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 3no4_1_B DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXL LHLSTWQEVE AYLQQSKGII FPIGSTEQHG PTGLIGTDAI DATA SEQUENCE CAEAIAAGVG DATGAIVGPT INVGXALHHT AFPGTISLRP STLIQVVRDY DATA SEQUENCE VTCLAKAGFS KFYFINGHGG NIATLKAAFS ETYAHLEDLQ IANAQQVQCQ DATA SEQUENCE VANWFXCGSV YKLAKELYGD QEGSHATPSE VALTQYVYPE AIKQAPLSPE DATA SEQUENCE VASGHRIYSA ADFRVRYPDG RXGSNPGLAT PEHGKQFYDL AVKELSNGYL DATA SEQUENCE EFVNAD 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.303 175.328 -0.041 0.000 0.993 -7 H CA 0.000 56.032 56.048 -0.028 0.000 1.023 -7 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 -6 E N 0.921 121.084 120.200 -0.062 0.000 2.413 -6 E HA 0.488 4.838 4.350 0.001 0.000 0.277 -6 E C -1.401 175.103 176.600 -0.160 0.000 0.958 -6 E CA -1.015 55.325 56.400 -0.100 0.000 0.779 -6 E CB 2.408 32.051 29.700 -0.094 0.000 1.278 -6 E HN 0.737 nan 8.360 nan 0.000 0.456 -5 N N 0.555 119.092 118.700 -0.273 0.000 2.472 -5 N HA 0.507 5.247 4.740 0.001 0.000 0.289 -5 N C -1.040 174.062 175.510 -0.680 0.000 1.156 -5 N CA -0.738 52.018 53.050 -0.489 0.000 0.940 -5 N CB 1.642 39.715 38.487 -0.690 0.000 1.200 -5 N HN 0.286 nan 8.380 nan 0.000 0.511 -4 L N 2.467 123.230 121.223 -0.768 0.000 2.343 -4 L HA 0.448 4.788 4.340 0.001 0.000 0.278 -4 L C -1.500 174.759 176.870 -1.018 0.000 0.996 -4 L CA -0.706 53.672 54.840 -0.770 0.000 0.831 -4 L CB 0.549 42.310 42.059 -0.498 0.000 1.232 -4 L HN 0.503 nan 8.230 nan 0.000 0.413 -3 Y N 2.826 122.741 120.300 -0.641 0.000 2.350 -3 Y HA 0.514 5.064 4.550 0.001 0.000 0.338 -3 Y C -0.460 175.095 175.900 -0.575 0.000 0.961 -3 Y CA -1.334 56.439 58.100 -0.546 0.000 1.100 -3 Y CB 1.394 39.715 38.460 -0.232 0.000 1.179 -3 Y HN 0.236 nan 8.280 nan 0.000 0.454 -2 F N 2.348 122.398 119.950 0.166 0.000 2.427 -2 F HA 0.387 4.914 4.527 0.001 0.000 0.346 -2 F C 1.211 177.058 175.800 0.079 0.000 1.120 -2 F CA -0.932 57.123 58.000 0.092 0.000 1.033 -2 F CB 1.435 40.470 39.000 0.058 0.000 1.126 -2 F HN 0.452 nan 8.300 nan 0.000 0.462 -1 Q N 2.160 122.087 119.800 0.213 0.000 2.049 -1 Q HA 0.088 4.428 4.340 0.001 0.000 0.198 -1 Q C 1.213 177.293 176.000 0.134 0.000 0.971 -1 Q CA 0.967 56.853 55.803 0.139 0.000 0.833 -1 Q CB -0.242 28.561 28.738 0.108 0.000 0.896 -1 Q HN 0.856 nan 8.270 nan 0.000 0.434 3 L N 2.374 123.534 121.223 -0.104 0.000 2.043 3 L HA -0.168 4.172 4.340 0.001 0.000 0.212 3 L C 2.144 179.069 176.870 0.092 0.000 1.075 3 L CA 2.244 57.059 54.840 -0.042 0.000 0.752 3 L CB -0.679 41.332 42.059 -0.080 0.000 0.891 3 L HN 0.648 nan 8.230 nan 0.000 0.432 4 H N -1.135 117.902 119.070 -0.055 0.000 2.456 4 H HA -0.045 4.511 4.556 0.001 0.000 0.296 4 H C 1.379 176.694 175.328 -0.022 0.000 1.079 4 H CA 1.084 57.117 56.048 -0.026 0.000 1.322 4 H CB 0.114 29.865 29.762 -0.019 0.000 1.388 4 H HN 0.341 nan 8.280 nan 0.000 0.538 5 L N 0.609 121.879 121.223 0.078 0.000 2.741 5 L HA 0.157 4.497 4.340 0.001 0.000 0.237 5 L C 0.048 176.924 176.870 0.009 0.000 1.178 5 L CA -0.159 54.697 54.840 0.025 0.000 0.973 5 L CB 0.476 42.539 42.059 0.006 0.000 1.255 5 L HN -0.026 nan 8.230 nan 0.000 0.498 6 S N -0.420 115.288 115.700 0.013 0.000 2.607 6 S HA 0.545 5.016 4.470 0.001 0.000 0.303 6 S C 0.241 174.853 174.600 0.020 0.000 1.086 6 S CA -0.610 57.594 58.200 0.007 0.000 0.995 6 S CB 2.181 65.380 63.200 -0.001 0.000 1.084 6 S HN 0.290 nan 8.310 nan 0.000 0.507 7 T N -0.501 114.054 114.554 0.001 0.000 2.927 7 T HA 0.301 4.651 4.350 0.001 0.000 0.281 7 T C 1.506 176.242 174.700 0.059 0.000 0.998 7 T CA -0.936 61.163 62.100 -0.002 0.000 1.019 7 T CB 0.550 69.351 68.868 -0.113 0.000 1.061 7 T HN 0.897 nan 8.240 nan 0.000 0.518 8 W N 1.277 122.594 121.300 0.028 0.000 2.350 8 W HA -0.182 4.479 4.660 0.001 0.000 0.289 8 W C 1.290 177.837 176.519 0.046 0.000 1.215 8 W CA 1.099 58.470 57.345 0.043 0.000 1.236 8 W CB -0.824 28.660 29.460 0.039 0.000 1.130 8 W HN 0.730 nan 8.180 nan 0.000 0.541 9 Q N 0.912 120.368 119.800 -0.573 0.000 2.172 9 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 9 Q C 2.131 178.020 176.000 -0.185 0.000 0.964 9 Q CA 1.850 57.304 55.803 -0.582 0.000 0.855 9 Q CB -0.257 27.998 28.738 -0.804 0.000 0.918 9 Q HN 0.474 nan 8.270 nan 0.000 0.444 10 E N 0.040 120.174 120.200 -0.110 0.000 2.106 10 E HA -0.137 4.214 4.350 0.001 0.000 0.192 10 E C 2.059 178.702 176.600 0.072 0.000 0.984 10 E CA 1.134 57.526 56.400 -0.013 0.000 0.806 10 E CB 0.118 29.811 29.700 -0.012 0.000 0.750 10 E HN 0.110 nan 8.360 nan 0.000 0.458 11 V N 1.314 121.292 119.914 0.107 0.000 2.343 11 V HA -0.272 3.849 4.120 0.001 0.000 0.247 11 V C 2.327 178.536 176.094 0.192 0.000 1.051 11 V CA 2.056 64.466 62.300 0.183 0.000 1.036 11 V CB -0.481 31.488 31.823 0.243 0.000 0.654 11 V HN 0.269 nan 8.190 nan 0.000 0.451 12 E N 0.384 120.689 120.200 0.175 0.000 2.058 12 E HA -0.256 4.095 4.350 0.001 0.000 0.194 12 E C 2.248 178.892 176.600 0.073 0.000 0.997 12 E CA 1.563 58.046 56.400 0.139 0.000 0.801 12 E CB -0.313 29.499 29.700 0.186 0.000 0.746 12 E HN 0.555 nan 8.360 nan 0.000 0.450 13 A N 0.258 123.112 122.820 0.056 0.000 1.883 13 A HA -0.237 4.084 4.320 0.001 0.000 0.217 13 A C 2.106 179.720 177.584 0.050 0.000 1.186 13 A CA 1.717 53.773 52.037 0.032 0.000 0.624 13 A CB -1.132 17.878 19.000 0.016 0.000 0.822 13 A HN 0.618 nan 8.150 nan 0.000 0.444 14 Y N 0.543 120.827 120.300 -0.028 0.000 2.128 14 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 14 Y C 1.902 177.747 175.900 -0.092 0.000 1.154 14 Y CA 2.033 60.112 58.100 -0.034 0.000 1.149 14 Y CB -0.365 38.100 38.460 0.009 0.000 0.976 14 Y HN 0.214 nan 8.280 nan 0.000 0.505 15 L N 0.234 121.451 121.223 -0.011 0.000 2.265 15 L HA -0.259 4.082 4.340 0.001 0.000 0.215 15 L C 2.313 179.065 176.870 -0.198 0.000 1.117 15 L CA 1.318 56.034 54.840 -0.206 0.000 0.782 15 L CB -0.534 41.390 42.059 -0.224 0.000 0.914 15 L HN 0.373 nan 8.230 nan 0.000 0.441 16 Q N -0.234 119.483 119.800 -0.137 0.000 2.224 16 Q HA -0.235 4.105 4.340 0.001 0.000 0.203 16 Q C 2.089 177.994 176.000 -0.160 0.000 0.970 16 Q CA 1.544 57.276 55.803 -0.118 0.000 0.865 16 Q CB 0.042 28.738 28.738 -0.071 0.000 0.922 16 Q HN 0.694 nan 8.270 nan 0.000 0.445 17 Q N -1.472 118.184 119.800 -0.239 0.000 2.396 17 Q HA 0.194 4.535 4.340 0.001 0.000 0.220 17 Q C 0.477 176.277 176.000 -0.334 0.000 0.900 17 Q CA 0.227 55.874 55.803 -0.260 0.000 0.925 17 Q CB 0.842 29.427 28.738 -0.255 0.000 1.065 17 Q HN -0.024 nan 8.270 nan 0.000 0.535 18 S N -0.979 114.426 115.700 -0.493 0.000 2.537 18 S HA 0.428 4.899 4.470 0.001 0.000 0.270 18 S C -1.067 173.303 174.600 -0.383 0.000 1.142 18 S CA -0.812 57.106 58.200 -0.469 0.000 0.870 18 S CB 1.401 64.217 63.200 -0.640 0.000 1.112 18 S HN 0.144 nan 8.310 nan 0.000 0.466 19 K N 1.797 122.071 120.400 -0.210 0.000 2.414 19 K HA 0.287 4.607 4.320 0.001 0.000 0.204 19 K C 0.694 177.329 176.600 0.059 0.000 1.026 19 K CA 0.015 56.214 56.287 -0.146 0.000 1.108 19 K CB 0.544 32.961 32.500 -0.138 0.000 0.855 19 K HN 0.614 nan 8.250 nan 0.000 0.517 20 G N 1.000 109.904 108.800 0.173 0.000 2.400 20 G HA2 0.619 4.580 3.960 0.001 0.000 0.301 20 G HA3 0.619 4.580 3.960 0.001 0.000 0.301 20 G C -0.825 174.344 174.900 0.447 0.000 1.154 20 G CA -0.395 44.868 45.100 0.273 0.000 0.852 20 G HN 0.187 nan 8.290 nan 0.000 0.511 21 I N 0.739 121.425 120.570 0.194 0.000 2.752 21 I HA 0.525 4.696 4.170 0.001 0.000 0.295 21 I C -1.187 174.888 176.117 -0.069 0.000 1.219 21 I CA -1.193 60.056 61.300 -0.084 0.000 1.030 21 I CB 2.164 39.838 38.000 -0.543 0.000 1.259 21 I HN 0.341 nan 8.210 nan 0.000 0.423 22 I N 6.507 126.930 120.570 -0.246 0.000 2.377 22 I HA 0.365 4.535 4.170 0.001 0.000 0.293 22 I C -1.263 174.565 176.117 -0.483 0.000 0.987 22 I CA -0.480 60.717 61.300 -0.171 0.000 1.185 22 I CB 1.513 39.427 38.000 -0.143 0.000 1.341 22 I HN 0.350 nan 8.210 nan 0.000 0.455 23 F N 6.922 126.754 119.950 -0.196 0.000 2.426 23 F HA 0.417 4.944 4.527 0.001 0.000 0.348 23 F C -2.170 173.628 175.800 -0.004 0.000 1.124 23 F CA -2.511 55.401 58.000 -0.147 0.000 1.008 23 F CB 1.362 40.181 39.000 -0.303 0.000 1.139 23 F HN 0.191 nan 8.300 nan 0.000 0.452 24 P HA 0.275 nan 4.420 nan 0.000 0.276 24 P C -0.713 176.749 177.300 0.271 0.000 1.235 24 P CA -0.026 63.192 63.100 0.196 0.000 0.772 24 P CB 1.506 33.273 31.700 0.113 0.000 0.871 25 I N 2.126 122.863 120.570 0.279 0.000 2.499 25 I HA 0.689 4.860 4.170 0.001 0.000 0.288 25 I C -0.093 176.158 176.117 0.224 0.000 1.048 25 I CA -0.361 61.090 61.300 