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 1ywb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 c N 2.520 121.116 118.600 -0.008 0.000 2.325 2 c HA 0.623 5.193 4.570 0.001 0.000 0.347 2 c C 1.745 175.869 174.090 0.056 0.000 1.263 2 c CA 0.481 56.824 56.329 0.022 0.000 1.806 2 c CB -0.271 42.269 42.510 0.050 0.000 2.405 2 c HN 1.047 nan 8.230 nan 0.000 0.537 3 T N -1.419 113.172 114.554 0.061 0.000 3.004 3 T HA 0.185 4.535 4.350 0.001 0.000 0.266 3 T C 0.211 174.937 174.700 0.044 0.000 0.986 3 T CA 0.001 62.131 62.100 0.051 0.000 0.902 3 T CB 0.155 69.049 68.868 0.044 0.000 1.118 3 T HN 0.493 nan 8.240 nan 0.000 0.522 4 K N 2.737 123.160 120.400 0.039 0.000 2.292 4 K HA 0.447 4.768 4.320 0.001 0.000 0.257 4 K C -1.149 175.373 176.600 -0.130 0.000 0.940 4 K CA -0.613 55.654 56.287 -0.033 0.000 0.811 4 K CB 1.690 34.172 32.500 -0.030 0.000 1.120 4 K HN 0.072 nan 8.250 nan 0.000 0.428 5 N N 1.905 120.545 118.700 -0.100 0.000 2.645 5 N HA 0.151 4.892 4.740 0.001 0.000 0.233 5 N C -0.924 174.492 175.510 -0.158 0.000 1.058 5 N CA -0.236 52.747 53.050 -0.113 0.000 0.942 5 N CB 0.393 38.849 38.487 -0.051 0.000 1.210 5 N HN 0.602 nan 8.380 nan 0.000 0.512 6 A N 3.810 126.448 122.820 -0.302 0.000 2.462 6 A HA 0.309 4.630 4.320 0.001 0.000 0.243 6 A C 0.226 177.735 177.584 -0.125 0.000 1.076 6 A CA -0.226 51.670 52.037 -0.235 0.000 0.773 6 A CB 0.123 18.904 19.000 -0.366 0.000 1.010 6 A HN 0.594 nan 8.150 nan 0.000 0.493 7 I N 1.905 122.432 120.570 -0.072 0.000 2.331 7 I HA 0.370 4.540 4.170 0.001 0.000 0.292 7 I C 1.006 177.082 176.117 -0.067 0.000 0.998 7 I CA -0.242 61.023 61.300 -0.058 0.000 1.267 7 I CB 0.571 38.553 38.000 -0.031 0.000 1.386 7 I HN 0.738 nan 8.210 nan 0.000 0.476 8 A N 6.171 128.937 122.820 -0.091 0.000 2.386 8 A HA 0.152 4.473 4.320 0.001 0.000 0.248 8 A C 0.465 178.012 177.584 -0.061 0.000 1.082 8 A CA -0.328 51.629 52.037 -0.134 0.000 0.789 8 A CB 0.192 19.089 19.000 -0.173 0.000 1.025 8 A HN 0.788 nan 8.150 nan 0.000 0.490 9 Q N 0.734 120.496 119.800 -0.062 0.000 2.286 9 Q HA 0.062 4.403 4.340 0.001 0.000 0.290 9 Q C -0.383 175.677 176.000 0.100 0.000 1.049 9 Q CA 0.390 56.226 55.803 0.055 0.000 0.923 9 Q CB 0.208 29.015 28.738 0.115 0.000 1.183 9 Q HN 0.708 nan 8.270 nan 0.000 0.383 10 T N 3.416 118.025 114.554 0.093 0.000 2.888 10 T HA 0.252 4.602 4.350 0.001 0.000 0.301 10 T C 0.843 175.618 174.700 0.124 0.000 1.001 10 T CA 0.745 62.900 62.100 0.092 0.000 1.147 10 T CB 0.439 69.347 68.868 0.067 0.000 0.931 10 T HN 0.940 nan 8.240 nan 0.000 0.541 11 G N 2.956 111.832 108.800 0.127 0.000 2.160 11 G HA2 -0.259 3.702 3.960 0.001 0.000 0.251 11 G HA3 -0.259 3.702 3.960 0.001 0.000 0.251 11 G C 0.070 175.072 174.900 0.171 0.000 1.008 11 G CA -0.246 44.928 45.100 0.123 0.000 0.724 11 G HN 0.777 nan 8.290 nan 0.000 0.514 12 F N 1.324 121.308 119.950 0.056 0.000 2.623 12 F HA 0.336 4.864 4.527 0.001 0.000 0.383 12 F C 0.502 176.361 175.800 0.099 0.000 1.077 12 F CA -0.670 57.369 58.000 0.065 0.000 1.268 12 F CB 0.590 39.627 39.000 0.062 0.000 1.053 12 F HN 0.130 nan 8.300 nan 0.000 0.571 13 N N 6.242 124.624 118.700 -0.530 0.000 2.678 13 N HA 0.061 4.801 4.740 0.001 0.000 0.231 13 N C 0.783 175.842 175.510 -0.752 0.000 1.038 13 N CA -0.240 52.548 53.050 -0.436 0.000 0.932 13 N CB 0.627 39.016 38.487 -0.163 0.000 1.176 13 N HN 0.833 nan 8.380 nan 0.000 0.511 14 K N 1.965 121.991 120.400 -0.624 0.000 2.057 14 K HA -0.095 4.226 4.320 0.001 0.000 0.207 14 K C 0.242 176.922 176.600 0.133 0.000 1.049 14 K CA 1.112 57.258 56.287 -0.236 0.000 0.931 14 K CB 0.119 32.715 32.500 0.160 