1.306 56.163 54.840 0.028 0.000 0.768 176 L CB -0.109 41.971 42.059 0.034 0.000 0.924 176 L HN 0.803 nan 8.230 nan 0.000 0.444 177 A N -1.121 121.689 122.820 -0.016 0.000 2.599 177 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 177 A C -1.686 175.866 177.584 -0.054 0.000 1.101 177 A CA -0.359 51.647 52.037 -0.053 0.000 0.674 177 A CB 1.633 20.601 19.000 -0.053 0.000 1.277 177 A HN -0.231 nan 8.150 nan 0.000 0.419 178 V N 0.834 120.696 119.914 -0.086 0.000 2.513 178 V HA 0.808 4.927 4.120 -0.000 0.000 0.299 178 V C -0.552 175.494 176.094 -0.079 0.000 1.035 178 V CA 0.185 62.433 62.300 -0.086 0.000 0.889 178 V CB 1.510 33.259 31.823 -0.124 0.000 0.988 178 V HN 1.349 nan 8.190 nan 0.000 0.440 179 E N 5.207 125.373 120.200 -0.057 0.000 2.368 179 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 179 E C -0.629 175.958 176.600 -0.022 0.000 1.022 179 E CA -0.657 55.721 56.400 -0.036 0.000 0.886 179 E CB 1.348 31.025 29.700 -0.039 0.000 1.740 179 E HN 0.387 nan 8.360 nan 0.000 0.456 180 M N -0.609 118.986 119.600 -0.009 0.000 2.327 180 M HA 0.339 4.819 4.480 -0.000 0.000 0.365 180 M C -0.136 176.162 176.300 -0.004 0.000 0.992 180 M CA 0.229 55.531 55.300 0.004 0.000 0.985 180 M CB 0.688 33.306 32.600 0.030 0.000 1.673 180 M HN 0.528 nan 8.290 nan 0.000 0.586 181 E N -0.783 119.402 120.200 -0.024 0.000 2.535 181 E HA 0.121 4.471 4.350 -0.000 0.000 0.216 181 E C 1.584 178.150 176.600 -0.057 0.000 0.845 181 E CA 0.510 56.898 56.400 -0.020 0.000 1.306 181 E CB 0.483 30.178 29.700 -0.009 0.000 1.291 181 E HN 0.056 nan 8.360 nan 0.000 0.635 182 T N 0.062 114.539 114.554 -0.129 0.000 2.788 182 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 182 T C 1.942 176.459 174.700 -0.306 0.000 1.044 182 T CA 1.906 63.823 62.100 -0.305 0.000 1.139 182 T CB -0.338 68.273 68.868 -0.429 0.000 0.867 182 T HN 0.178 nan 8.240 nan 0.000 0.454 183 T N 1.169 115.644 114.554 -0.131 0.000 2.788 183 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 183 T C 2.147 176.900 174.700 0.089 0.000 1.044 183 T CA 1.435 63.536 62.100 0.001 0.000 1.139 183 T CB -0.440 68.458 68.868 0.050 0.000 0.867 183 T HN 0.388 nan 8.240 nan 0.000 0.454 184 A N 1.079 123.936 122.820 0.061 0.000 1.877 184 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 184 A C 2.237 179.898 177.584 0.129 0.000 1.186 184 A CA 1.680 53.772 52.037 0.092 0.000 0.620 184 A CB -0.979 18.062 19.000 0.068 0.000 0.822 184 A HN 0.530 nan 8.150 nan 0.000 0.443 185 L N -1.505 119.785 121.223 0.111 0.000 2.012 185 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 185 L C 2.332 179.396 176.870 0.323 0.000 1.073 185 L CA 2.021 56.970 54.840 0.181 0.000 0.748 185 L CB -0.743 41.402 42.059 0.144 0.000 0.891 185 L HN 0.452 nan 8.230 nan 0.000 0.431 186 Y N -0.211 120.155 120.300 0.110 0.000 2.242 186 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 186 Y C 2.718 178.715 175.900 0.162 0.000 1.137 186 Y CA 1.389 59.560 58.100 0.118 0.000 1.181 186 Y CB -1.547 36.971 38.460 0.096 0.000 0.989 186 Y HN 0.240 nan 8.280 nan 0.000 0.527 187 T N 0.415 115.184 114.554 0.359 0.000 2.857 187 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 187 T C 2.196 177.005 174.700 0.182 0.000 1.048 187 T CA 0.974 63.276 62.100 0.336 0.000 1.139 187 T CB -0.408 68.631 68.868 0.285 0.000 0.874 187 T HN 0.188 nan 8.240 nan 0.000 0.455 188 L N 0.605 121.930 121.223 0.170 0.000 2.131 188 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 188 L C 3.031 180.017 176.870 0.193 0.000 1.087 188 L CA 0.882 55.809 54.840 0.145 0.000 0.767 188 L CB -0.619 41.571 42.059 0.218 0.000 0.917 188 L HN 0.211 nan 8.230 nan 0.000 0.441 189 A N 0.357 123.306 122.820 0.214 0.000 1.883 189 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 189 A C 2.548 180.217 177.584 0.142 0.000 1.186 189 A CA 1.875 54.028 52.037 0.193 0.000 0.624 189 A CB -0.747 18.350 19.000 0.162 0.000 0.822 189 A HN 0.389 nan 8.150 nan 0.000 0.444 190 A N -0.243 122.654 122.820 0.129 0.000 1.883 190 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 190 A C 2.147 179.757 177.584 0.044 0.000 1.186 190 A CA 2.119 54.222 52.037 0.109 0.000 0.624 190 A CB -0.558 18.559 19.000 0.195 0.000 0.822 190 A HN 0.565 nan 8.150 nan 0.000 0.444 191 K N -1.618 118.753 120.400 -0.048 0.000 2.044 191 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 191 K C 1.296 177.706 176.600 -0.317 0.000 1.049 191 K CA 2.072 58.196 56.287 -0.271 0.000 0.927 191 K CB -0.309 31.866 32.500 -0.542 0.000 0.713 191 K HN 0.563 nan 8.250 nan 0.000 0.443 192 Y N -0.420 119.912 120.300 0.054 0.000 2.466 192 Y HA 0.242 4.792 4.550 0.000 0.000 0.272 192 Y C 1.075 177.000 175.900 0.042 0.000 1.169 192 Y CA 0.263 58.389 58.100 0.043 0.000 1.285 192 Y CB 0.580 39.066 38.460 0.044 0.000 1.078 192 Y HN 0.334 nan 8.280 nan 0.000 0.523 193 G N 1.010 109.894 108.800 0.140 0.000 2.246 193 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 193 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 193 G C -0.026 174.936 174.900 0.102 0.000 1.055 193 G CA 0.360 45.521 45.100 0.102 0.000 0.851 193 G HN 0.456 nan 8.290 nan 0.000 0.500 194 V N -3.736 116.249 119.914 0.118 0.000 3.181 194 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 194 V C 0.040 176.180 176.094 0.076 0.000 1.173 194 V CA -1.624 60.735 62.300 0.098 0.000 1.052 194 V CB 1.821 33.712 31.823 0.115 0.000 1.123 194 V HN 0.268 nan 8.190 nan 0.000 0.454 195 N N 0.663 119.399 118.700 0.060 0.000 2.408 195 N HA 0.782 5.522 4.740 -0.000 0.000 0.280 195 N C -0.637 174.897 175.510 0.039 0.000 1.002 195 N CA -0.228 52.841 53.050 0.032 0.000 0.907 195 N CB 1.863 40.364 38.487 0.024 0.000 1.161 195 N HN 1.175 nan 8.380 nan 0.000 0.488 196 A N 1.899 124.721 122.820 0.003 0.000 2.498 196 A HA 0.832 5.151 4.320 -0.000 0.000 0.298 196 A C -1.607 175.977 177.584 -0.000 0.000 1.075 196 A CA -0.493 51.579 52.037 0.058 0.000 0.714 196 A CB 1.399 20.504 19.000 0.176 0.000 1.299 196 A HN 0.550 nan 8.150 nan 0.000 0.407 197 L N 0.366 121.708 121.223 0.198 0.000 2.505 197 L HA 0.687 5.027 4.340 -0.000 0.000 0.259 197 L C -0.807 176.274 176.870 0.352 0.000 0.952 197 L CA 0.207 55.213 54.840 0.276 0.000 0.840 197 L CB 2.409 44.532 42.059 0.108 0.000 1.358 197 L HN 0.582 nan 8.230 nan 0.000 0.409 198 S N 2.263 118.189 115.700 0.377 0.000 2.449 198 S HA 0.807 5.277 4.470 -0.000 0.000 0.310 198 S C -1.093 173.579 174.600 0.121 0.000 1.096 198 S CA -0.478 57.810 58.200 0.148 0.000 1.095 198 S CB 1.458 64.640 63.200 -0.030 0.000 1.007 198 S HN 0.388 nan 8.310 nan 0.000 0.474 