0.252 0.000 1.062 25 I CB 1.831 39.998 38.000 0.279 0.000 1.238 25 I HN 0.501 nan 8.210 nan 0.000 0.426 26 G N 3.808 112.715 108.800 0.178 0.000 3.291 26 G HA2 0.681 4.641 3.960 0.001 0.000 0.173 26 G HA3 0.681 4.641 3.960 0.001 0.000 0.173 26 G C -1.252 173.717 174.900 0.115 0.000 1.099 26 G CA -0.297 44.907 45.100 0.175 0.000 0.794 26 G HN 0.621 nan 8.290 nan 0.000 0.651 27 S N -2.286 113.428 115.700 0.023 0.000 2.578 27 S HA 0.573 5.043 4.470 0.001 0.000 0.272 27 S C -1.686 172.859 174.600 -0.091 0.000 1.145 27 S CA -0.365 57.777 58.200 -0.097 0.000 0.835 27 S CB 1.491 64.445 63.200 -0.410 0.000 1.104 27 S HN 0.639 nan 8.310 nan 0.000 0.458 28 T N 3.275 117.768 114.554 -0.101 0.000 2.963 28 T HA 0.555 4.905 4.350 0.001 0.000 0.343 28 T C -0.972 173.665 174.700 -0.105 0.000 1.146 28 T CA -0.547 61.508 62.100 -0.074 0.000 1.016 28 T CB 0.194 69.037 68.868 -0.042 0.000 1.046 28 T HN 0.640 nan 8.240 nan 0.000 0.496 29 E N 1.635 121.768 120.200 -0.111 0.000 2.392 29 E HA 0.439 4.790 4.350 0.001 0.000 0.279 29 E C -0.940 175.609 176.600 -0.086 0.000 0.964 29 E CA -1.419 54.870 56.400 -0.185 0.000 0.777 29 E CB 1.097 30.496 29.700 -0.501 0.000 1.249 29 E HN 0.325 nan 8.360 nan 0.000 0.449 30 Q N 0.905 120.623 119.800 -0.136 0.000 2.326 30 Q HA 0.019 4.359 4.340 0.001 0.000 0.314 30 Q C -0.926 175.004 176.000 -0.118 0.000 1.091 30 Q CA 0.970 56.703 55.803 -0.116 0.000 0.974 30 Q CB 0.130 28.720 28.738 -0.248 0.000 1.220 30 Q HN 0.658 nan 8.270 nan 0.000 0.398 31 H N 1.825 120.817 119.070 -0.130 0.000 2.674 31 H HA 0.476 5.032 4.556 0.001 0.000 0.235 31 H C 0.241 175.484 175.328 -0.141 0.000 1.330 31 H CA 0.467 56.413 56.048 -0.170 0.000 1.052 31 H CB 0.614 30.240 29.762 -0.227 0.000 1.954 31 H HN 1.118 nan 8.280 nan 0.000 0.566 32 G N 0.845 109.593 108.800 -0.087 0.000 2.796 32 G HA2 -0.258 3.703 3.960 0.001 0.000 0.226 32 G HA3 -0.258 3.703 3.960 0.001 0.000 0.226 32 G C -1.610 173.277 174.900 -0.021 0.000 1.381 32 G CA -0.515 44.546 45.100 -0.064 0.000 0.867 32 G HN 0.284 nan 8.290 nan 0.000 0.552 33 P HA 0.009 nan 4.420 nan 0.000 0.220 33 P C 1.822 179.128 177.300 0.010 0.000 1.148 33 P CA 2.812 65.922 63.100 0.017 0.000 0.803 33 P CB -0.006 31.707 31.700 0.023 0.000 0.782 34 T N -5.693 108.861 114.554 0.000 0.000 3.044 34 T HA 0.334 4.685 4.350 0.001 0.000 0.260 34 T C 0.916 175.613 174.700 -0.006 0.000 1.019 34 T CA -0.233 61.866 62.100 -0.002 0.000 0.921 34 T CB -0.234 68.631 68.868 -0.005 0.000 1.053 34 T HN -0.016 nan 8.240 nan 0.000 0.533 35 G N 1.524 110.323 108.800 -0.001 0.000 2.389 35 G HA2 0.622 4.583 3.960 0.001 0.000 0.317 35 G HA3 0.622 4.583 3.960 0.001 0.000 0.317 35 G C -0.419 174.473 174.900 -0.014 0.000 1.137 35 G CA -0.945 44.154 45.100 -0.001 0.000 0.870 35 G HN 0.469 nan 8.290 nan 0.000 0.496 36 L N 2.024 123.207 121.223 -0.068 0.000 2.416 36 L HA 0.151 4.492 4.340 0.001 0.000 0.272 36 L C 1.575 178.380 176.870 -0.108 0.000 1.161 36 L CA -0.462 54.331 54.840 -0.079 0.000 0.845 36 L CB 1.118 43.130 42.059 -0.078 0.000 1.119 36 L HN 0.537 nan 8.230 nan 0.000 0.464 37 I N 2.167 122.706 120.570 -0.052 0.000 2.335 37 I HA -0.198 3.972 4.170 0.001 0.000 0.251 37 I C 2.170 178.244 176.117 -0.072 0.000 1.129 37 I CA 1.613 62.896 61.300 -0.027 0.000 1.402 37 I CB -0.181 37.809 38.000 -0.017 0.000 1.069 37 I HN 0.890 nan 8.210 nan 0.000 0.424 38 G N -0.620 108.126 108.800 -0.091 0.000 2.920 38 G HA2 -0.094 3.867 3.960 0.001 0.000 0.208 38 G HA3 -0.094 3.867 3.960 0.001 0.000 0.208 38 G C 1.431 176.260 174.900 -0.118 0.000 1.159 38 G CA 0.513 45.564 45.100 -0.082 0.000 0.784 38 G HN 0.227 nan 8.290 nan 0.000 0.535 39 T N 1.440 115.832 114.554 -0.270 0.000 2.624 39 T HA -0.215 4.136 4.350 0.001 0.000 0.266 39 T C 1.936 176.552 174.700 -0.141 0.000 1.050 39 T CA 1.951 63.856 62.100 -0.326 0.000 1.163 39 T CB -0.227 68.129 68.868 -0.853 0.000 0.861 39 T HN 0.277 nan 8.240 nan 0.000 0.443 40 D N 0.846 121.178 120.400 -0.113 0.000 2.144 40 D HA 0.051 4.692 4.640 0.001 0.000 0.200 40 D C 2.327 178.706 176.300 0.132 0.000 0.978 40 D CA 1.167 55.231 54.000 0.107 0.000 0.833 40 D CB -0.551 40.338 40.800 0.149 0.000 0.961 40 D HN 0.456 nan 8.370 nan 0.000 0.470 41 A N 0.559 123.418 122.820 0.066 0.000 1.930 41 A HA -0.085 4.235 4.320 0.001 0.000 0.217 41 A C 2.335 179.962 177.584 0.071 0.000 1.175 41 A CA 0.700 52.784 52.037 0.078 0.000 0.627 41 A CB -0.601 18.430 19.000 0.051 0.000 0.815 41 A HN 0.161 nan 8.150 nan 0.000 0.443 42 I N -0.627 119.977 120.570 0.056 0.000 2.163 42 I HA -0.318 3.852 4.170 0.001 0.000 0.240 42 I C 2.546 178.667 176.117 0.006 0.000 1.081 42 I CA 1.199 62.542 61.300 0.071 0.000 1.353 42 I CB -0.519 37.554 38.000 0.122 0.000 1.054 42 I HN 0.376 nan 8.210 nan 0.000 0.407 43 C N 0.744 120.036 119.300 -0.014 0.000 2.413 43 C HA -0.179 4.282 4.460 0.001 0.000 0.277 43 C C 3.210 178.118 174.990 -0.137 0.000 1.228 43 C CA 0.941 59.867 59.018 -0.152 0.000 1.731 43 C CB -1.344 26.324 27.740 -0.121 0.000 2.042 43 C HN 0.616 nan 8.230 nan 0.000 0.468 44 A N 0.368 123.218 122.820 0.050 0.000 1.873 44 A HA -0.290 4.031 4.320 0.001 0.000 0.218 44 A C 2.121 179.739 177.584 0.057 0.000 1.193 44 A CA 2.239 54.342 52.037 0.109 0.000 0.629 44 A CB -0.832 18.287 19.000 0.199 0.000 0.826 44 A HN 0.746 nan 8.150 nan 0.000 0.447 45 E N -0.318 119.912 120.200 0.050 0.000 2.051 45 E HA -0.108 4.242 4.350 0.001 0.000 0.192 45 E C 2.126 178.733 176.600 0.012 0.000 0.991 45 E CA 1.148 57.567 56.400 0.031 0.000 0.799 45 E CB -0.292 29.430 29.700 0.036 0.000 0.748 45 E HN 0.524 nan 8.360 nan 0.000 0.449 46 A N 1.019 123.843 122.820 0.007 0.000 1.873 46 A HA -0.134 4.186 4.320 0.001 0.000 0.215 46 A C 2.190 179.861 177.584 0.144 0.000 1.186 46 A CA 1.354 53.424 52.037 0.055 0.000 0.616 46 A CB -0.616 18.396 19.000 0.021 0.000 0.823 46 A HN 0.343 nan 8.150 nan 0.000 0.442 47 I N -0.185 120.398 120.570 0.022 0.000 2.179 47 I HA -0.279 3.891 4.170 0.001 0.000 0.242 47 I C 2.983 179.079 176.117 -0.035 0.000 1.088 47 I CA 1.084 62.329 61.300 -0.090 0.000 1.357 47 I CB -0.375 37.526 38.000 -0.165 0.000 1.051 47 I HN 0.354 nan 8.210 nan 0.000 0.409 48 A N 0.784 123.606 122.820 0.003 0.000 1.908 48 A HA -0.192 4.129 4.320 0.001 0.000 0.218 48 A C 2.545 180.109 177.584 -0.033 0.000 1.181 48 A CA 1.953 53.990 52.037 -0.000 0.000 0.627 48 A CB -0.844 18.161 19.000 0.009 0.000 0.818 48 A HN 0.447 nan 8.150 nan 0.000 0.445 49 A N -0.468 122.342 122.820 -0.017 0.000 1.877 49 A HA 0.111 4.431 4.320 0.001 0.000 0.216 49 A C 2.452 180.045 177.584 0.015 0.000 1.186 49 A CA 1.978 54.000 52.037 -0.026 0.000 0.620 49 A CB -1.463 17.518 19.000 -0.031 0.000 0.822 49 A HN 0.764 nan 8.150 nan 0.000 0.443 50 G N -0.587 108.255 108.800 0.069 0.000 2.440 50 G HA2 -0.132 3.829 3.960 0.001 0.000 0.218 50 G HA3 -0.132 3.829 3.960 0.001 0.000 0.218 50 G C 1.513 176.424 174.900 0.017 0.000 1.154 50 G CA 1.334 46.485 45.100 0.085 0.000 0.767 50 G HN 0.331 nan 8.290 nan 0.000 0.552 51 V N 1.561 121.458 119.914 -0.028 0.000 2.307 51 V HA -0.051 4.069 4.120 0.001 0.000 0.245 51 V C 3.183 179.233 176.094 -0.073 0.000 1.045 51 V CA 1.969 64.246 62.300 -0.038 0.000 1.024 51 V CB -1.180 30.627 31.823 -0.027 0.000 0.651 51 V HN 0.434 nan 8.190 nan 0.000 0.449 52 G N 0.090 108.826 108.800 -0.107 0.000 2.529 52 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 52 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 52 G C 1.210 176.111 174.900 0.002 0.000 1.177 52 G CA 1.292 46.328 45.100 -0.107 0.000 0.773 52 G HN 0.512 nan 8.290 nan 0.000 0.573 53 D N 0.720 121.157 120.400 0.062 0.000 2.221 53 D HA 0.003 4.644 4.640 0.001 0.000 0.204 53 D C 2.567 178.962 176.300 0.157 0.000 0.982 53 D CA 1.220 55.331 54.000 0.185 0.000 0.857 53 D CB -0.208 40.768 40.800 0.295 0.000 0.934 53 D HN 0.385 nan 8.370 nan 0.000 0.475 54 A N -0.215 122.662 122.820 0.096 0.000 2.115 54 A HA 0.049 4.370 4.320 0.001 0.000 0.211 54 A C 2.066 179.694 177.584 0.073 0.000 1.169 54 A CA 1.316 53.402 52.037 0.081 0.000 0.787 54 A CB 0.020 19.057 19.000 0.062 0.000 0.858 54 A HN 0.307 nan 8.150 nan 0.000 0.474 55 T N -6.205 108.387 114.554 0.064 0.000 2.969 55 T HA 0.433 4.784 4.350 0.001 0.000 0.250 55 T C 1.436 176.207 174.700 0.118 0.000 1.021 55 T CA 1.163 63.321 62.100 0.097 0.000 1.003 55 T CB 0.488 69.434 68.868 0.131 0.000 1.040 55 T HN 1.554 nan 8.240 nan 0.000 0.492 56 G N 1.662 110.519 108.800 0.096 0.000 2.176 56 G HA2 0.001 3.962 3.960 0.001 0.000 0.232 56 G HA3 0.001 3.962 3.960 0.001 