0.000 0.714 14 K HN 0.147 nan 8.250 nan 0.000 0.440 15 D N 1.278 121.709 120.400 0.051 0.000 2.178 15 D HA -0.072 4.569 4.640 0.001 0.000 0.202 15 D C 1.712 178.070 176.300 0.097 0.000 0.974 15 D CA 1.066 55.126 54.000 0.100 0.000 0.841 15 D CB 0.042 40.870 40.800 0.046 0.000 0.953 15 D HN 0.329 nan 8.370 nan 0.000 0.478 16 K N -0.474 119.954 120.400 0.047 0.000 2.057 16 K HA -0.139 4.181 4.320 0.001 0.000 0.206 16 K C 2.119 178.792 176.600 0.122 0.000 1.050 16 K CA 0.627 56.948 56.287 0.056 0.000 0.935 16 K CB -0.180 32.344 32.500 0.039 0.000 0.715 16 K HN 0.182 nan 8.250 nan 0.000 0.439 17 Y N 0.360 120.701 120.300 0.067 0.000 2.163 17 Y HA -0.125 4.426 4.550 0.001 0.000 0.288 17 Y C 0.698 176.642 175.900 0.074 0.000 1.136 17 Y CA 1.300 59.501 58.100 0.167 0.000 1.147 17 Y CB 0.110 38.653 38.460 0.139 0.000 0.987 17 Y HN -0.137 nan 8.280 nan 0.000 0.509 18 F N 2.038 122.164 119.950 0.293 0.000 2.752 18 F HA 0.153 4.681 4.527 0.000 0.000 0.332 18 F C 0.843 176.672 175.800 0.049 0.000 1.188 18 F CA -0.414 57.686 58.000 0.166 0.000 1.296 18 F CB -0.578 38.528 39.000 0.178 0.000 1.526 18 F HN 0.236 nan 8.300 nan 0.000 0.576 19 N N -0.145 118.605 118.700 0.085 0.000 2.236 19 N HA 0.160 4.900 4.740 0.001 0.000 0.196 19 N C 1.486 176.984 175.510 -0.020 0.000 1.114 19 N CA 0.650 53.710 53.050 0.017 0.000 0.859 19 N CB 0.456 38.919 38.487 -0.040 0.000 0.982 19 N HN 0.439 nan 8.380 nan 0.000 0.493 20 G N -0.334 108.457 108.800 -0.015 0.000 2.195 20 G HA2 -0.276 3.685 3.960 0.001 0.000 0.246 20 G HA3 -0.276 3.685 3.960 0.001 0.000 0.246 20 G C -0.293 174.545 174.900 -0.103 0.000 0.984 20 G CA 0.296 45.376 45.100 -0.033 0.000 0.633 20 G HN 0.606 nan 8.290 nan 0.000 0.525 21 D N -0.388 119.897 120.400 -0.192 0.000 2.466 21 D HA 0.598 5.239 4.640 0.001 0.000 0.262 21 D C 0.683 176.763 176.300 -0.368 0.000 1.177 21 D CA -0.289 53.542 54.000 -0.281 0.000 1.035 21 D CB 1.439 42.027 40.800 -0.353 0.000 1.105 21 D HN 0.210 nan 8.370 nan 0.000 0.551 22 V N 1.034 120.687 119.914 -0.434 0.000 2.539 22 V HA 0.367 4.488 4.120 0.001 0.000 0.292 22 V C -0.633 175.040 176.094 -0.702 0.000 1.045 22 V CA -0.490 61.511 62.300 -0.499 0.000 0.945 22 V CB 1.234 32.744 31.823 -0.521 0.000 0.993 22 V HN 0.464 nan 8.190 nan 0.000 0.464 23 W N 2.971 123.962 121.300 -0.515 0.000 2.587 23 W HA 0.635 5.296 4.660 0.002 0.000 0.324 23 W C -0.955 175.246 176.519 -0.530 0.000 1.040 23 W CA -0.508 56.590 57.345 -0.411 0.000 1.222 23 W CB 1.358 30.678 29.460 -0.232 0.000 1.381 23 W HN 0.448 nan 8.180 nan 0.000 0.483 24 Y N 1.829 122.205 120.300 0.127 0.000 2.342 24 Y HA 0.455 5.005 4.550 0.001 0.000 0.334 24 Y C 0.345 176.299 175.900 0.089 0.000 1.067 24 Y CA -1.278 56.798 58.100 -0.041 0.000 1.128 24 Y CB 0.798 39.177 38.460 -0.135 0.000 1.200 24 Y HN -0.025 nan 8.280 nan 0.000 0.464 25 V N 3.091 123.130 119.914 0.208 0.000 2.439 25 V HA 0.033 4.154 4.120 0.001 0.000 0.271 25 V C 0.868 177.132 176.094 0.284 0.000 1.040 25 V CA 0.557 62.998 62.300 0.236 0.000 1.002 25 V CB 0.595 32.536 31.823 0.198 0.000 1.000 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.298 115.023 114.554 0.285 0.000 3.015 26 T HA 0.216 4.566 4.350 0.001 0.000 0.250 26 T C 0.150 175.019 174.700 0.281 0.000 1.057 26 T CA 0.094 62.354 62.100 0.266 0.000 1.066 26 T CB 0.171 69.179 68.868 0.233 0.000 0.959 26 T HN 0.641 nan 8.240 nan 0.000 0.488 27 D N -0.022 120.577 120.400 0.332 0.000 2.736 27 D HA 0.553 5.194 4.640 0.001 0.000 0.223 27 D C -1.562 175.022 176.300 0.473 0.000 1.231 27 D CA -0.844 53.342 54.000 0.309 0.000 0.818 27 D CB 1.567 42.547 40.800 0.299 0.000 1.587 