199 V N 5.516 125.479 119.914 0.083 0.000 2.407 199 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 199 V C -1.042 175.087 176.094 0.059 0.000 1.018 199 V CA -0.756 61.587 62.300 0.072 0.000 0.842 199 V CB 1.190 33.050 31.823 0.061 0.000 0.996 199 V HN 0.590 nan 8.190 nan 0.000 0.426 200 L N 3.826 125.079 121.223 0.051 0.000 2.362 200 L HA 0.709 5.049 4.340 -0.000 0.000 0.271 200 L C 0.290 177.182 176.870 0.036 0.000 1.002 200 L CA -0.180 54.680 54.840 0.033 0.000 0.818 200 L CB 2.165 44.231 42.059 0.012 0.000 1.298 200 L HN 0.609 nan 8.230 nan 0.000 0.420 201 T N 0.978 115.548 114.554 0.026 0.000 2.867 201 T HA 0.523 4.872 4.350 -0.000 0.000 0.282 201 T C 0.164 174.868 174.700 0.007 0.000 1.000 201 T CA -0.571 61.545 62.100 0.026 0.000 1.042 201 T CB 1.987 70.872 68.868 0.028 0.000 0.973 201 T HN 0.223 nan 8.240 nan 0.000 0.465 202 V N 3.807 123.732 119.914 0.018 0.000 2.403 202 V HA 0.080 4.200 4.120 -0.000 0.000 0.265 202 V C 1.524 177.621 176.094 0.004 0.000 1.034 202 V CA 0.187 62.490 62.300 0.006 0.000 1.036 202 V CB 0.075 31.913 31.823 0.024 0.000 1.032 202 V HN 1.168 nan 8.190 nan 0.000 0.478 203 S N 2.912 118.602 115.700 -0.017 0.000 2.470 203 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 203 S C 0.317 174.912 174.600 -0.007 0.000 1.024 203 S CA 0.302 58.492 58.200 -0.018 0.000 0.931 203 S CB -0.078 63.101 63.200 -0.035 0.000 0.791 203 S HN 0.921 nan 8.310 nan 0.000 0.513 204 D N -1.353 119.037 120.400 -0.017 0.000 2.622 204 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 204 D C -1.346 174.946 176.300 -0.013 0.000 1.246 204 D CA -0.742 53.256 54.000 -0.003 0.000 0.795 204 D CB 0.427 41.214 40.800 -0.022 0.000 1.369 204 D HN 0.057 nan 8.370 nan 0.000 0.425 205 H N 1.000 120.044 119.070 -0.043 0.000 2.541 205 H HA 0.357 4.913 4.556 -0.000 0.000 0.316 205 H C 0.552 175.813 175.328 -0.111 0.000 1.043 205 H CA -0.516 55.506 56.048 -0.044 0.000 1.232 205 H CB 1.462 31.231 29.762 0.010 0.000 1.406 205 H HN 0.547 nan 8.280 nan 0.000 0.469 206 I N 4.045 124.490 120.570 -0.209 0.000 2.614 206 I HA -0.251 3.918 4.170 -0.000 0.000 0.258 206 I C 0.924 176.770 176.117 -0.452 0.000 1.189 206 I CA 1.129 62.175 61.300 -0.424 0.000 1.462 206 I CB -0.000 37.568 38.000 -0.721 0.000 1.092 206 I HN 0.423 nan 8.210 nan 0.000 0.442 207 F N -0.947 119.180 119.950 0.295 0.000 2.557 207 F HA -0.008 4.519 4.527 0.000 0.000 0.278 207 F C 2.675 178.524 175.800 0.082 0.000 1.051 207 F CA 0.948 59.057 58.000 0.182 0.000 1.357 207 F CB -0.931 38.180 39.000 0.186 0.000 1.104 207 F HN -0.039 nan 8.300 nan 0.000 0.654 208 T N -2.799 111.844 114.554 0.149 0.000 3.055 208 T HA 0.288 4.638 4.350 -0.000 0.000 0.265 208 T C 1.966 176.670 174.700 0.006 0.000 1.111 208 T CA 0.943 63.000 62.100 -0.072 0.000 1.118 208 T CB -0.283 68.382 68.868 -0.338 0.000 0.909 208 T HN 0.502 nan 8.240 nan 0.000 0.501 209 G N 0.935 109.772 108.800 0.062 0.000 2.205 209 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 209 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 209 G C -0.041 174.882 174.900 0.038 0.000 0.980 209 G CA 0.105 45.228 45.100 0.038 0.000 0.632 209 G HN 0.604 nan 8.290 nan 0.000 0.533 210 E N 1.777 122.006 120.200 0.047 0.000 2.452 210 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 