0.000 0.232 56 G C 0.391 175.413 174.900 0.204 0.000 0.986 56 G CA -0.098 45.089 45.100 0.144 0.000 0.643 56 G HN 1.199 nan 8.290 nan 0.000 0.522 57 A N 0.250 123.108 122.820 0.063 0.000 2.531 57 A HA 0.542 4.863 4.320 0.001 0.000 0.236 57 A C 0.783 178.312 177.584 -0.092 0.000 1.062 57 A CA 0.342 52.369 52.037 -0.016 0.000 0.760 57 A CB 0.149 18.797 19.000 -0.587 0.000 0.995 57 A HN 0.857 nan 8.150 nan 0.000 0.501 58 I N 2.323 122.751 120.570 -0.236 0.000 2.533 58 I HA 0.102 4.273 4.170 0.001 0.000 0.284 58 I C -0.361 175.550 176.117 -0.343 0.000 1.109 58 I CA 0.170 61.221 61.300 -0.415 0.000 1.412 58 I CB 0.900 38.494 38.000 -0.676 0.000 1.396 58 I HN 0.291 nan 8.210 nan 0.000 0.543 59 V N 6.915 126.641 119.914 -0.314 0.000 2.370 59 V HA 0.410 4.531 4.120 0.001 0.000 0.283 59 V C 0.824 176.678 176.094 -0.400 0.000 1.023 59 V CA -0.579 61.517 62.300 -0.341 0.000 0.857 59 V CB 1.177 32.861 31.823 -0.231 0.000 0.985 59 V HN 0.898 nan 8.190 nan 0.000 0.443 60 G N 5.833 114.240 108.800 -0.654 0.000 2.616 60 G HA2 0.473 4.433 3.960 0.001 0.000 0.268 60 G HA3 0.473 4.433 3.960 0.001 0.000 0.268 60 G C -2.448 172.278 174.900 -0.291 0.000 1.213 60 G CA -1.053 43.669 45.100 -0.629 0.000 0.926 60 G HN 0.570 nan 8.290 nan 0.000 0.523 61 P HA 0.132 nan 4.420 nan 0.000 0.271 61 P C 0.029 177.395 177.300 0.110 0.000 1.218 61 P CA -0.043 62.939 63.100 -0.197 0.000 0.780 61 P CB 0.550 32.052 31.700 -0.330 0.000 0.901 62 T N 3.410 117.996 114.554 0.053 0.000 2.888 62 T HA 0.169 4.520 4.350 0.001 0.000 0.301 62 T C 0.780 175.588 174.700 0.179 0.000 1.001 62 T CA 0.127 62.306 62.100 0.131 0.000 1.147 62 T CB -0.317 68.597 68.868 0.075 0.000 0.931 62 T HN 0.224 nan 8.240 nan 0.000 0.541 63 I N 4.448 125.144 120.570 0.210 0.000 2.294 63 I HA 0.112 4.282 4.170 0.001 0.000 0.295 63 I C 1.271 177.452 176.117 0.107 0.000 1.098 63 I CA -0.389 60.999 61.300 0.148 0.000 1.277 63 I CB 0.330 38.378 38.000 0.080 0.000 1.434 63 I HN 0.618 nan 8.210 nan 0.000 0.498 64 N N 4.483 123.234 118.700 0.085 0.000 2.416 64 N HA 0.043 4.784 4.740 0.001 0.000 0.177 64 N C 0.114 175.644 175.510 0.033 0.000 1.036 64 N CA 0.713 53.798 53.050 0.058 0.000 0.901 64 N CB 0.756 39.272 38.487 0.048 0.000 0.976 64 N HN 0.277 nan 8.380 nan 0.000 0.444 65 V N 0.277 120.208 119.914 0.028 0.000 2.540 65 V HA 0.719 4.840 4.120 0.001 0.000 0.302 65 V C 0.427 176.525 176.094 0.007 0.000 1.035 65 V CA -0.799 61.505 62.300 0.007 0.000 0.873 65 V CB 1.579 33.404 31.823 0.004 0.000 0.992 65 V HN 0.136 nan 8.190 nan 0.000 0.428 69 L N 0.457 121.637 121.223 -0.072 0.000 2.079 69 L HA -0.197 4.144 4.340 0.001 0.000 0.210 69 L C 2.712 179.504 176.870 -0.129 0.000 1.081 69 L CA 1.806 56.612 54.840 -0.056 0.000 0.752 69 L CB -0.561 41.505 42.059 0.013 0.000 0.896 69 L HN 0.848 nan 8.230 nan 0.000 0.433 70 H N -2.049 116.876 119.070 -0.242 0.000 2.546 70 H HA -0.062 4.495 4.556 0.001 0.000 0.277 70 H C 1.176 176.076 175.328 -0.714 0.000 1.004 70 H CA 0.762 56.547 56.048 -0.438 0.000 1.231 70 H CB -0.472 28.967 29.762 -0.537 0.000 1.382 70 H HN 0.510 nan 8.280 nan 0.000 0.580 71 H N 1.383 120.064 119.070 -0.649 0.000 2.551 71 H HA 0.051 4.608 4.556 0.001 0.000 0.271 71 H C 1.470 176.773 175.328 -0.041 0.000 0.984 71 H CA 0.953 56.763 56.048 -0.396 0.000 1.164 71 H CB 0.335 29.785 29.762 -0.519 0.000 1.437 71 H HN 0.554 nan 8.280 nan 0.000 0.550 72 T N -2.262 112.302 114.554 0.017 0.000 3.118 72 T HA 0.111 4.461 4.350 0.001 0.000 0.260 72 T C 1.991 176.722 174.700 0.051 0.000 1.139 72 T CA 0.546 62.670 62.100 0.041 0.000 1.085 72 T CB -0.055 68.814 68.868 0.001 0.000 0.934 72 T HN 0.245 nan 8.240 nan 0.000 0.518 73 A N 0.321 123.169 122.820 0.046 0.000 2.206 73 A HA 0.430 4.750 4.320 0.001 0.000 0.211 73 A C 0.237 177.685 177.584 -0.226 0.000 1.158 73 A CA -0.156 51.821 52.037 -0.099 0.000 0.761 73 A CB -0.559 18.341 19.000 -0.165 0.000 0.801 73 A HN 0.535 nan 8.150 nan 0.000 0.473 74 F N 1.037 121.022 119.950 0.059 0.000 2.436 74 F HA 0.412 4.940 4.527 0.001 0.000 0.340 74 F C -2.014 173.804 175.800 0.031 0.000 1.113 74 F CA -2.835 55.201 58.000 0.060 0.000 1.022 74 F CB 1.283 40.336 39.000 0.089 0.000 1.128 74 F HN -0.028 nan 8.300 nan 0.000 0.466 75 P HA 0.218 nan 4.420 nan 0.000 0.271 75 P C 0.616 177.974 177.300 0.096 0.000 1.216 75 P CA 0.392 63.552 63.100 0.101 0.000 0.776 75 P CB 1.308 33.051 31.700 0.071 0.000 0.881 76 G N 1.514 110.349 108.800 0.058 0.000 2.213 76 G HA2 -0.195 3.765 3.960 0.001 0.000 0.236 76 G HA3 -0.195 3.765 3.960 0.001 0.000 0.236 76 G C 0.299 175.213 174.900 0.024 0.000 0.991 76 G CA 0.060 45.181 45.100 0.036 0.000 0.629 76 G HN 0.664 nan 8.290 nan 0.000 0.517 77 T N 1.806 116.382 114.554 0.038 0.000 2.916 77 T HA 0.528 4.878 4.350 0.001 0.000 0.303 77 T C 0.502 175.200 174.700 -0.003 0.000 1.025 77 T CA 0.582 62.686 62.100 0.007 0.000 1.142 77 T CB 0.964 69.852 68.868 0.033 0.000 0.947 77 T HN 0.397 nan 8.240 nan 0.000 0.544 78 I N 2.061 122.617 120.570 -0.023 0.000 2.498 78 I HA 0.538 4.709 4.170 0.001 0.000 0.290 78 I C 0.024 176.123 176.117 -0.030 0.000 1.032 78 I CA -0.715 60.574 61.300 -0.019 0.000 1.073 78 I CB 2.093 40.086 38.000 -0.012 0.000 1.251 78 I HN 0.500 nan 8.210 nan 0.000 0.426 79 S N 6.174 121.861 115.700 -0.022 0.000 2.541 79 S HA 0.674 5.144 4.470 0.001 0.000 0.280 79 S C -0.771 173.821 174.600 -0.014 0.000 1.112 79 S CA -0.632 57.555 58.200 -0.022 0.000 0.925 79 S CB 1.231 64.415 63.200 -0.027 0.000 1.067 79 S HN 0.477 nan 8.310 nan 0.000 0.479 80 L N 3.607 124.822 121.223 -0.014 0.000 2.418 80 L HA 0.508 4.848 4.340 0.001 0.000 0.265 80 L C 1.002 177.861 176.870 -0.019 0.000 1.143 80 L CA -0.810 54.018 54.840 -0.019 0.000 0.809 80 L CB 0.405 42.447 42.059 -0.029 0.000 1.124 80 L HN 0.629 nan 8.230 nan 0.000 0.456 81 R N 1.733 122.220 120.500 -0.023 0.000 2.694 81 R HA 0.052 4.392 4.340 0.001 0.000 0.268 81 R C -1.466 174.810 176.300 -0.040 0.000 1.061 81 R CA -1.208 54.877 56.100 -0.026 0.000 1.133 81 R CB 0.231 30.515 30.300 -0.026 0.000 1.020 81 R HN 0.361 nan 8.270 nan 0.000 0.475 82 P HA -0.237 nan 4.420 nan 0.000 0.216 82 P C 1.030 178.282 177.300 -0.080 0.000 1.150 82 P CA 1.657 64.717 63.100 -0.068 0.000 0.843 82 P CB 0.127 31.789 31.700 -0.063 0.000 0.787 83 S N -2.024 113.638 115.700 -0.064 0.000 2.383 83 S HA -0.126 4.345 4.470 0.001 0.000 0.227 83 S C 1.890 176.448 174.600 -0.069 0.000 1.026 83 S CA 1.830 59.991 58.200 -0.065 0.000 0.981 83 S CB -1.904 61.267 63.200 -0.049 0.000 0.818 83 S HN 0.121 nan 8.310 nan 0.000 0.472 84 T N 2.910 117.429 114.554 -0.059 0.000 2.708 84 T HA 0.043 4.393 4.350 0.001 0.000 0.266 84 T C 1.685 176.338 174.700 -0.078 0.000 1.037 84 T CA 1.316 63.382 62.100 -0.056 0.000 1.146 84 T CB -0.593 68.251 68.868 -0.039 0.000 0.865 84 T HN 0.273 nan 8.240 nan 0.000 0.435 85 L N 1.070 122.237 121.223 -0.093 0.000 2.083 85 L HA 0.087 4.427 4.340 0.001 0.000 0.209 85 L C 2.106 178.874 176.870 -0.170 0.000 1.083 85 L CA 1.299 56.059 54.840 -0.133 0.000 0.752 85 L CB -0.751 41.227 42.059 -0.135 0.000 0.899 85 L HN 0.272 nan 8.230 nan 0.000 0.433 86 I N -0.753 119.724 120.570 -0.156 0.000 2.163 86 I HA -0.328 3.843 4.170 0.001 0.000 0.243 86 I C 2.385 178.412 176.117 -0.149 0.000 1.085 86 I CA 1.108 62.308 61.300 -0.167 0.000 1.347 86 I CB -0.390 37.524 38.000 -0.144 0.000 1.044 86 I HN 0.357 nan 8.210 nan 0.000 0.408 87 Q N 0.069 119.797 119.800 -0.120 0.000 2.167 87 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 87 Q C 2.473 178.425 176.000 -0.079 0.000 0.970 87 Q CA 1.145 56.887 55.803 -0.103 0.000 0.855 87 Q CB -0.565 28.125 28.738 -0.080 0.000 0.911 87 Q HN 0.413 nan 8.270 nan 0.000 0.438 88 V N 0.287 120.146 119.914 -0.092 0.000 2.295 88 V HA -0.203 3.918 4.120 0.001 0.000 0.246 88 V C 2.451 178.450 176.094 -0.159 0.000 1.049 88 V CA 1.401 63.650 62.300 -0.085 0.000 1.024 88 V CB -0.648 31.086 31.823 -0.148 0.000 0.648 88 V HN 0.090 nan 8.190 nan 0.000 0.447 89 V N -0.140 119.622 119.914 -0.253 0.000 2.343 89 V HA -0.271 3.850 4.120 0.001 0.000 0.247 89 V C 2.578 178.606 176.094 -0.111 0.000 1.051 89 V CA 2.351 64.493 62.300 -0.263 0.000 1.036 89 V CB -0.792 30.850 31.823 -0.302 0.000 0.654 89 V HN 0.473 nan 8.190 nan 0.000 0.451 90 R N -0.052 120.387 120.500 -0.101 0.000 2.091 90 R HA -0.214 4.126 4.340 0.001 0.000 0.238 90 R C 2.065 178.376 176.300 0.018 0.000 1.136 90 R CA 2.219 58.281 56.100 -0.063 0.000 0.959 90 R CB -0.351 29.868 30.300 -0.135 0.000 0.856 90 R HN 0.521 nan 8.270 nan 0.000 0.437 91 