27 D HN 0.475 nan 8.370 nan 0.000 0.463 28 Y N -0.182 120.287 120.300 0.281 0.000 2.615 28 Y HA 0.839 5.389 4.550 0.000 0.000 0.341 28 Y C -2.051 173.694 175.900 -0.258 0.000 1.089 28 Y CA -1.508 56.660 58.100 0.114 0.000 1.049 28 Y CB 1.318 39.797 38.460 0.031 0.000 1.296 28 Y HN 0.398 nan 8.280 nan 0.000 0.470 29 L N 2.790 123.819 121.223 -0.323 0.000 2.516 29 L HA 0.491 4.831 4.340 0.001 0.000 0.267 29 L C -1.889 174.900 176.870 -0.135 0.000 0.957 29 L CA -0.300 54.228 54.840 -0.519 0.000 0.860 29 L CB 1.821 43.122 42.059 -1.263 0.000 1.265 29 L HN 0.873 nan 8.230 nan 0.000 0.403 30 D N 4.389 124.753 120.400 -0.059 0.000 2.233 30 D HA 0.291 4.931 4.640 0.001 0.000 0.240 30 D C 1.044 177.323 176.300 -0.035 0.000 1.074 30 D CA -0.293 53.680 54.000 -0.046 0.000 0.838 30 D CB 1.708 42.476 40.800 -0.053 0.000 1.124 30 D HN 0.690 nan 8.370 nan 0.000 0.475 31 L N 2.318 123.542 121.223 0.002 0.000 2.265 31 L HA -0.055 4.285 4.340 0.001 0.000 0.215 31 L C 0.710 177.573 176.870 -0.011 0.000 1.117 31 L CA 0.970 55.820 54.840 0.018 0.000 0.782 31 L CB -0.080 42.022 42.059 0.071 0.000 0.914 31 L HN 0.329 nan 8.230 nan 0.000 0.441 32 E N 0.786 120.968 120.200 -0.030 0.000 2.261 32 E HA 0.113 4.464 4.350 0.001 0.000 0.239 32 E C -1.584 174.992 176.600 -0.041 0.000 0.991 32 E CA -1.626 54.752 56.400 -0.036 0.000 0.847 32 E CB 0.920 30.592 29.700 -0.045 0.000 1.223 32 E HN 0.099 nan 8.360 nan 0.000 0.446 33 P HA -0.142 nan 4.420 nan 0.000 0.220 33 P C 0.325 177.610 177.300 -0.025 0.000 1.148 33 P CA 0.931 64.013 63.100 -0.030 0.000 0.803 33 P CB 0.415 32.095 31.700 -0.033 0.000 0.782 34 D N -0.182 120.200 120.400 -0.030 0.000 2.363 34 D HA -0.069 4.572 4.640 0.001 0.000 0.226 34 D C 1.074 177.347 176.300 -0.045 0.000 1.020 34 D CA 0.626 54.608 54.000 -0.030 0.000 0.892 34 D CB -0.458 40.326 40.800 -0.026 0.000 0.900 34 D HN 0.137 nan 8.370 nan 0.000 0.531 35 D N -0.061 120.302 120.400 -0.060 0.000 2.317 35 D HA -0.043 4.598 4.640 0.001 0.000 0.211 35 D C 0.891 177.122 176.300 -0.114 0.000 0.966 35 D CA 0.445 54.394 54.000 -0.085 0.000 0.876 35 D CB 0.560 41.300 40.800 -0.100 0.000 0.927 35 D HN 0.171 nan 8.370 nan 0.000 0.519 36 V N -3.008 116.837 119.914 -0.114 0.000 2.962 36 V HA 0.644 4.765 4.120 0.001 0.000 0.313 36 V C -2.785 173.252 176.094 -0.096 0.000 1.099 36 V CA -2.254 59.936 62.300 -0.184 0.000 0.971 36 V CB 1.851 33.486 31.823 -0.314 0.000 1.028 36 V HN -0.320 nan 8.190 nan 0.000 0.430 37 P HA 0.342 nan 4.420 nan 0.000 0.271 37 P C 0.125 177.504 177.300 0.132 0.000 1.233 37 P CA -0.251 62.872 63.100 0.038 0.000 0.789 37 P CB 0.514 32.289 31.700 0.124 0.000 0.951 38 K N 0.099 120.576 120.400 0.130 0.000 2.365 38 K HA 0.066 4.386 4.320 0.001 0.000 0.197 38 K C 0.292 177.011 176.600 0.198 0.000 1.042 38 K CA 0.703 57.075 56.287 0.142 0.000 0.987 38 K CB 0.207 32.745 32.500 0.063 0.000 0.779 38 K HN 0.299 nan 8.250 nan 0.000 0.484 39 R N 0.167 120.793 120.500 0.210 0.000 2.513 39 R HA 0.372 4.713 4.340 0.001 0.000 0.301 39 R C -1.349 175.123 176.300 0.286 0.000 0.968 39 R CA -0.604 55.623 56.100 0.212 0.000 0.872 39 R CB 1.124 31.487 30.300 0.105 0.000 1.177 39 R HN -0.032 nan 8.270 nan 0.000 0.444 40 Y N -0.103 120.272 120.300 0.125 0.000 2.689 40 Y HA 0.457 5.007 4.550 0.001 0.000 0.333 40 Y C -1.261 174.685 175.900 0.077 0.000 1.208 40 Y CA -0.523 57.584 58.100 0.010 0.000 1.055 40 Y CB 2.115 40.481 38.460 -0.155 0.000 1.304 40 Y HN 0.625 nan 8.280 nan 0.000 0.455 41 c N 2.477 120.970 118.600 -0.177 0.000 2.782 41 c HA 0.971 5.542 4.570 0.001 0.000 0.328 41 c C -0.937 173.178 174.090 0.040 0.000 1.145 