210 E C 0.853 177.485 176.600 0.054 0.000 0.987 210 E CA 1.183 57.611 56.400 0.047 0.000 0.926 210 E CB 0.488 30.217 29.700 0.048 0.000 0.934 210 E HN 0.873 nan 8.360 nan 0.000 0.452 211 E N 0.660 120.880 120.200 0.034 0.000 2.456 211 E HA 0.682 5.032 4.350 -0.000 0.000 0.276 211 E C -0.789 175.823 176.600 0.020 0.000 0.981 211 E CA -0.949 55.465 56.400 0.024 0.000 0.814 211 E CB 1.928 31.637 29.700 0.016 0.000 1.382 211 E HN 0.226 nan 8.360 nan 0.000 0.459 212 T N -0.323 114.238 114.554 0.012 0.000 2.868 212 T HA 0.407 4.757 4.350 -0.000 0.000 0.306 212 T C -1.118 173.580 174.700 -0.004 0.000 1.224 212 T CA -0.380 61.724 62.100 0.007 0.000 1.012 212 T CB 2.095 70.969 68.868 0.010 0.000 1.221 212 T HN 0.473 nan 8.240 nan 0.000 0.499 213 T N 1.078 115.628 114.554 -0.007 0.000 2.934 213 T HA 0.357 4.707 4.350 -0.000 0.000 0.283 213 T C 1.599 176.279 174.700 -0.034 0.000 1.005 213 T CA 0.068 62.158 62.100 -0.017 0.000 1.041 213 T CB 1.287 70.150 68.868 -0.010 0.000 1.042 213 T HN 0.702 nan 8.240 nan 0.000 0.505 214 S N 1.280 116.949 115.700 -0.052 0.000 2.387 214 S HA -0.084 4.385 4.470 -0.000 0.000 0.226 214 S C 1.617 176.182 174.600 -0.059 0.000 1.026 214 S CA 0.981 59.131 58.200 -0.083 0.000 0.972 214 S CB -0.302 62.826 63.200 -0.120 0.000 0.814 214 S HN 0.665 nan 8.310 nan 0.000 0.477 215 E N 1.126 121.303 120.200 -0.038 0.000 2.097 215 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 215 E C 2.052 178.653 176.600 0.001 0.000 1.000 215 E CA 1.484 57.875 56.400 -0.015 0.000 0.804 215 E CB -0.342 29.352 29.700 -0.009 0.000 0.740 215 E HN 0.831 nan 8.360 nan 0.000 0.454 216 E N 0.564 120.763 120.200 -0.002 0.000 2.153 216 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 216 E C 1.794 178.402 176.600 0.013 0.000 0.988 216 E CA 0.725 57.129 56.400 0.008 0.000 0.811 216 E CB 0.133 29.837 29.700 0.006 0.000 0.746 216 E HN 0.093 nan 8.360 nan 0.000 0.466 217 R N -0.184 120.318 120.500 0.004 0.000 2.297 217 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 217 R C 2.215 178.562 176.300 0.079 0.000 0.943 217 R CA -0.011 56.101 56.100 0.019 0.000 1.038 217 R CB 0.124 30.410 30.300 -0.025 0.000 0.957 217 R HN 0.168 nan 8.270 nan 0.000 0.484 218 Q N 0.462 120.310 119.800 0.079 0.000 2.061 218 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 218 Q C 2.095 178.193 176.000 0.162 0.000 0.984 218 Q CA 2.523 58.415 55.803 0.148 0.000 0.846 218 Q CB -0.208 28.583 28.738 0.087 0.000 0.902 218 Q HN 0.454 nan 8.270 nan 0.000 0.421 219 T N -2.218 112.394 114.554 0.097 0.000 2.746 219 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 219 T C 1.953 176.694 174.700 0.068 0.000 1.039 219 T CA 1.795 63.939 62.100 0.072 0.000 1.142 219 T CB -0.615 68.275 68.868 0.037 0.000 0.866 219 T HN 0.138 nan 8.240 nan 0.000 0.444 220 T N 1.472 116.066 114.554 0.068 0.000 2.668 220 T HA 0.036 4.386 4.350 -0.000 0.000 0.262 220 T C 1.377 176.151 174.700 0.122 0.000 1.045 220 T CA 1.298 63.432 62.100 0.057 0.000 1.152 220 T CB -0.795 68.095 68.868 0.036 0.000 0.864 220 T HN 0.465 nan 8.240 nan 0.000 0.419 221 F N 2.668 122.617 119.950 -0.002 0.000 2.087 221 F HA -0.286 4.241 4.527 -0.001 0.000 0.299 221 F C 2.245 178.068 175.800 0.038 0.000 1.100 221 F CA 1.283 59.285 58.000 