D N -0.688 119.739 120.400 0.045 0.000 2.117 91 D HA -0.164 4.476 4.640 0.001 0.000 0.198 91 D C 1.758 178.167 176.300 0.182 0.000 0.982 91 D CA 1.198 55.265 54.000 0.112 0.000 0.828 91 D CB -0.392 40.480 40.800 0.120 0.000 0.967 91 D HN 0.229 nan 8.370 nan 0.000 0.464 92 Y N 0.962 121.237 120.300 -0.041 0.000 2.097 92 Y HA -0.159 4.392 4.550 0.001 0.000 0.282 92 Y C 2.605 178.495 175.900 -0.016 0.000 1.152 92 Y CA 0.481 58.551 58.100 -0.049 0.000 1.136 92 Y CB -0.898 37.440 38.460 -0.203 0.000 0.975 92 Y HN -0.159 nan 8.280 nan 0.000 0.498 93 V N -1.013 118.939 119.914 0.063 0.000 2.427 93 V HA -0.256 3.865 4.120 0.001 0.000 0.248 93 V C 2.150 178.254 176.094 0.015 0.000 1.051 93 V CA 2.207 64.390 62.300 -0.195 0.000 1.048 93 V CB -1.089 30.464 31.823 -0.450 0.000 0.666 93 V HN 0.438 nan 8.190 nan 0.000 0.456 94 T N -0.901 113.711 114.554 0.096 0.000 2.708 94 T HA -0.224 4.126 4.350 0.001 0.000 0.266 94 T C 2.001 176.803 174.700 0.170 0.000 1.037 94 T CA 1.941 64.132 62.100 0.152 0.000 1.146 94 T CB -0.517 68.473 68.868 0.204 0.000 0.865 94 T HN 0.528 nan 8.240 nan 0.000 0.435 95 C N 0.931 120.328 119.300 0.162 0.000 2.413 95 C HA 0.036 4.496 4.460 0.001 0.000 0.276 95 C C 2.721 177.851 174.990 0.233 0.000 1.236 95 C CA 0.490 59.603 59.018 0.159 0.000 1.735 95 C CB -1.373 26.434 27.740 0.113 0.000 2.031 95 C HN 0.500 nan 8.230 nan 0.000 0.474 96 L N 0.803 122.217 121.223 0.318 0.000 2.131 96 L HA -0.033 4.307 4.340 0.001 0.000 0.206 96 L C 2.855 180.096 176.870 0.617 0.000 1.087 96 L CA 1.255 56.388 54.840 0.487 0.000 0.767 96 L CB -0.700 41.651 42.059 0.487 0.000 0.917 96 L HN 0.295 nan 8.230 nan 0.000 0.441 97 A N 0.294 123.448 122.820 0.557 0.000 1.940 97 A HA -0.226 4.094 4.320 0.001 0.000 0.219 97 A C 2.304 180.062 177.584 0.290 0.000 1.176 97 A CA 1.646 53.956 52.037 0.455 0.000 0.631 97 A CB -0.351 18.861 19.000 0.353 0.000 0.814 97 A HN 0.312 nan 8.150 nan 0.000 0.446 98 K N -0.410 120.129 120.400 0.232 0.000 2.147 98 K HA -0.063 4.258 4.320 0.001 0.000 0.205 98 K C 2.038 178.731 176.600 0.156 0.000 1.049 98 K CA 1.074 57.456 56.287 0.159 0.000 0.936 98 K CB -0.266 32.308 32.500 0.124 0.000 0.722 98 K HN 0.460 nan 8.250 nan 0.000 0.446 99 A N 0.153 123.104 122.820 0.217 0.000 2.167 99 A HA 0.123 4.444 4.320 0.001 0.000 0.214 99 A C 1.490 179.144 177.584 0.117 0.000 1.151 99 A CA 1.176 53.329 52.037 0.192 0.000 0.735 99 A CB -0.106 19.075 19.000 0.301 0.000 0.802 99 A HN 0.435 nan 8.150 nan 0.000 0.467 100 G N -2.545 106.340 108.800 0.142 0.000 2.192 100 G HA2 -0.162 3.798 3.960 0.001 0.000 0.193 100 G HA3 -0.162 3.798 3.960 0.001 0.000 0.193 100 G C -0.029 174.871 174.900 -0.001 0.000 0.999 100 G CA -0.248 44.877 45.100 0.041 0.000 0.659 100 G HN 0.245 nan 8.290 nan 0.000 0.503 101 F N 1.854 121.880 119.950 0.126 0.000 2.529 101 F HA 0.447 4.975 4.527 0.001 0.000 0.365 101 F C 1.629 177.471 175.800 0.071 0.000 1.102 101 F CA 1.217 59.228 58.000 0.018 0.000 1.271 101 F CB 1.686 40.634 39.000 -0.086 0.000 1.120 101 F HN 0.233 nan 8.300 nan 0.000 0.579 102 S N 0.246 116.018 115.700 0.121 0.000 2.744 102 S HA 0.253 4.724 4.470 0.001 0.000 0.265 102 S C -0.177 174.522 174.600 0.164 0.000 1.065 102 S CA -0.557 57.772 58.200 0.215 0.000 1.191 102 S CB 0.236 63.503 63.200 0.111 0.000 1.150 102 S HN 0.398 nan 8.310 nan 0.000 0.646 103 K N 1.552 121.922 120.400 -0.050 0.000 2.559 103 K HA 0.453 4.773 4.320 0.001 0.000 0.249 103 K C -2.013 174.697 176.600 0.183 0.000 0.958 103 K CA -0.135 56.149 56.287 -0.006 0.000 0.901 103 K CB 1.056 33.291 32.500 -0.443 0.000 1.124 103 K HN 0.247 nan 8.250 nan 0.000 0.437 104 F N 2.301 122.613 119.950 0.604 0.000 2.375 104 F HA 0.242 4.770 4.527 0.001 0.000 0.361 104 F C -0.076 176.004 175.800 0.467 0.000 1.117 104 F CA -0.956 57.307 58.000 0.438 0.000 1.037 104 F CB 0.927 40.142 39.000 0.359 0.000 1.192 104 F HN 0.359 nan 8.300 nan 0.000 0.452 105 Y N 4.446 124.961 120.300 0.358 0.000 2.356 105 Y HA 0.499 5.049 4.550 0.001 0.000 0.334 105 Y C -1.321 174.658 175.900 0.132 0.000 0.958 105 Y CA -1.503 56.752 58.100 0.257 0.000 1.196 105 Y CB 0.435 39.171 38.460 0.460 0.000 1.137 105 Y HN 0.408 nan 8.280 nan 0.000 0.485 106 F N 7.070 127.056 119.950 0.060 0.000 2.390 106 F HA 0.374 4.902 4.527 0.001 0.000 0.361 106 F C -0.024 175.732 175.800 -0.072 0.000 1.124 106 F CA -0.467 57.608 58.000 0.126 0.000 1.149 106 F CB 0.523 39.659 39.000 0.227 0.000 1.160 106 F HN 0.316 nan 8.300 nan 0.000 0.501 107 I N 3.945 124.594 120.570 0.133 0.000 2.322 107 I HA 0.116 4.287 4.170 0.001 0.000 0.292 107 I C -0.173 176.071 176.117 0.212 0.000 1.060 107 I CA -0.263 61.102 61.300 0.108 0.000 1.309 107 I CB 0.486 38.564 38.000 0.131 0.000 1.415 107 I HN 0.510 nan 8.210 nan 0.000 0.492 108 N N 4.452 123.275 118.700 0.205 0.000 2.399 108 N HA 0.430 5.171 4.740 0.001 0.000 0.295 108 N C 0.531 176.302 175.510 0.435 0.000 1.048 108 N CA -0.440 52.771 53.050 0.269 0.000 0.886 108 N CB 1.940 40.534 38.487 0.179 0.000 1.185 108 N HN 0.562 nan 8.380 nan 0.000 0.487 109 G N 0.576 109.683 108.800 0.512 0.000 3.159 109 G HA2 -0.000 3.960 3.960 0.001 0.000 0.232 109 G HA3 -0.000 3.960 3.960 0.001 0.000 0.232 109 G C -0.497 174.741 174.900 0.565 0.000 1.116 109 G CA 0.114 45.625 45.100 0.684 0.000 0.767 109 G HN 0.673 nan 8.290 nan 0.000 0.547 110 H N -0.556 118.730 119.070 0.360 0.000 2.823 110 H HA 0.490 5.046 4.556 0.001 0.000 0.332 110 H C 1.284 176.729 175.328 0.194 0.000 0.980 110 H CA -0.546 55.597 56.048 0.158 0.000 1.286 110 H CB 1.296 31.133 29.762 0.126 0.000 1.541 110 H HN -0.052 nan 8.280 nan 0.000 0.521 111 G N 2.769 111.487 108.800 -0.138 0.000 2.450 111 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 111 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 111 G C 1.636 176.356 174.900 -0.300 0.000 1.130 111 G CA 0.596 45.660 45.100 -0.059 0.000 0.760 111 G HN 0.746 nan 8.290 nan 0.000 0.557 112 G N 0.761 109.108 108.800 -0.755 0.000 2.479 112 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 112 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 112 G C 1.647 176.337 174.900 -0.350 0.000 1.115 112 G CA 0.927 45.695 45.100 -0.554 0.000 0.757 112 G HN 0.415 nan 8.290 nan 0.000 0.560 113 N N 0.390 118.883 118.700 -0.346 0.000 2.409 113 N HA 0.030 4.771 4.740 0.001 0.000 0.179 113 N C 2.129 177.536 175.510 -0.172 0.000 1.032 113 N CA 0.272 53.245 53.050 -0.129 0.000 0.898 113 N CB -0.024 38.454 38.487 -0.015 0.000 0.971 113 N HN 0.373 nan 8.380 nan 0.000 0.441 114 I N 1.087 121.563 120.570 -0.156 0.000 2.127 114 I HA -0.269 3.902 4.170 0.001 0.000 0.241 114 I C 2.367 178.356 176.117 -0.214 0.000 1.075 114 I CA 1.228 62.431 61.300 -0.162 0.000 1.334 114 I CB -0.365 37.576 38.000 -0.098 0.000 1.040 114 I HN 0.054 nan 8.210 nan 0.000 0.405 115 A N 0.410 123.124 122.820 -0.177 0.000 1.858 115 A HA -0.212 4.108 4.320 0.001 0.000 0.216 115 A C 2.400 179.854 177.584 -0.216 0.000 1.190 115 A CA 2.572 54.506 52.037 -0.171 0.000 0.617 115 A CB -1.231 17.692 19.000 -0.128 0.000 0.827 115 A HN 0.403 nan 8.150 nan 0.000 0.443 116 T N 0.447 114.875 114.554 -0.210 0.000 2.720 116 T HA -0.110 4.241 4.350 0.001 0.000 0.268 116 T C 1.820 176.301 174.700 -0.365 0.000 1.037 116 T CA 1.451 63.412 62.100 -0.231 0.000 1.144 116 T CB -0.382 68.381 68.868 -0.175 0.000 0.864 116 T HN 0.338 nan 8.240 nan 0.000 0.444 117 L N 0.283 121.222 121.223 -0.474 0.000 2.017 117 L HA -0.114 4.226 4.340 0.001 0.000 0.208 117 L C 2.691 178.801 176.870 -1.266 0.000 1.073 117 L CA 1.490 55.827 54.840 -0.839 0.000 0.745 117 L CB -0.357 41.212 42.059 -0.817 0.000 0.894 117 L HN 0.224 nan 8.230 nan 0.000 0.432 118 K N -0.335 119.549 120.400 -0.861 0.000 2.097 118 K HA -0.153 4.167 4.320 0.001 0.000 0.206 118 K C 2.165 178.536 176.600 -0.382 0.000 1.049 118 K CA 1.305 57.218 56.287 -0.623 0.000 0.933 118 K CB -0.227 32.108 32.500 -0.275 0.000 0.717 118 K HN 0.298 nan 8.250 nan 0.000 0.442 119 A N 1.508 124.134 122.820 -0.324 0.000 1.902 119 A HA -0.122 4.199 4.320 0.001 0.000 0.217 119 A C 2.378 179.825 177.584 -0.228 0.000 1.181 119 A CA 1.824 53.734 52.037 -0.212 0.000 0.623 119 A CB -0.716 18.180 19.000 -0.173 0.000 0.818 119 A HN 0.330 nan 8.150 nan 0.000 0.443 120 A N -0.779 121.844 122.820 -0.328 0.000 1.940 120 A HA -0.021 4.300 4.320 0.001 0.000 0.219 120 A C 1.909 179.370 177.584 -0.205 0.000 1.176 120 A CA 1.675 53.540 52.037 -0.285 0.000 0.631 120 A CB -0.736 18.043 19.000 -0.367 0.000 0.814 120 A HN 0.439 nan 8.150 nan 0.000 0.446 121 