41 c CA -0.513 55.868 56.329 0.086 0.000 1.358 41 c CB 0.800 43.379 42.510 0.114 0.000 1.841 41 c HN 0.862 nan 8.230 nan 0.000 0.477 42 A N 1.759 124.730 122.820 0.251 0.000 2.604 42 A HA 1.035 5.355 4.320 0.001 0.000 0.295 42 A C -1.101 176.556 177.584 0.121 0.000 1.067 42 A CA 0.159 52.228 52.037 0.054 0.000 0.683 42 A CB 1.419 20.308 19.000 -0.185 0.000 1.281 42 A HN 2.072 nan 8.150 nan 0.000 0.407 43 A N 0.141 122.999 122.820 0.064 0.000 2.602 43 A HA 0.921 5.241 4.320 0.001 0.000 0.290 43 A C -1.475 176.097 177.584 -0.019 0.000 1.114 43 A CA -0.087 51.910 52.037 -0.067 0.000 0.683 43 A CB 1.124 19.933 19.000 -0.317 0.000 1.281 43 A HN 2.398 nan 8.150 nan 0.000 0.416 44 L N -2.542 118.651 121.223 -0.050 0.000 2.469 44 L HA 1.037 5.378 4.340 0.001 0.000 0.256 44 L C -0.343 176.515 176.870 -0.021 0.000 1.006 44 L CA -0.564 54.284 54.840 0.013 0.000 0.832 44 L CB 1.487 43.574 42.059 0.046 0.000 1.421 44 L HN 1.526 nan 8.230 nan 0.000 0.410 45 A N 0.805 123.631 122.820 0.010 0.000 2.337 45 A HA 1.030 5.350 4.320 0.001 0.000 0.331 45 A C -0.492 177.119 177.584 0.045 0.000 1.137 45 A CA -0.094 51.933 52.037 -0.017 0.000 0.807 45 A CB 1.434 20.418 19.000 -0.026 0.000 1.250 45 A HN 1.730 nan 8.150 nan 0.000 0.468 46 A N 0.581 123.423 122.820 0.037 0.000 2.408 46 A HA 0.885 5.206 4.320 0.001 0.000 0.295 46 A C -0.140 177.565 177.584 0.202 0.000 1.040 46 A CA 0.129 52.249 52.037 0.140 0.000 0.707 46 A CB 1.325 20.308 19.000 -0.029 0.000 1.235 46 A HN 2.389 nan 8.150 nan 0.000 0.418 47 G N -0.111 108.883 108.800 0.323 0.000 2.506 47 G HA2 0.569 4.529 3.960 0.001 0.000 0.292 47 G HA3 0.569 4.529 3.960 0.001 0.000 0.292 47 G C -1.021 173.968 174.900 0.148 0.000 1.425 47 G CA -0.356 44.880 45.100 0.226 0.000 0.788 47 G HN 0.724 nan 8.290 nan 0.000 0.490 48 T N 0.607 115.210 114.554 0.082 0.000 2.799 48 T HA 0.658 5.009 4.350 0.001 0.000 0.286 48 T C 0.108 174.820 174.700 0.019 0.000 0.973 48 T CA 0.327 62.438 62.100 0.018 0.000 1.035 48 T CB 1.380 70.249 68.868 0.001 0.000 0.932 48 T HN 1.255 nan 8.240 nan 0.000 0.469 49 A N 2.556 125.382 122.820 0.010 0.000 2.332 49 A HA 0.661 4.981 4.320 0.001 0.000 0.300 49 A C 0.637 178.223 177.584 0.003 0.000 1.153 49 A CA -0.692 51.351 52.037 0.010 0.000 0.764 49 A CB 0.734 19.743 19.000 0.015 0.000 1.174 49 A HN 0.988 nan 8.150 nan 0.000 0.467 50 S N 1.834 117.535 115.700 0.002 0.000 3.559 50 S HA -0.087 4.384 4.470 0.001 0.000 0.369 50 S C 1.546 176.145 174.600 -0.003 0.000 0.987 50 S CA 1.824 60.024 58.200 0.000 0.000 1.187 50 S CB -1.310 61.891 63.200 0.001 0.000 0.914 50 S HN 2.951 nan 8.310 nan 0.000 0.480 51 G N -0.171 108.626 108.800 -0.005 0.000 2.205 51 G HA2 -0.269 3.692 3.960 0.001 0.000 0.261 51 G HA3 -0.269 3.692 3.960 0.001 0.000 0.261 51 G C -0.178 174.711 174.900 -0.020 0.000 0.980 51 G CA 0.626 45.720 45.100 -0.010 0.000 0.632 51 G HN 0.711 nan 8.290 nan 0.000 0.533 52 K N 0.134 120.522 120.400 -0.020 0.000 2.185 52 K HA 0.607 4.928 4.320 0.001 0.000 0.269 52 K C -0.222 176.347 176.600 -0.052 0.000 0.987 52 K CA -1.142 55.127 56.287 -0.030 0.000 0.865 52 K CB 2.215 34.706 32.500 -0.015 0.000 1.090 52 K HN 0.182 nan 8.250 nan 0.000 0.450 53 L N 3.767 124.931 121.223 -0.099 0.000 2.361 53 L HA 0.140 4.481 4.340 0.001 0.000 0.278 53 L C -0.376 176.424 176.870 -0.117 0.000 1.113 53 L CA 0.776 55.501 54.840 -0.192 0.000 0.849 53 L CB 0.090 41.944 42.059 -0.341 0.000 1.155 53 L HN 0.320 nan 8.230 nan 0.000 0.452 54 K N 4.717 125.096 120.400 -0.035 0.000 2.435 54 K HA 0.575 4.896 4.320 0.001 0.000 0.251 54 K C -1.088 175.590 176.600 0.130 0.000 0.954 54 K