0.003 0.000 1.226 221 F CB -0.209 38.785 39.000 -0.009 0.000 0.983 221 F HN 0.064 nan 8.300 nan 0.000 0.479 222 N N 0.682 119.337 118.700 -0.076 0.000 2.104 222 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 222 N C 1.680 177.177 175.510 -0.021 0.000 1.024 222 N CA 1.525 54.556 53.050 -0.031 0.000 0.853 222 N CB -0.518 38.090 38.487 0.202 0.000 1.008 222 N HN 0.448 nan 8.380 nan 0.000 0.424 223 E N 0.591 120.791 120.200 0.000 0.000 2.110 223 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 223 E C 2.016 178.577 176.600 -0.066 0.000 0.988 223 E CA 0.681 57.075 56.400 -0.010 0.000 0.804 223 E CB -0.218 29.480 29.700 -0.003 0.000 0.745 223 E HN 0.462 nan 8.360 nan 0.000 0.458 224 M N 0.233 119.788 119.600 -0.076 0.000 2.175 224 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 224 M C 2.473 178.656 176.300 -0.195 0.000 1.063 224 M CA 1.054 56.307 55.300 -0.079 0.000 1.119 224 M CB -0.430 32.181 32.600 0.018 0.000 1.377 224 M HN 0.128 nan 8.290 nan 0.000 0.415 225 I N -0.026 120.306 120.570 -0.397 0.000 2.315 225 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 225 I C 2.125 177.901 176.117 -0.569 0.000 1.117 225 I CA 1.872 62.811 61.300 -0.602 0.000 1.404 225 I CB -0.520 36.863 38.000 -1.028 0.000 1.071 225 I HN 0.327 nan 8.210 nan 0.000 0.419 226 E N 0.955 120.902 120.200 -0.423 0.000 2.110 226 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 226 E C 2.165 178.702 176.600 -0.105 0.000 0.988 226 E CA 1.676 57.964 56.400 -0.186 0.000 0.804 226 E CB -0.256 29.482 29.700 0.063 0.000 0.745 226 E HN 0.704 nan 8.360 nan 0.000 0.458 227 I N 0.821 121.331 120.570 -0.101 0.000 2.202 227 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 227 I C 2.548 178.620 176.117 -0.074 0.000 1.091 227 I CA 1.013 62.278 61.300 -0.058 0.000 1.368 227 I CB -0.288 37.684 38.000 -0.046 0.000 1.058 227 I HN 0.207 nan 8.210 nan 0.000 0.410 228 A N 0.842 123.591 122.820 -0.120 0.000 1.877 228 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 228 A C 2.303 179.806 177.584 -0.135 0.000 1.186 228 A CA 1.365 53.336 52.037 -0.110 0.000 0.620 228 A CB -0.860 18.065 19.000 -0.124 0.000 0.822 228 A HN 0.349 nan 8.150 nan 0.000 0.443 229 L N -0.487 120.586 121.223 -0.250 0.000 1.989 229 L HA -0.233 4.106 4.340 -0.000 0.000 0.211 229 L C 2.313 179.136 176.870 -0.079 0.000 1.071 229 L CA 1.731 56.375 54.840 -0.327 0.000 0.749 229 L CB -0.771 40.765 42.059 -0.871 0.000 0.890 229 L HN 0.338 nan 8.230 nan 0.000 0.431 230 D N 0.104 120.527 120.400 0.038 0.000 2.104 230 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 230 D C 2.181 178.514 176.300 0.056 0.000 0.994 230 D CA 1.656 55.735 54.000 0.132 0.000 0.830 230 D CB -0.110 40.756 40.800 0.111 0.000 0.959 230 D HN 0.347 nan 8.370 nan 0.000 0.452 231 A N 1.112 123.939 122.820 0.012 0.000 1.978 231 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 231 A C 1.558 179.146 177.584 0.007 0.000 1.170 231 A CA 1.465 53.503 52.037 0.002 0.000 0.636 231 A CB -0.581 18.412 19.000 -0.013 0.000 0.810 231 A HN 0.287 nan 8.150 nan 0.000 0.448 232 A N 0.000 122.822 122.820 0.003 0.000 2.254 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A CA 0.000 52.043 52.037 0.010 0.000 0.836 232 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486