F N 0.837 120.554 119.950 -0.388 0.000 2.102 121 F HA -0.114 4.414 4.527 0.001 0.000 0.298 121 F C 2.849 178.133 175.800 -0.859 0.000 1.105 121 F CA 0.966 58.601 58.000 -0.609 0.000 1.239 121 F CB -1.329 37.424 39.000 -0.413 0.000 0.991 121 F HN 0.160 nan 8.300 nan 0.000 0.474 122 S N -0.351 115.224 115.700 -0.209 0.000 2.356 122 S HA -0.247 4.224 4.470 0.001 0.000 0.223 122 S C 1.960 176.523 174.600 -0.062 0.000 1.032 122 S CA 1.521 59.684 58.200 -0.061 0.000 1.005 122 S CB -0.406 62.813 63.200 0.033 0.000 0.867 122 S HN 0.397 nan 8.310 nan 0.000 0.449 123 E N 0.840 120.986 120.200 -0.091 0.000 2.085 123 E HA -0.139 4.212 4.350 0.001 0.000 0.194 123 E C 1.988 178.574 176.600 -0.023 0.000 0.994 123 E CA 1.746 58.115 56.400 -0.052 0.000 0.801 123 E CB -0.315 29.333 29.700 -0.088 0.000 0.743 123 E HN 0.418 nan 8.360 nan 0.000 0.453 124 T N -0.147 114.345 114.554 -0.104 0.000 2.737 124 T HA -0.150 4.201 4.350 0.001 0.000 0.265 124 T C 1.298 176.037 174.700 0.066 0.000 1.038 124 T CA 1.446 63.520 62.100 -0.044 0.000 1.144 124 T CB -0.492 68.293 68.868 -0.138 0.000 0.866 124 T HN 0.232 nan 8.240 nan 0.000 0.434 125 Y N 1.762 122.122 120.300 0.099 0.000 2.165 125 Y HA -0.029 4.522 4.550 0.001 0.000 0.286 125 Y C 2.769 178.718 175.900 0.082 0.000 1.155 125 Y CA 0.162 58.314 58.100 0.087 0.000 1.164 125 Y CB -1.405 37.105 38.460 0.084 0.000 0.978 125 Y HN 0.218 nan 8.280 nan 0.000 0.513 126 A N -0.770 122.188 122.820 0.231 0.000 1.930 126 A HA -0.234 4.087 4.320 0.001 0.000 0.217 126 A C 2.044 179.719 177.584 0.153 0.000 1.175 126 A CA 1.868 54.002 52.037 0.161 0.000 0.627 126 A CB -1.044 18.030 19.000 0.123 0.000 0.815 126 A HN 0.564 nan 8.150 nan 0.000 0.443 127 H N 0.132 119.239 119.070 0.061 0.000 2.353 127 H HA -0.008 4.548 4.556 0.001 0.000 0.300 127 H C 1.730 177.096 175.328 0.063 0.000 1.090 127 H CA 1.961 58.037 56.048 0.047 0.000 1.327 127 H CB -0.284 29.493 29.762 0.025 0.000 1.383 127 H HN 0.368 nan 8.280 nan 0.000 0.508 128 L N 0.066 121.310 121.223 0.035 0.000 2.046 128 L HA -0.150 4.190 4.340 0.001 0.000 0.208 128 L C 2.632 179.499 176.870 -0.006 0.000 1.077 128 L CA 1.841 56.681 54.840 0.000 0.000 0.747 128 L CB -0.535 41.593 42.059 0.115 0.000 0.896 128 L HN 0.454 nan 8.230 nan 0.000 0.432 129 E N 0.463 120.688 120.200 0.041 0.000 2.051 129 E HA -0.264 4.086 4.350 0.001 0.000 0.192 129 E C 1.659 178.259 176.600 -0.001 0.000 0.991 129 E CA 1.687 58.106 56.400 0.031 0.000 0.799 129 E CB 0.063 29.797 29.700 0.058 0.000 0.748 129 E HN 0.420 nan 8.360 nan 0.000 0.449 130 D N 0.413 120.805 120.400 -0.013 0.000 2.123 130 D HA -0.168 4.473 4.640 0.001 0.000 0.196 130 D C 1.834 178.097 176.300 -0.062 0.000 0.992 130 D CA 0.834 54.819 54.000 -0.024 0.000 0.833 130 D CB -0.167 40.636 40.800 0.005 0.000 0.954 130 D HN 0.214 nan 8.370 nan 0.000 0.455 131 L N 0.322 121.459 121.223 -0.143 0.000 2.478 131 L HA 0.024 4.364 4.340 0.001 0.000 0.223 131 L C 0.558 177.394 176.870 -0.057 0.000 1.140 131 L CA 0.709 55.472 54.840 -0.129 0.000 0.842 131 L CB -0.707 41.214 42.059 -0.230 0.000 0.953 131 L HN 0.102 nan 8.230 nan 0.000 0.452 132 Q N -0.242 119.537 119.800 -0.036 0.000 2.468 132 Q HA -0.217 4.123 4.340 0.001 0.000 0.289 132 Q C -0.199 175.802 176.000 0.002 0.000 1.299 132 Q CA 0.014 55.812 55.803 -0.008 0.000 0.838 132 Q CB -1.397 27.340 28.738 -0.003 0.000 1.195 132 Q HN 0.201 nan 8.270 nan 0.000 0.456 133 I N 0.170 120.742 120.570 0.003 0.000 2.752 133 I HA -0.076 4.094 4.170 0.001 0.000 0.289 133 I C 1.942 178.084 176.117 0.041 0.000 1.197 133 I CA 1.325 62.642 61.300 0.029 0.000 1.432 133 I CB 0.227 38.256 38.000 0.049 0.000 1.359 133 I HN 0.423 nan 8.210 nan 0.000 0.571 134 A N 6.688 129.533 122.820 0.043 0.000 1.917 134 A HA -0.219 4.101 4.320 0.001 0.000 0.219 134 A C 1.504 179.114 177.584 0.042 0.000 1.182 134 A CA 2.090 54.149 52.037 0.036 0.000 0.633 134 A CB -0.676 18.343 19.000 0.033 0.000 0.819 134 A HN 0.870 nan 8.150 nan 0.000 0.448 135 N N -0.259 118.478 118.700 0.062 0.000 2.276 135 N HA 0.357 5.098 4.740 0.001 0.000 0.212 135 N C 1.046 176.605 175.510 0.082 0.000 1.127 135 N CA 0.866 53.957 53.050 0.068 0.000 0.834 135 N CB -0.408 38.128 38.487 0.083 0.000 1.014 135 N HN 0.298 nan 8.380 nan 0.000 0.491 136 A N 1.013 123.879 122.820 0.076 0.000 1.917 136 A HA -0.272 4.048 4.320 0.001 0.000 0.219 136 A C 2.111 179.737 177.584 0.070 0.000 1.182 136 A CA 1.727 53.818 52.037 0.088 0.000 0.633 136 A CB -0.814 18.226 19.000 0.067 0.000 0.819 136 A HN 0.532 nan 8.150 nan 0.000 0.448 137 Q N -1.434 118.389 119.800 0.038 0.000 2.291 137 Q HA -0.222 4.119 4.340 0.001 0.000 0.205 137 Q C 1.726 177.724 176.000 -0.003 0.000 0.970 137 Q CA 1.596 57.404 55.803 0.008 0.000 0.876 137 Q CB -0.027 28.714 28.738 0.004 0.000 0.935 137 Q HN 0.676 nan 8.270 nan 0.000 0.455 138 Q N -0.702 119.112 119.800 0.023 0.000 2.402 138 Q HA 0.128 4.469 4.340 0.001 0.000 0.206 138 Q C -0.193 175.846 176.000 0.065 0.000 0.919 138 Q CA 0.089 55.905 55.803 0.022 0.000 0.923 138 Q CB 0.791 29.541 28.738 0.021 0.000 1.048 138 Q HN 0.082 nan 8.270 nan 0.000 0.515 139 V N 2.204 122.193 119.914 0.125 0.000 2.529 139 V HA 0.025 4.146 4.120 0.001 0.000 0.292 139 V C -0.013 176.221 176.094 0.233 0.000 1.028 139 V CA 0.316 62.775 62.300 0.264 0.000 1.074 139 V CB 0.646 32.677 31.823 0.347 0.000 0.958 139 V HN 0.257 nan 8.190 nan 0.000 0.481 140 Q N 3.584 123.609 119.800 0.376 0.000 2.323 140 Q HA 0.539 4.880 4.340 0.001 0.000 0.271 140 Q C -1.423 174.957 176.000 0.634 0.000 1.048 140 Q CA -0.533 55.515 55.803 0.408 0.000 0.792 140 Q CB 2.360 31.325 28.738 0.378 0.000 1.280 140 Q HN 0.746 nan 8.270 nan 0.000 0.441 141 C N 1.930 121.464 119.300 0.390 0.000 2.456 141 C HA 0.604 5.064 4.460 0.001 0.000 0.325 141 C C -0.393 174.398 174.990 -0.332 0.000 1.217 141 C CA -0.500 58.458 59.018 -0.101 0.000 1.687 141 C CB 1.363 28.456 27.740 -1.079 0.000 2.270 141 C HN 0.765 nan 8.230 nan 0.000 0.499 142 Q N 0.816 120.427 119.800 -0.315 0.000 2.379 142 Q HA 0.622 4.963 4.340 0.001 0.000 0.278 142 Q C -1.490 174.538 176.000 0.047 0.000 1.068 142 Q CA -0.544 55.134 55.803 -0.208 0.000 0.816 142 Q CB 2.894 31.295 28.738 -0.562 0.000 1.387 142 Q HN 0.557 nan 8.270 nan 0.000 0.413 143 V N 0.973 120.992 119.914 0.175 0.000 2.435 143 V HA 0.839 4.960 4.120 0.001 0.000 0.290 143 V C -1.282 174.740 176.094 -0.121 0.000 1.030 143 V CA -0.246 62.118 62.300 0.106 0.000 0.881 143 V CB 1.292 33.190 31.823 0.126 0.000 0.983 143 V HN 0.834 nan 8.190 nan 0.000 0.445 144 A N 6.106 128.782 122.820 -0.241 0.000 2.319 144 A HA 0.708 5.029 4.320 0.001 0.000 0.310 144 A C -0.572 176.920 177.584 -0.153 0.000 1.152 144 A CA -0.748 51.150 52.037 -0.233 0.000 0.783 144 A CB 0.710 19.478 19.000 -0.387 0.000 1.184 144 A HN 0.802 nan 8.150 nan 0.000 0.474 145 N N 3.659 122.213 118.700 -0.244 0.000 2.469 145 N HA 0.103 4.843 4.740 0.001 0.000 0.253 145 N C 1.087 176.278 175.510 -0.531 0.000 0.970 145 N CA -0.537 52.197 53.050 -0.527 0.000 0.940 145 N CB 1.045 38.986 38.487 -0.910 0.000 1.128 145 N HN 0.986 nan 8.380 nan 0.000 0.503 146 W N 4.225 125.335 121.300 -0.318 0.000 2.363 146 W HA -0.130 4.531 4.660 0.001 0.000 0.296 146 W C 0.139 176.628 176.519 -0.050 0.000 1.212 146 W CA 0.030 57.322 57.345 -0.088 0.000 1.260 146 W CB -0.702 28.796 29.460 0.064 0.000 1.131 146 W HN 0.278 nan 8.180 nan 0.000 0.530 150 G N 1.885 110.745 108.800 0.099 0.000 2.440 150 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 150 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 150 G C 1.671 176.679 174.900 0.181 0.000 1.154 150 G CA 1.723 46.902 45.100 0.132 0.000 0.767 150 G HN 1.111 nan 8.290 nan 0.000 0.552 151 S N 0.062 115.849 115.700 0.144 0.000 2.402 151 S HA -0.048 4.423 4.470 0.001 0.000 0.229 151 S C 2.274 176.978 174.600 0.173 0.000 1.021 151 S CA 1.307 59.583 58.200 0.126 0.000 0.974 151 S CB -0.342 62.914 63.200 0.093 0.000 0.800 151 S HN 0.119 nan 8.310 nan 0.000 0.484 152 V N 1.054 121.122 119.914 0.257 0.000 2.270 152 V HA -0.127 3.994 4.120 0.001 0.000 0.245 152 V C 2.271 178.574 176.094 0.348 0.000 1.043 152 V CA 1.990 64.531 62.300 0.401 0.000 1.014 152 V CB -1.149 30.936 31.823 0.437 0.000 0.645 152 V HN 0.623 nan 8.190 nan 0.000 0.447 153 Y N 1.315 121.706 120.300 0.152 0.000 2.151 153 Y HA -0.322 4.229 4.550 0.001 0.000 0.284 153 Y C 2.609 178.575 175.900 0.110 0.000 1.166 153 Y CA 2.448 60.613 58.100 0.109 0.000 1.163 153 Y CB -0.224 38.270 38.460 0.058 0.000 0.974 153 Y HN 0.154 nan 