CA -0.692 55.623 56.287 0.045 0.000 0.820 54 K CB 2.267 34.800 32.500 0.055 0.000 1.292 54 K HN 0.539 nan 8.250 nan 0.000 0.436 55 E N 0.402 120.676 120.200 0.123 0.000 2.317 55 E HA 0.624 4.975 4.350 0.001 0.000 0.270 55 E C -1.315 175.372 176.600 0.144 0.000 0.885 55 E CA -1.025 55.455 56.400 0.133 0.000 0.760 55 E CB 2.470 32.225 29.700 0.093 0.000 1.227 55 E HN 0.614 nan 8.360 nan 0.000 0.434 56 A N 3.315 126.215 122.820 0.132 0.000 2.343 56 A HA 0.679 5.000 4.320 0.001 0.000 0.316 56 A C -0.968 176.719 177.584 0.171 0.000 1.104 56 A CA -0.569 51.567 52.037 0.165 0.000 0.768 56 A CB 0.513 19.601 19.000 0.148 0.000 1.213 56 A HN 0.502 nan 8.150 nan 0.000 0.456 57 L N 1.546 122.899 121.223 0.216 0.000 2.333 57 L HA 0.623 4.963 4.340 0.001 0.000 0.269 57 L C -0.909 176.101 176.870 0.234 0.000 1.010 57 L CA -0.889 54.055 54.840 0.174 0.000 0.818 57 L CB 1.855 44.001 42.059 0.145 0.000 1.306 57 L HN 0.781 nan 8.230 nan 0.000 0.430 58 Y N 0.798 121.055 120.300 -0.071 0.000 2.406 58 Y HA 0.536 5.087 4.550 0.001 0.000 0.340 58 Y C -1.204 174.505 175.900 -0.318 0.000 0.975 58 Y CA -0.665 57.253 58.100 -0.304 0.000 1.056 58 Y CB 1.344 39.645 38.460 -0.265 0.000 1.210 58 Y HN 0.519 nan 8.280 nan 0.000 0.448 59 H N 4.898 123.248 119.070 -1.201 0.000 2.600 59 H HA 0.494 5.050 4.556 0.001 0.000 0.357 59 H C -1.961 172.559 175.328 -1.347 0.000 1.106 59 H CA -0.752 54.616 56.048 -1.133 0.000 1.193 59 H CB 1.820 30.741 29.762 -1.402 0.000 1.594 59 H HN 0.621 nan 8.280 nan 0.000 0.526 60 Y N 1.872 121.473 120.300 -1.165 0.000 2.362 60 Y HA 0.196 4.747 4.550 0.001 0.000 0.326 60 Y C -1.478 173.801 175.900 -1.035 0.000 1.083 60 Y CA -0.980 56.572 58.100 -0.912 0.000 1.073 60 Y CB 1.487 39.538 38.460 -0.683 0.000 1.211 60 Y HN 0.643 nan 8.280 nan 0.000 0.433 61 D N 8.509 128.207 120.400 -1.170 0.000 2.339 61 D HA 0.238 4.878 4.640 0.001 0.000 0.241 61 D C -1.956 173.761 176.300 -0.973 0.000 1.183 61 D CA -2.104 51.366 54.000 -0.883 0.000 0.859 61 D CB 2.066 42.661 40.800 -0.341 0.000 1.067 61 D HN 0.383 nan 8.370 nan 0.000 0.484 62 P HA -0.040 nan 4.420 nan 0.000 0.233 62 P C 0.749 177.912 177.300 -0.228 0.000 1.167 62 P CA 0.639 63.501 63.100 -0.396 0.000 0.770 62 P CB 0.748 32.403 31.700 -0.075 0.000 0.837 63 K N -0.188 120.093 120.400 -0.199 0.000 2.141 63 K HA 0.010 4.331 4.320 0.001 0.000 0.202 63 K C 2.186 178.717 176.600 -0.116 0.000 1.045 63 K CA 1.825 58.049 56.287 -0.105 0.000 0.971 63 K CB -0.538 31.929 32.500 -0.054 0.000 0.795 63 K HN 0.165 nan 8.250 nan 0.000 0.459 64 T N -1.360 113.103 114.554 -0.152 0.000 3.067 64 T HA -0.012 4.338 4.350 0.001 0.000 0.261 64 T C 0.721 175.341 174.700 -0.133 0.000 1.110 64 T CA 0.234 62.268 62.100 -0.111 0.000 1.113 64 T CB 0.003 68.826 68.868 -0.076 0.000 0.917 64 T HN 0.234 nan 8.240 nan 0.000 0.499 65 Q N 0.156 119.786 119.800 -0.284 0.000 2.424 65 Q HA -0.166 4.174 4.340 0.001 0.000 0.234 65 Q C -0.621 175.297 176.000 -0.137 0.000 0.748 65 Q CA 0.798 56.450 55.803 -0.251 0.000 1.286 65 Q CB -2.103 26.652 28.738 0.028 0.000 1.494 65 Q HN 0.657 nan 8.270 nan 0.000 0.683 66 D N 0.983 121.285 120.400 -0.163 0.000 2.450 66 D HA 0.152 4.792 4.640 0.001 0.000 0.247 66 D C -0.588 175.703 176.300 -0.015 0.000 1.162 66 D CA 1.038 55.031 54.000 -0.012 0.000 0.879 66 D CB 0.695 41.521 40.800 0.043 0.000 1.163 66 D HN 0.041 nan 8.370 nan 0.000 0.472 67 T N 4.250 118.892 114.554 0.145 0.000 2.921 67 T HA 0.621 4.972 4.350 0.001 0.000 0.297 67 T C -0.850 173.972 174.700 0.204 0.000 1.013 67 T CA -0.679 61.475 62.100 0.090 0.000 0.990 67 T CB 0.525 69.532 68.868 0.232 0.000 1.023 67 T HN 0.325 nan 8.240 nan 0.000 0.447 68 F N 0.101 119.998 119.950 -0.089 0.000 2.678 68 F HA 0.771 5.298 4.527 0.001 0.000 0.308 68 F C -2.014 173.752 175.800 -0.057 0.000 1.118 68 F CA -1.683 56.320 58.000 0.005 0.000 0.959 68 F CB 0.892 39.883 39.000 -0.014 0.000 1.305 68 F HN 0.429 nan 8.300 nan 0.000 0.443 69 Y N 0.328 120.813 120.300 0.308 0.000 2.487 69 Y HA 0.652 5.203 4.550 0.001 0.000 0.337 69 Y C -0.815 175.250 175.900 0.276 0.000 1.076 69 Y CA -0.499 57.763 58.100 0.271 0.000 1.115 69 Y CB 2.129 40.730 38.460 0.235 0.000 1.235 69 Y HN 0.658 nan 8.280 nan 0.000 0.468 70 D N 0.183 120.830 120.400 0.410 0.000 2.645 70 D HA 0.652 5.292 4.640 0.001 0.000 0.228 70 D C -1.555 174.925 176.300 0.301 0.000 1.148 70 D CA -0.491 53.713 54.000 0.340 0.000 0.860 70 D CB 2.503 43.479 40.800 0.293 0.000 1.548 70 D HN 0.137 nan 8.370 nan 0.000 0.460 71 V N 1.171 121.251 119.914 0.277 0.000 2.604 71 V HA 0.703 4.824 4.120 0.001 0.000 0.305 71 V C -0.675 175.566 176.094 0.246 0.000 1.043 71 V CA -0.503 61.931 62.300 0.223 0.000 0.888 71 V CB 1.869 33.788 31.823 0.160 0.000 0.995 71 V HN 0.629 nan 8.190 nan 0.000 0.429 72 S N 3.083 118.914 115.700 0.218 0.000 2.536 72 S HA 0.579 5.049 4.470 0.001 0.000 0.287 72 S C -0.915 173.744 174.600 0.098 0.000 1.101 72 S CA -0.904 57.413 58.200 0.196 0.000 0.950 72 S CB 1.863 65.221 63.200 0.262 0.000 1.056 72 S HN 0.788 nan 8.310 nan 0.000 0.481 73 E N 1.536 121.770 120.200 0.058 0.000 2.174 73 E HA 0.457 4.808 4.350 0.001 0.000 0.282 73 E C -1.220 175.372 176.600 -0.014 0.000 0.992 73 E CA -0.694 55.715 56.400 0.014 0.000 0.803 73 E CB 0.816 30.522 29.700 0.010 0.000 1.090 73 E HN 0.205 nan 8.360 nan 0.000 0.396 74 L N 3.326 124.524 121.223 -0.042 0.000 2.289 74 L HA 0.210 4.551 4.340 0.001 0.000 0.285 74 L C -0.041 176.838 176.870 0.015 0.000 1.049 74 L CA -0.399 54.420 54.840 -0.035 0.000 0.804 74 L CB 1.028 43.009 42.059 -0.129 0.000 1.195 74 L HN 0.414 nan 8.230 nan 0.000 0.428 75 Q N 1.959 121.800 119.800 0.070 0.000 2.235 75 Q HA 0.518 4.858 4.340 0.001 0.000 0.256 75 Q C -0.831 175.280 176.000 0.186 0.000 0.951 75 Q CA -0.734 55.119 55.803 0.083 0.000 0.890 75 Q CB 2.334 31.087 28.738 0.026 0.000 1.279 75 Q HN 0.307 nan 8.270 nan 0.000 0.444 76 V N 3.153 123.154 119.914 0.146 0.000 2.432 76 V HA 0.089 4.209 4.120 0.001 0.000 0.275 76 V C 0.984 177.075 176.094 -0.004 0.000 1.043 76 V CA -0.211 62.157 62.300 0.113 0.000 0.925 76 V CB 1.108 32.999 31.823 0.113 0.000 0.985 76 V HN 0.678 nan 8.190 nan 0.000 0.466 77 E N 2.544 122.692 120.200 -0.088 0.000 2.166 77 E HA 0.132 4.482 4.350 0.001 0.000 0.192 77 E C 0.714 177.259 176.600 -0.092 0.000 0.967 77 E CA 0.804 57.156 56.400 -0.081 0.000 0.840 77 E CB 0.578 30.232 29.700 -0.077 0.000 0.795 77 E HN 0.828 nan 8.360 nan 0.000 0.470 78 S N -0.646 114.962 115.700 -0.154 0.000 2.655 78 S HA 0.320 4.791 4.470 0.001 0.000 0.266 78 S C -1.005 173.506 174.600 -0.148 0.000 1.149 78 S CA -1.029 57.107 58.200 -0.108 0.000 0.818 78 S CB 0.961 64.113 63.200 -0.081 0.000 1.130 78 S HN 0.027 nan 8.310 nan 0.000 0.476 79 L N 2.229 123.430 121.223 -0.037 0.000 2.513 79 L HA 0.545 4.885 4.340 0.001 0.000 0.272 79 L C 1.405 178.267 176.870 -0.013 0.000 1.187 79 L CA 2.278 57.160 54.840 0.069 0.000 0.895 79 L CB -0.417 41.735 42.059 0.154 0.000 1.147 79 L HN 1.731 nan 8.230 nan 0.000 0.483 80 G N 3.168 111.963 108.800 -0.009 0.000 2.162 80 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 80 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 80 G C 0.352 174.960 174.900 -0.487 0.000 0.976 80 G CA 0.502 45.383 45.100 -0.366 