8.280 nan 0.000 0.511 154 K N -0.285 120.143 120.400 0.046 0.000 2.025 154 K HA -0.185 4.135 4.320 0.001 0.000 0.207 154 K C 2.070 178.607 176.600 -0.106 0.000 1.049 154 K CA 1.486 57.734 56.287 -0.065 0.000 0.933 154 K CB -0.439 32.093 32.500 0.053 0.000 0.714 154 K HN 0.396 nan 8.250 nan 0.000 0.438 155 L N 0.804 122.009 121.223 -0.030 0.000 2.056 155 L HA -0.065 4.276 4.340 0.001 0.000 0.207 155 L C 2.129 178.951 176.870 -0.079 0.000 1.078 155 L CA 1.939 56.708 54.840 -0.118 0.000 0.749 155 L CB -0.600 41.310 42.059 -0.248 0.000 0.901 155 L HN 0.214 nan 8.230 nan 0.000 0.433 156 A N -0.428 122.500 122.820 0.181 0.000 1.908 156 A HA -0.271 4.050 4.320 0.001 0.000 0.218 156 A C 2.458 180.021 177.584 -0.035 0.000 1.181 156 A CA 2.052 54.215 52.037 0.211 0.000 0.627 156 A CB -0.696 18.453 19.000 0.248 0.000 0.818 156 A HN 0.495 nan 8.150 nan 0.000 0.445 157 K N -0.079 120.200 120.400 -0.201 0.000 2.002 157 K HA -0.223 4.097 4.320 0.001 0.000 0.209 157 K C 1.888 178.391 176.600 -0.162 0.000 1.048 157 K CA 1.959 58.106 56.287 -0.234 0.000 0.930 157 K CB -0.266 31.985 32.500 -0.414 0.000 0.714 157 K HN 0.592 nan 8.250 nan 0.000 0.438 158 E N 0.653 120.743 120.200 -0.184 0.000 2.038 158 E HA -0.177 4.174 4.350 0.001 0.000 0.195 158 E C 2.157 178.621 176.600 -0.228 0.000 1.000 158 E CA 1.705 58.000 56.400 -0.175 0.000 0.803 158 E CB -0.068 29.524 29.700 -0.179 0.000 0.750 158 E HN 0.285 nan 8.360 nan 0.000 0.448 159 L N -0.840 120.141 121.223 -0.403 0.000 2.109 159 L HA -0.123 4.218 4.340 0.001 0.000 0.207 159 L C 1.607 178.189 176.870 -0.480 0.000 1.086 159 L CA 0.932 55.377 54.840 -0.658 0.000 0.760 159 L CB -0.039 41.219 42.059 -1.334 0.000 0.910 159 L HN 0.241 nan 8.230 nan 0.000 0.437 160 Y N -1.278 119.019 120.300 -0.006 0.000 2.430 160 Y HA 0.402 4.952 4.550 0.001 0.000 0.254 160 Y C 1.635 177.536 175.900 0.001 0.000 1.088 160 Y CA -0.120 57.989 58.100 0.016 0.000 1.267 160 Y CB -0.503 37.979 38.460 0.036 0.000 1.204 160 Y HN 0.153 nan 8.280 nan 0.000 0.515 161 G N 1.920 110.772 108.800 0.087 0.000 2.596 161 G HA2 -0.442 3.519 3.960 0.001 0.000 0.295 161 G HA3 -0.442 3.519 3.960 0.001 0.000 0.295 161 G C 0.784 175.723 174.900 0.065 0.000 1.240 161 G CA 0.839 45.966 45.100 0.045 0.000 0.985 161 G HN 0.402 nan 8.290 nan 0.000 0.555 162 D N 0.449 120.885 120.400 0.059 0.000 2.378 162 D HA -0.018 4.622 4.640 0.001 0.000 0.222 162 D C 2.013 178.348 176.300 0.058 0.000 0.980 162 D CA 1.724 55.760 54.000 0.060 0.000 0.907 162 D CB -0.354 40.476 40.800 0.051 0.000 0.899 162 D HN 0.709 nan 8.370 nan 0.000 0.527 163 Q N -0.507 119.335 119.800 0.069 0.000 2.403 163 Q HA 0.020 4.360 4.340 0.001 0.000 0.203 163 Q C 1.230 177.246 176.000 0.025 0.000 0.932 163 Q CA 0.189 56.021 55.803 0.048 0.000 0.945 163 Q CB 0.272 29.044 28.738 0.056 0.000 1.045 163 Q HN 0.234 nan 8.270 nan 0.000 0.511 164 E N 1.045 121.285 120.200 0.066 0.000 2.051 164 E HA -0.106 4.245 4.350 0.001 0.000 0.192 164 E C 0.971 177.559 176.600 -0.019 0.000 0.991 164 E CA 1.486 57.904 56.400 0.030 0.000 0.799 164 E CB -0.264 29.494 29.700 0.095 0.000 0.748 164 E HN 0.346 nan 8.360 nan 0.000 0.449 165 G N -1.335 107.472 108.800 0.013 0.000 2.641 165 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 165 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 165 G C 0.695 175.599 174.900 0.008 0.000 1.315 165 G CA 0.310 45.407 45.100 -0.004 0.000 0.907 165 G HN 0.331 nan 8.290 nan 0.000 0.572 166 S N -1.082 114.606 115.700 -0.019 0.000 2.524 166 S HA 0.313 4.783 4.470 0.001 0.000 0.222 166 S C 0.326 174.921 174.600 -0.008 0.000 1.040 166 S CA 1.176 59.380 58.200 0.007 0.000 0.915 166 S CB 0.419 63.646 63.200 0.045 0.000 0.831 166 S HN 1.009 nan 8.310 nan 0.000 0.492 167 H N -0.097 118.892 119.070 -0.135 0.000 2.974 167 H HA 0.591 5.147 4.556 0.001 0.000 0.366 167 H C -0.429 174.812 175.328 -0.144 0.000 1.155 167 H CA -0.060 55.899 56.048 -0.148 0.000 1.186 167 H CB 1.325 31.027 29.762 -0.100 0.000 1.799 167 H HN 0.102 nan 8.280 nan 0.000 0.541 168 A N 2.824 125.187 122.820 -0.762 0.000 2.667 168 A HA -0.137 4.183 4.320 0.001 0.000 0.298 168 A C 0.472 177.943 177.584 -0.190 0.000 1.483 168 A CA 1.074 52.900 52.037 -0.352 0.000 0.738 168 A CB -2.678 16.166 19.000 -0.260 0.000 1.067 168 A HN 1.176 nan 8.150 nan 0.000 0.451 169 T N -2.027 112.420 114.554 -0.179 0.000 2.904 169 T HA 0.600 4.951 4.350 0.001 0.000 0.290 169 T C -0.802 173.773 174.700 -0.208 0.000 1.018 169 T CA -1.173 60.823 62.100 -0.174 0.000 1.075 169 T CB 1.304 70.077 68.868 -0.159 0.000 0.986 169 T HN 0.207 nan 8.240 nan 0.000 0.523 170 P HA -0.131 nan 4.420 nan 0.000 0.220 170 P C 1.807 178.897 177.300 -0.349 0.000 1.148 170 P CA 1.275 64.075 63.100 -0.501 0.000 0.803 170 P CB -0.144 30.881 31.700 -1.125 0.000 0.782 171 S N 1.282 116.809 115.700 -0.288 0.000 2.355 171 S HA -0.208 4.262 4.470 0.001 0.000 0.222 171 S C 2.144 176.617 174.600 -0.213 0.000 1.031 171 S CA 1.382 59.321 58.200 -0.434 0.000 0.993 171 S CB -1.409 61.365 63.200 -0.711 0.000 0.859 171 S HN 0.376 nan 8.310 nan 0.000 0.453 172 E N 1.124 121.322 120.200 -0.004 0.000 2.106 172 E HA -0.081 4.270 4.350 0.001 0.000 0.192 172 E C 1.968 178.613 176.600 0.076 0.000 0.984 172 E CA 1.304 57.831 56.400 0.213 0.000 0.806 172 E CB -0.587 29.238 29.700 0.209 0.000 0.750 172 E HN 0.442 nan 8.360 nan 0.000 0.458 173 V N 1.814 121.728 119.914 -0.000 0.000 2.358 173 V HA -0.218 3.903 4.120 0.001 0.000 0.246 173 V C 2.665 178.792 176.094 0.056 0.000 1.047 173 V CA 1.690 63.989 62.300 -0.003 0.000 1.035 173 V CB -0.694 31.108 31.823 -0.036 0.000 0.658 173 V HN 0.491 nan 8.190 nan 0.000 0.452 174 A N 0.052 122.934 122.820 0.104 0.000 1.917 174 A HA -0.245 4.075 4.320 0.001 0.000 0.219 174 A C 2.183 179.911 177.584 0.241 0.000 1.182 174 A CA 2.289 54.465 52.037 0.232 0.000 0.633 174 A CB -0.642 18.639 19.000 0.469 0.000 0.819 174 A HN 0.449 nan 8.150 nan 0.000 0.448 175 L N 0.531 121.876 121.223 0.204 0.000 2.046 175 L HA -0.140 4.201 4.340 0.001 0.000 0.208 175 L C 2.788 179.716 176.870 0.096 0.000 1.077 175 L CA 3.058 57.996 54.840 0.163 0.000 0.747 175 L CB -1.137 40.915 42.059 -0.011 0.000 0.896 175 L HN 0.605 nan 8.230 nan 0.000 0.432 176 T N -3.550 111.035 114.554 0.051 0.000 2.833 176 T HA -0.226 4.125 4.350 0.001 0.000 0.269 176 T C 1.756 176.486 174.700 0.049 0.000 1.054 176 T CA 1.510 63.629 62.100 0.031 0.000 1.135 176 T CB -0.485 68.403 68.868 0.034 0.000 0.869 176 T HN 0.558 nan 8.240 nan 0.000 0.466 177 Q N -0.484 119.363 119.800 0.079 0.000 2.079 177 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 177 Q C 2.087 178.135 176.000 0.079 0.000 0.974 177 Q CA 1.524 57.375 55.803 0.081 0.000 0.840 177 Q CB -0.397 28.394 28.738 0.089 0.000 0.898 177 Q HN 0.683 nan 8.270 nan 0.000 0.430 178 Y N 1.208 121.493 120.300 -0.025 0.000 2.145 178 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 178 Y C 2.023 177.816 175.900 -0.178 0.000 1.145 178 Y CA 1.205 59.260 58.100 -0.075 0.000 1.148 178 Y CB -0.370 38.059 38.460 -0.052 0.000 0.981 178 Y HN -0.163 nan 8.280 nan 0.000 0.507 179 V N -0.948 118.721 119.914 -0.409 0.000 2.307 179 V HA -0.242 3.879 4.120 0.001 0.000 0.245 179 V C 0.133 175.763 176.094 -0.772 0.000 1.045 179 V CA 1.668 63.522 62.300 -0.742 0.000 1.024 179 V CB -0.743 30.651 31.823 -0.715 0.000 0.651 179 V HN 0.338 nan 8.190 nan 0.000 0.449 180 Y N 0.144 120.357 120.300 -0.145 0.000 2.747 180 Y HA 0.391 4.941 4.550 0.001 0.000 0.362 180 Y C -1.688 174.167 175.900 -0.075 0.000 1.026 180 Y CA -3.272 54.764 58.100 -0.108 0.000 1.135 180 Y CB 0.293 38.703 38.460 -0.083 0.000 1.175 180 Y HN 0.201 nan 8.280 nan 0.000 0.643 181 P HA -0.165 nan 4.420 nan 0.000 0.219 181 P C 0.740 178.060 177.300 0.033 0.000 1.146 181 P CA 1.524 64.638 63.100 0.022 0.000 0.808 181 P CB 0.588 32.284 31.700 -0.007 0.000 0.779 182 E N -0.777 119.448 120.200 0.042 0.000 2.489 182 E HA 0.145 4.495 4.350 0.001 0.000 0.193 182 E C 1.394 178.001 176.600 0.012 0.000 1.057 182 E CA 0.246 56.659 56.400 0.021 0.000 0.866 182 E CB -0.305 29.402 29.700 0.012 0.000 0.916 182 E HN 0.238 nan 8.360 nan 0.000 0.500 183 A N 0.783 123.621 122.820 0.030 0.000 2.545 183 A HA 0.271 4.592 4.320 0.001 0.000 0.277 183 A C 0.656 178.250 177.584 0.016 0.000 1.301 183 A CA -0.421 51.618 52.037 0.003 0.000 0.935 183 A CB -0.245 18.738 19.000 -0.029 0.000 1.093 183 A HN 0.052 nan 8.150 nan 0.000 0.519 184 I N 1.555 122.139 120.570 0.023 0.000 2.533 184 I HA 0.083 4.254 4.170 0.001 0.000 0.284 184 I C -0.087 176.036 176.117 0.010 0.000 1.109 184 I CA 0.015 61.328 61.300 0.022 0.000 1.412 184 I CB 0.777 38.791 38.000 0.024 0.000 1.396 184 I HN 0.072 nan 8.210 nan 0.000 0.543 185 K N 6.330 126.735 120.400 0.008 0.000 2.138 185 K HA 0.411 4.731 4.320 0.001 0.000 0.263 185 K C -0.597 176.006 176.600 0.006 0.000 0.965 185 K CA -0.766 55.523 56.287 0.004 0.000 0.868 185 K CB 1.539 34.039 32.500 0.001 0.000 1.083 185 K HN 0.385 nan 8.250 nan 0.000 0.443 186 Q N 0.876 120.679 119.800 0.006 0.000 2.333 186 Q HA 0.673 5.014 4.340 0.001 0.000 0.265 186 Q C -0.871 175.134 176.000 0.008 0.000 0.989 186 Q CA -0.672 55.136 55.803 0.007 0.000 0.842 186 Q CB 2.162 30.904 28.738 0.007 0.000 1.262 186 Q HN 0.710 nan 8.270 nan 0.000 0.451 187 A N 3.289 126.114 122.820 0.010 0.000 2.606 187 A HA 0.773 5.093 4.320 0.001 0.000 0.293 187 A C -2.629 174.963 177.584 0.013 0.000 1.082 187 A CA -1.317 50.728 52.037 0.013 0.000 0.685 187 A CB 0.866 19.876 19.000 0.016 0.000 1.284 187 A HN 0.456 nan 8.150 nan 0.000 0.408 188 P HA 0.445 nan 4.420 nan 0.000 0.266 188 P C -1.166 176.144 177.300 0.017 0.000 1.195 188 P CA 0.279 63.389 63.100 0.016 0.000 0.768 188 P CB 0.265 31.976 31.700 0.018 0.000 0.838 189 L N 1.670 122.901 121.223 0.015 0.000 2.376 189 L HA 0.295 4.635 4.340 0.001 0.000 0.275 189 L C 0.352 177.232 176.870 0.016 0.000 0.987 189 L CA -0.809 54.039 54.840 0.014 0.000 0.828 189 L CB 1.760 43.823 42.059 0.007 0.000 1.249 189 L HN 0.380 nan 8.230 nan 0.000 0.409 190 S N 1.957 117.668 115.700 0.019 0.000 2.552 190 S HA 0.139 4.610 4.470 0.001 0.000 0.289 190 S C -1.721 172.889 174.600 0.015 0.000 1.304 190 S CA -0.874 57.337 58.200 0.018 0.000 1.063 190 S CB 0.568 63.781 63.200 0.022 0.000 0.848 190 S HN 0.472 nan 8.310 nan 0.000 0.499 191 P HA 0.011 nan 4.420 nan 0.000 0.218 191 P C -0.009 177.299 177.300 0.013 0.000 1.149 191 P CA 1.082 64.190 63.100 0.014 0.000 0.817 191 P CB 0.049 31.757 31.700 0.014 0.000 0.785 192 E N 0.025 120.232 120.200 0.013 0.000 2.259 192 E HA 0.337 4.687 4.350 0.001 0.000 0.281 192 E C -0.505 176.104 176.600 0.014 0.000 1.027 192 E CA -0.606 55.801 56.400 0.012 0.000 0.838 192 E CB 1.795 31.501 29.700 0.009 0.000 1.066 192 E HN -0.154 nan 8.360 nan 0.000 0.401 193 V N 1.444 121.367 119.914 0.015 0.000 2.709 193 V HA 0.601 4.721 4.120 0.001 0.000 0.308 193 V C -0.687 175.423 176.094 0.027 0.000 1.062 193 V CA -0.814 61.499 62.300 0.022 0.000 0.901 193 V CB 1.867 33.698 31.823 0.014 0.000 1.003 193 V HN 0.781 nan 8.190 nan 0.000 0.425 194 A N 5.010 127.861 122.820 0.052 0.000 2.520 194 A HA 0.623 4.943 4.320 0.001 0.000 0.245 194 A C 0.510 178.152 177.584 0.096 0.000 1.072 194 A CA 0.381 52.458 52.037 0.068 0.000 0.761 194 A CB 0.053 19.096 19.000 0.071 0.000 1.004 194 A HN 0.984 nan 8.150 nan 0.000 0.499 195 S N 0.250 115.978 115.700 0.045 0.000 2.748 195 S HA 0.910 5.380 4.470 0.001 0.000 0.299 195 S C 0.469 175.053 174.600 -0.027 0.000 1.119 195 S CA 0.249 58.436 58.200 -0.022 0.000 0.997 195 S CB 1.373 64.549 63.200 -0.040 0.000 1.223 195 S HN 2.384 nan 8.310 nan 0.000 0.541 196 G N 0.221 108.889 108.800 -0.221 0.000 2.707 196 G HA2 -0.076 3.884 3.960 0.001 0.000 0.686 196 G HA3 -0.076 3.884 3.960 0.001 0.000 0.686 196 G C -0.630 174.034 174.900 -0.394 0.000 1.315 196 G CA -0.595 44.365 45.100 -0.233 0.000 0.832 196 G HN 0.792 nan 8.290 nan 0.000 0.573 197 H N 0.258 119.362 119.070 0.057 0.000 2.785 197 H HA 0.153 4.709 4.556 0.001 0.000 0.268 197 H C 1.105 176.415 175.328 -0.030 0.000 1.153 197 H CA -0.115 55.928 56.048 -0.008 0.000 1.111 197 H CB 0.668 30.413 29.762 -0.028 0.000 1.633 197 H HN 0.377 nan 8.280 nan 0.000 0.576 198 R N 1.503 122.058 120.500 0.093 0.000 2.267 198 R HA 0.440 4.781 4.340 0.001 0.000 0.319 198 R C -0.327 175.866 176.300 -0.179 0.000 1.067 198 R CA 0.050 56.090 56.100 -0.100 0.000 0.936 198 R CB 1.067 31.376 30.300 0.015 0.000 1.006 198 R HN 0.083 nan 8.270 nan 0.000 0.452 199 I N 3.900 124.165 120.570 -0.509 0.000 2.447 199 I HA 0.302 4.473 4.170 0.001 0.000 0.287 199 I C -0.711 175.027 176.117 -0.632 0.000 1.023 199 I CA -0.572 60.532 61.300 -0.327 0.000 1.083 199 I CB 0.964 38.752 38.000 -0.352 0.000 1.245 199 I HN 0.584 nan 8.210 nan 0.000 0.434 200 Y N 2.583 122.937 120.300 0.090 0.000 2.851 200 Y HA 0.317 4.868 4.550 0.001 0.000 0.227 200 Y C 1.113 177.052 175.900 0.065 0.000 1.808 200 Y CA -0.455 57.672 58.100 0.044 0.000 1.167 200 Y CB -0.499 37.981 38.460 0.035 0.000 1.215 200 Y HN 0.469 nan 8.280 nan 0.000 0.533 201 S N 1.019 116.876 115.700 0.263 0.000 2.584 201 S HA 0.305 4.775 4.470 0.001 0.000 0.270 201 S C 1.201 175.908 174.600 0.180 0.000 1.346 201 S CA -0.173 58.122 58.200 0.159 0.000 1.018 201 S CB 1.098 64.360 63.200 0.103 0.000 0.899 201 S HN 0.737 nan 8.310 nan 0.000 0.542 202 A N 2.115 125.005 122.820 0.118 0.000 1.940 202 A HA 0.057 4.378 4.320 0.001 0.000 0.219 202 A C 2.358 180.027 177.584 0.140 0.000 1.176 202 A CA 1.947 54.050 52.037 0.110 0.000 0.631 202 A CB -1.596 17.425 19.000 0.036 0.000 0.814 202 A HN 1.337 nan 8.150 nan 0.000 0.446 203 A N -0.356 122.516 122.820 0.086 0.000 1.930 203 A HA -0.079 4.242 4.320 0.001 0.000 0.215 203 A C 1.790 179.411 177.584 0.063 0.000 1.176 203 A CA 1.807 53.870 52.037 0.043 0.000 0.632 203 A CB -0.633 18.374 19.000 0.011 0.000 0.819 203 A HN 0.599 nan 8.150 nan 0.000 0.445 204 D N -1.362 119.098 120.400 0.099 0.000 2.117 204 D HA -0.205 4.435 4.640 0.001 0.000 0.197 204 D C 1.645 178.014 176.300 0.114 0.000 0.987 204 D CA 1.504 55.562 54.000 0.097 0.000 0.829 204 D CB -0.226 40.662 40.800 0.147 0.000 0.961 204 D HN 0.366 nan 8.370 nan 0.000 0.460 205 F N 1.102 121.105 119.950 0.090 0.000 2.069 205 F HA -0.127 4.401 4.527 0.001 0.000 0.298 205 F C 2.453 178.377 175.800 0.206 0.000 1.113 205 F CA 1.711 59.820 58.000 0.182 0.000 1.214 205 F CB -0.259 38.867 39.000 0.210 0.000 0.978 205 F HN -0.174 nan 8.300 nan 0.000 0.474 206 R N -0.142 120.556 120.500 0.331 0.000 2.120 206 R HA -0.128 4.212 4.340 0.001 0.000 0.234 206 R C 1.984 178.280 176.300 -0.007 0.000 1.123 206 R CA 1.644 57.828 56.100 0.140 0.000 0.975 206 R CB -0.500 29.657 30.300 -0.239 0.000 0.866 206 R HN 0.304 nan 8.270 nan 0.000 0.446 207 V N 0.736 120.614 119.914 -0.060 0.000 2.358 207 V HA -0.202 3.919 4.120 0.001 0.000 0.246 207 V C 2.337 178.307 176.094 -0.205 0.000 1.047 207 V CA 1.946 64.183 62.300 -0.104 0.000 1.035 207 V CB -0.467 31.305 31.823 -0.085 0.000 0.658 207 V HN 0.374 nan 8.190 nan 0.000 0.452 208 R N -1.065 119.203 120.500 -0.387 0.000 2.092 208 R HA -0.063 4.277 4.340 0.001 0.000 0.231 208 R C 0.150 175.924 176.300 -0.878 0.000 1.119 208 R CA 1.089 56.721 56.100 -0.779 0.000 0.970 208 R CB -0.030 29.470 30.300 -1.334 0.000 0.864 208 R HN 0.512 nan 8.270 nan 0.000 0.440 209 Y N -0.531 119.622 120.300 -0.244 0.000 2.658 209 Y HA 0.303 4.854 4.550 0.001 0.000 0.362 209 Y C -1.972 173.944 175.900 0.027 0.000 1.017 209 Y CA -3.105 54.864 58.100 -0.220 0.000 1.134 209 Y CB 1.016 39.138 38.460 -0.563 0.000 1.144 209 Y HN -0.043 nan 8.280 nan 0.000 0.655 210 P HA -0.149 nan 4.420 nan 0.000 0.218 210 P C 0.974 178.478 177.300 0.341 0.000 1.149 210 P CA 1.713 64.930 63.100 0.195 0.000 0.817 210 P CB 0.384 32.133 31.700 0.082 0.000 0.785 211 D N -2.259 118.290 120.400 0.248 0.000 2.339 211 D HA 0.113 4.753 4.640 0.001 0.000 0.217 211 D C 1.468 177.808 176.300 0.067 0.000 1.050 211 D CA 0.610 54.735 54.000 0.209 0.000 0.856 211 D CB -0.533 40.332 40.800 0.108 0.000 0.922 211 D HN 0.251 nan 8.370 nan 0.000 0.518 212 G N 0.205 109.021 108.800 0.027 0.000 2.254 212 G HA2 -0.289 3.671 3.960 0.001 0.000 0.225 212 G HA3 -0.289 3.671 3.960 0.001 0.000 0.225 212 G C 0.613 175.528 174.900 0.025 0.000 1.003 212 G CA -0.020 44.929 45.100 -0.251 0.000 0.622 212 G HN 0.447 nan 8.290 nan 0.000 0.507 216 S N -0.048 115.622 115.700 -0.050 0.000 2.593 216 S HA 0.692 5.162 4.470 0.001 0.000 0.297 216 S C -0.669 173.898 174.600 -0.055 0.000 1.112 216 S CA -0.829 57.333 58.200 -0.063 0.000 1.043 216 S CB 2.429 65.573 63.200 -0.093 0.000 1.054 216 S HN 0.068 nan 8.310 nan 0.000 0.516 217 N N 2.135 120.792 118.700 -0.072 0.000 2.851 217 N HA 0.372 5.113 4.740 0.001 0.000 0.248 217 N C -1.985 173.454 175.510 -0.119 0.000 1.221 217 N CA -2.394 50.618 53.050 -0.064 0.000 0.847 217 N CB 1.160 39.630 38.487 -0.027 0.000 1.150 217 N HN 0.385 nan 8.380 nan 0.000 0.507 218 P HA 0.021 nan 4.420 nan 0.000 0.230 218 P C 1.235 178.484 177.300 -0.084 0.000 1.158 218 P CA 0.459 