0.000 0.655 80 G HN 0.749 nan 8.290 nan 0.000 0.533 81 K N -0.202 119.725 120.400 -0.787 0.000 2.507 81 K HA 0.677 4.997 4.320 0.001 0.000 0.252 81 K C -1.085 175.064 176.600 -0.752 0.000 0.943 81 K CA -0.885 55.086 56.287 -0.527 0.000 0.808 81 K CB 1.094 33.438 32.500 -0.260 0.000 1.142 81 K HN 0.135 nan 8.250 nan 0.000 0.426 82 Y N 0.207 120.601 120.300 0.157 0.000 2.576 82 Y HA 0.429 4.980 4.550 0.002 0.000 0.346 82 Y C -0.177 175.801 175.900 0.130 0.000 1.018 82 Y CA -0.944 57.244 58.100 0.145 0.000 1.050 82 Y CB 2.615 41.196 38.460 0.201 0.000 1.280 82 Y HN 0.328 nan 8.280 nan 0.000 0.474 83 T N 1.814 116.490 114.554 0.204 0.000 2.812 83 T HA 0.748 5.098 4.350 0.001 0.000 0.282 83 T C -0.856 173.859 174.700 0.025 0.000 0.990 83 T CA -0.719 61.453 62.100 0.121 0.000 0.960 83 T CB 0.988 69.875 68.868 0.032 0.000 0.948 83 T HN 0.731 nan 8.240 nan 0.000 0.438 84 A N 3.941 126.688 122.820 -0.123 0.000 2.291 84 A HA 0.628 4.948 4.320 0.001 0.000 0.311 84 A C -0.158 177.374 177.584 -0.087 0.000 1.224 84 A CA -0.903 50.957 52.037 -0.295 0.000 0.821 84 A CB 0.450 18.865 19.000 -0.975 0.000 1.172 84 A HN 0.710 nan 8.150 nan 0.000 0.494 85 N N 2.533 121.246 118.700 0.022 0.000 2.408 85 N HA 0.470 5.210 4.740 0.001 0.000 0.257 85 N C -0.805 174.756 175.510 0.085 0.000 1.064 85 N CA 0.256 53.327 53.050 0.035 0.000 0.952 85 N CB 0.798 39.267 38.487 -0.029 0.000 1.093 85 N HN 0.605 nan 8.380 nan 0.000 0.490 86 F N 0.217 120.255 119.950 0.147 0.000 2.470 86 F HA 0.624 5.151 4.527 0.000 0.000 0.329 86 F C 0.227 176.107 175.800 0.134 0.000 1.072 86 F CA -1.248 56.861 58.000 0.182 0.000 0.989 86 F CB 1.064 40.240 39.000 0.293 0.000 1.193 86 F HN 0.175 nan 8.300 nan 0.000 0.481 87 K N 1.698 122.296 120.400 0.330 0.000 2.324 87 K HA 0.430 4.751 4.320 0.001 0.000 0.253 87 K C -1.353 175.429 176.600 0.304 0.000 0.932 87 K CA -1.038 55.388 56.287 0.232 0.000 0.799 87 K CB 2.494 35.075 32.500 0.134 0.000 1.154 87 K HN 0.792 nan 8.250 nan 0.000 0.425 88 K N 2.640 123.203 120.400 0.273 0.000 2.276 88 K HA 0.197 4.517 4.320 0.001 0.000 0.283 88 K C -0.416 176.306 176.600 0.203 0.000 1.044 88 K CA -0.602 55.837 56.287 0.253 0.000 0.944 88 K CB 0.874 33.488 32.500 0.191 0.000 1.012 88 K HN 0.628 nan 8.250 nan 0.000 0.472 89 V N 0.373 120.427 119.914 0.234 0.000 3.040 89 V HA 0.431 4.552 4.120 0.001 0.000 0.312 89 V C -0.644 175.570 176.094 0.201 0.000 1.115 89 V CA -1.150 61.257 62.300 0.179 0.000 0.998 89 V CB 1.611 33.521 31.823 0.146 0.000 1.042 89 V HN 0.939 nan 8.190 nan 0.000 0.433 90 D N 1.447 121.920 120.400 0.123 0.000 2.414 90 D HA 0.150 4.791 4.640 0.001 0.000 0.251 90 D C 1.058 177.317 176.300 -0.068 0.000 1.252 90 D CA 0.022 54.082 54.000 0.099 0.000 0.999 90 D CB 0.586 41.425 40.800 0.066 0.000 1.093 90 D HN 0.847 nan 8.370 nan 0.000 0.515 91 K N -0.843 119.422 120.400 -0.225 0.000 2.362 91 K HA -0.077 4.244 4.320 0.001 0.000 0.200 91 K C 0.457 176.854 176.600 -0.338 0.000 1.046 91 K CA 0.762 56.665 56.287 -0.640 0.000 0.952 91 K CB -0.271 31.889 32.500 -0.567 0.000 0.753 91 K HN 0.142 nan 8.250 nan 0.000 0.466 92 N N 0.382 118.985 118.700 -0.161 0.000 2.270 92 N HA 0.071 4.811 4.740 0.001 0.000 0.198 92 N C 0.617 176.094 175.510 -0.054 0.000 1.117 92 N CA 0.847 53.840 53.050 -0.094 0.000 0.845 92 N CB 1.172 39.626 38.487 -0.055 0.000 0.980 92 N HN 0.555 nan 8.380 nan 0.000 0.486 93 G N 0.575 109.349 108.800 -0.044 0.000 2.175 93 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 93 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 93 G C -0.152 174.763 174.900 0.024 0.000 0.982 93 G CA -0.463 44.637 45.100 