63.479 63.100 -0.133 0.000 0.769 218 P CB 0.086 31.729 31.700 -0.095 0.000 0.807 219 G N 0.581 109.353 108.800 -0.047 0.000 2.501 219 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 219 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 219 G C 1.440 176.345 174.900 0.008 0.000 1.114 219 G CA 0.196 45.288 45.100 -0.013 0.000 0.757 219 G HN 0.279 nan 8.290 nan 0.000 0.559 220 L N 0.459 121.676 121.223 -0.010 0.000 2.478 220 L HA 0.228 4.569 4.340 0.001 0.000 0.223 220 L C 1.915 178.895 176.870 0.183 0.000 1.140 220 L CA -0.189 54.708 54.840 0.094 0.000 0.842 220 L CB -0.292 41.844 42.059 0.127 0.000 0.953 220 L HN 0.202 nan 8.230 nan 0.000 0.452 221 A N 0.582 123.435 122.820 0.055 0.000 2.477 221 A HA 0.410 4.731 4.320 0.001 0.000 0.246 221 A C 0.486 178.140 177.584 0.117 0.000 1.078 221 A CA 0.165 52.292 52.037 0.150 0.000 0.770 221 A CB 0.008 19.039 19.000 0.052 0.000 1.011 221 A HN 0.296 nan 8.150 nan 0.000 0.494 222 T N -0.173 114.441 114.554 0.099 0.000 2.907 222 T HA 0.662 5.012 4.350 0.001 0.000 0.292 222 T C -2.240 172.495 174.700 0.058 0.000 1.043 222 T CA -1.685 60.389 62.100 -0.043 0.000 1.003 222 T CB 2.096 70.781 68.868 -0.304 0.000 1.084 222 T HN 0.299 nan 8.240 nan 0.000 0.483 223 P HA -0.042 nan 4.420 nan 0.000 0.220 223 P C 0.924 178.288 177.300 0.107 0.000 1.148 223 P CA 1.055 64.237 63.100 0.137 0.000 0.803 223 P CB 0.249 32.024 31.700 0.125 0.000 0.782 224 E N -0.480 119.732 120.200 0.020 0.000 2.051 224 E HA -0.190 4.160 4.350 0.001 0.000 0.192 224 E C 2.137 178.759 176.600 0.036 0.000 0.991 224 E CA 1.283 57.675 56.400 -0.014 0.000 0.799 224 E CB -1.192 28.482 29.700 -0.044 0.000 0.748 224 E HN 0.523 nan 8.360 nan 0.000 0.449 225 H N -0.747 118.348 119.070 0.043 0.000 2.353 225 H HA -0.110 4.447 4.556 0.001 0.000 0.298 225 H C 2.210 177.621 175.328 0.139 0.000 1.103 225 H CA 0.530 56.615 56.048 0.061 0.000 1.293 225 H CB -0.270 29.664 29.762 0.286 0.000 1.372 225 H HN 0.306 nan 8.280 nan 0.000 0.501 226 G N 1.130 110.140 108.800 0.350 0.000 2.513 226 G HA2 -0.370 3.590 3.960 0.001 0.000 0.219 226 G HA3 -0.370 3.590 3.960 0.001 0.000 0.219 226 G C 1.569 176.464 174.900 -0.008 0.000 1.160 226 G CA 1.110 46.398 45.100 0.313 0.000 0.767 226 G HN 0.336 nan 8.290 nan 0.000 0.571 227 K N 0.067 120.168 120.400 -0.499 0.000 2.063 227 K HA -0.150 4.170 4.320 0.001 0.000 0.208 227 K C 2.674 179.080 176.600 -0.324 0.000 1.048 227 K CA 1.622 57.327 56.287 -0.970 0.000 0.928 227 K CB -0.198 31.772 32.500 -0.883 0.000 0.713 227 K HN 0.435 nan 8.250 nan 0.000 0.442 228 Q N -0.638 119.033 119.800 -0.215 0.000 2.084 228 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 228 Q C 1.995 177.890 176.000 -0.175 0.000 0.978 228 Q CA 1.792 57.463 55.803 -0.220 0.000 0.844 228 Q CB -0.139 28.397 28.738 -0.336 0.000 0.898 228 Q HN 0.270 nan 8.270 nan 0.000 0.426 229 F N -0.851 119.137 119.950 0.063 0.000 2.146 229 F HA -0.211 4.316 4.527 0.001 0.000 0.298 229 F C 2.183 178.027 175.800 0.075 0.000 1.096 229 F CA 1.069 59.154 58.000 0.141 0.000 1.275 229 F CB -0.818 38.331 39.000 0.248 0.000 1.008 229 F HN 0.113 nan 8.300 nan 0.000 0.480 230 Y N 1.377 121.726 120.300 0.082 0.000 2.081 230 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 230 Y C 2.219 178.129 175.900 0.018 0.000 1.163 230 Y CA 2.075 60.176 58.100 0.002 0.000 1.135 230 Y CB -0.621 37.860 38.460 0.035 0.000 0.970 230 Y HN -0.025 nan 8.280 nan 0.000 0.498 231 D N 0.075 120.513 120.400 0.062 0.000 2.117 231 D HA -0.176 4.465 4.640 0.001 0.000 0.197 231 D C 2.347 178.623 176.300 -0.039 0.000 0.987 231 D CA 1.626 55.624 54.000 -0.005 0.000 0.829 231 D CB -0.449 40.370 40.800 0.033 0.000 0.961 231 D HN 0.414 nan 8.370 nan 0.000 0.460 232 L N 0.590 121.818 121.223 0.008 0.000 2.027 232 L HA -0.132 4.209 4.340 0.001 0.000 0.206 232 L C 2.551 179.465 176.870 0.075 0.000 1.074 232 L CA 1.174 56.043 54.840 0.049 0.000 0.745 232 L CB -0.433 41.675 42.059 0.082 0.000 0.898 232 L HN -0.025 nan 8.230 nan 0.000 0.433 233 A N -0.323 122.556 122.820 0.098 0.000 1.877 233 A HA -0.146 4.174 4.320 0.001 0.000 0.216 233 A C 2.326 179.908 177.584 -0.003 0.000 1.186 233 A CA 1.787 53.893 52.037 0.116 0.000 0.620 233 A CB -0.851 18.235 19.000 0.142 0.000 0.822 233 A HN 0.184 nan 8.150 nan 0.000 0.443 234 V N 0.263 120.071 119.914 -0.177 0.000 2.343 234 V HA -0.275 3.845 4.120 0.001 0.000 0.247 234 V C 2.532 178.592 176.094 -0.057 0.000 1.051 234 V CA 2.411 64.594 62.300 -0.196 0.000 1.036 234 V CB -0.692 30.875 31.823 -0.427 0.000 0.654 234 V HN 0.695 nan 8.190 nan 0.000 0.451 235 K N 0.141 120.522 120.400 -0.033 0.000 2.009 235 K HA -0.283 4.037 4.320 0.001 0.000 0.210 235 K C 2.254 178.882 176.600 0.047 0.000 1.049 235 K CA 2.297 58.593 56.287 0.014 0.000 0.929 235 K CB -0.186 32.325 32.500 0.018 0.000 0.714 235 K HN 0.545 nan 8.250 nan 0.000 0.440 236 E N 0.243 120.482 120.200 0.065 0.000 2.072 236 E HA -0.137 4.214 4.350 0.001 0.000 0.191 236 E C 2.010 178.685 176.600 0.125 0.000 0.985 236 E CA 0.981 57.436 56.400 0.092 0.000 0.801 236 E CB 0.047 29.810 29.700 0.106 0.000 0.750 236 E HN 0.321 nan 8.360 nan 0.000 0.452 237 L N 0.329 121.639 121.223 0.146 0.000 2.291 237 L HA -0.076 4.264 4.340 0.001 0.000 0.214 237 L C 2.447 179.433 176.870 0.193 0.000 1.120 237 L CA 0.435 55.412 54.840 0.229 0.000 0.799 237 L CB -0.183 42.032 42.059 0.258 0.000 0.925 237 L HN 0.113 nan 8.230 nan 0.000 0.446 238 S N 0.176 115.944 115.700 0.114 0.000 2.355 238 S HA -0.118 4.352 4.470 0.001 0.000 0.222 238 S C 1.733 176.397 174.600 0.106 0.000 1.031 238 S CA 1.124 59.383 58.200 0.099 0.000 0.993 238 S CB -0.218 63.019 63.200 0.062 0.000 0.859 238 S HN 0.475 nan 8.310 nan 0.000 0.453 239 N N 1.408 120.160 118.700 0.087 0.000 2.166 239 N HA -0.050 4.690 4.740 0.001 0.000 0.186 239 N C 1.905 177.457 175.510 0.070 0.000 1.019 239 N CA 1.242 54.333 53.050 0.069 0.000 0.856 239 N CB -0.879 37.644 38.487 0.061 0.000 0.993 239 N HN 0.472 nan 8.380 nan 0.000 0.426 240 G N 0.173 109.041 108.800 0.113 0.000 2.433 240 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 240 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 240 G C 1.508 176.386 174.900 -0.036 0.000 1.186 240 G CA 0.719 45.906 45.100 0.145 0.000 0.779 240 G HN 0.333 nan 8.290 nan 0.000 0.543 241 Y N 1.267 121.327 120.300 -0.400 0.000 2.081 241 Y HA -0.155 4.395 4.550 0.001 0.000 0.280 241 Y C 2.623 178.387 175.900 -0.227 0.000 1.163 241 Y CA 1.771 59.454 58.100 -0.696 0.000 1.135 241 Y CB -0.412 37.737 38.460 -0.518 0.000 0.970 241 Y HN 0.117 nan 8.280 nan 0.000 0.498 242 L N -0.022 121.110 121.223 -0.151 0.000 2.046 242 L HA -0.203 4.138 4.340 0.001 0.000 0.208 242 L C 2.596 179.370 176.870 -0.160 0.000 1.077 242 L CA 1.840 56.580 54.840 -0.166 0.000 0.747 242 L CB -0.650 41.404 42.059 -0.009 0.000 0.896 242 L HN 0.331 nan 8.230 nan 0.000 0.432 243 E N 0.124 120.283 120.200 -0.068 0.000 2.051 243 E HA -0.280 4.071 4.350 0.001 0.000 0.192 243 E C 2.153 178.752 176.600 -0.001 0.000 0.991 243 E CA 1.443 57.833 56.400 -0.017 0.000 0.799 243 E CB -0.103 29.621 29.700 0.040 0.000 0.748 243 E HN 0.350 nan 8.360 nan 0.000 0.449 244 F N 1.335 121.176 119.950 -0.182 0.000 2.075 244 F HA -0.196 4.332 4.527 0.001 0.000 0.297 244 F C 2.185 177.852 175.800 -0.222 0.000 1.113 244 F CA 1.826 59.733 58.000 -0.155 0.000 1.218 244 F CB -0.739 38.195 39.000 -0.110 0.000 0.984 244 F HN 0.018 nan 8.300 nan 0.000 0.472 245 V N -1.125 118.412 119.914 -0.629 0.000 2.667 245 V HA -0.177 3.943 4.120 0.001 0.000 0.252 245 V C 1.489 177.324 176.094 -0.431 0.000 1.065 245 V CA 2.276 64.153 62.300 -0.705 0.000 1.083 245 V CB -1.379 29.997 31.823 -0.745 0.000 0.692 245 V HN 0.398 nan 8.190 nan 0.000 0.468 246 N N 1.121 119.638 118.700 -0.304 0.000 2.412 246 N HA 0.432 5.172 4.740 0.001 0.000 0.184 246 N C 0.726 176.146 175.510 -0.151 0.000 1.101 246 N CA 0.527 53.461 53.050 -0.193 0.000 0.881 246 N CB 0.068 38.473 38.487 -0.137 0.000 0.969 246 N HN 0.701 nan 8.380 nan 0.000 0.459 247 A N 1.078 123.804 122.820 -0.157 0.000 2.332 247 A HA 0.209 4.530 4.320 0.001 0.000 0.258 247 A C 0.178 177.697 177.584 -0.108 0.000 1.087 247 A CA -0.657 51.326 52.037 -0.089 0.000 0.802 247 A CB 0.248 19.237 19.000 -0.017 0.000 1.042 247 A HN 0.309 nan 8.150 nan 0.000 0.489 248 D N 0.000 120.362 120.400 -0.063 0.000 6.856 248 D HA 0.000 4.641 4.640 0.001 0.000 0.175 248 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 248 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683