0.001 0.000 0.641 93 G HN 0.278 nan 8.290 nan 0.000 0.527 94 N N 0.603 119.316 118.700 0.021 0.000 2.497 94 N HA 0.327 5.068 4.740 0.001 0.000 0.268 94 N C 0.532 176.074 175.510 0.053 0.000 1.171 94 N CA 0.043 53.113 53.050 0.032 0.000 0.948 94 N CB 1.801 40.304 38.487 0.027 0.000 1.069 94 N HN 0.111 nan 8.380 nan 0.000 0.460 95 V N 3.358 123.303 119.914 0.052 0.000 2.521 95 V HA 0.016 4.137 4.120 0.001 0.000 0.286 95 V C 1.476 177.608 176.094 0.063 0.000 1.034 95 V CA 0.300 62.638 62.300 0.064 0.000 1.045 95 V CB 0.720 32.574 31.823 0.053 0.000 0.974 95 V HN 0.640 nan 8.190 nan 0.000 0.480 96 K N 3.256 123.704 120.400 0.080 0.000 2.287 96 K HA 0.279 4.599 4.320 0.001 0.000 0.199 96 K C -0.303 176.334 176.600 0.061 0.000 1.061 96 K CA 0.498 56.828 56.287 0.072 0.000 0.976 96 K CB 0.820 33.374 32.500 0.091 0.000 0.898 96 K HN 0.487 nan 8.250 nan 0.000 0.492 97 V N 1.690 121.648 119.914 0.074 0.000 2.488 97 V HA 0.362 4.482 4.120 0.001 0.000 0.293 97 V C -0.527 175.601 176.094 0.057 0.000 1.027 97 V CA -1.211 61.124 62.300 0.058 0.000 0.862 97 V CB 1.285 33.147 31.823 0.064 0.000 1.008 97 V HN 0.226 nan 8.190 nan 0.000 0.428 98 A N 4.091 126.928 122.820 0.029 0.000 2.386 98 A HA 0.558 4.879 4.320 0.001 0.000 0.246 98 A C 0.370 177.946 177.584 -0.014 0.000 1.089 98 A CA -0.187 51.860 52.037 0.017 0.000 0.790 98 A CB 0.378 19.381 19.000 0.006 0.000 1.042 98 A HN 0.839 nan 8.150 nan 0.000 0.497 99 V N 1.646 121.546 119.914 -0.023 0.000 2.584 99 V HA 0.143 4.264 4.120 0.001 0.000 0.303 99 V C 0.604 176.648 176.094 -0.083 0.000 1.035 99 V CA 1.055 63.312 62.300 -0.072 0.000 1.172 99 V CB -0.028 31.771 31.823 -0.041 0.000 0.896 99 V HN 0.863 nan 8.190 nan 0.000 0.486 100 T N 4.927 119.399 114.554 -0.138 0.000 2.879 100 T HA 0.568 4.919 4.350 0.001 0.000 0.290 100 T C 0.131 174.773 174.700 -0.096 0.000 0.993 100 T CA -0.114 61.923 62.100 -0.105 0.000 0.975 100 T CB 1.517 70.320 68.868 -0.108 0.000 0.981 100 T HN 0.972 nan 8.240 nan 0.000 0.439 101 A N 1.917 124.704 122.820 -0.054 0.000 2.573 101 A HA 0.460 4.780 4.320 0.001 0.000 0.250 101 A C 1.601 179.180 177.584 -0.008 0.000 1.049 101 A CA 0.837 52.854 52.037 -0.033 0.000 0.767 101 A CB -1.003 17.982 19.000 -0.025 0.000 0.965 101 A HN 1.787 nan 8.150 nan 0.000 0.514 102 G N 2.242 111.066 108.800 0.039 0.000 2.176 102 G HA2 -0.213 3.747 3.960 0.001 0.000 0.232 102 G HA3 -0.213 3.747 3.960 0.001 0.000 0.232 102 G C -0.003 174.978 174.900 0.135 0.000 0.986 102 G CA 0.185 45.358 45.100 0.122 0.000 0.643 102 G HN 0.824 nan 8.290 nan 0.000 0.522 103 N N 0.764 119.455 118.700 -0.016 0.000 2.527 103 N HA 0.631 5.371 4.740 0.001 0.000 0.236 103 N C -0.509 174.868 175.510 -0.222 0.000 0.999 103 N CA -0.148 52.744 53.050 -0.263 0.000 0.935 103 N CB 0.576 38.612 38.487 -0.751 0.000 1.132 103 N HN 0.711 nan 8.380 nan 0.000 0.511 104 Y N -0.026 120.381 120.300 0.177 0.000 2.638 104 Y HA 0.665 5.215 4.550 0.000 0.000 0.335 104 Y C -1.606 174.653 175.900 0.599 0.000 1.155 104 Y CA -1.644 56.633 58.100 0.295 0.000 1.046 104 Y CB 0.742 39.242 38.460 0.066 0.000 1.303 104 Y HN 0.299 nan 8.280 nan 0.000 0.460 105 Y N -0.758 119.817 120.300 0.458 0.000 2.512 105 Y HA 0.794 5.344 4.550 0.000 0.000 0.348 105 Y C -0.376 175.784 175.900 0.433 0.000 0.990 105 Y CA -1.043 57.238 58.100 0.302 0.000 1.033 105 Y CB 1.440 40.023 38.460 0.205 0.000 1.259 105 Y HN 0.887 nan 8.280 nan 0.000 0.461 106 T N -0.033 114.833 114.554 0.519 0.000 2.913 106 T HA 0.619 4.969 4.350 0.001 0.000 0.287 106 T C -1.274 173.766 174.700 0.566 0.000 1.008 106 T CA -0.348 62.022 62.100 0.449 0.000 1.067 106 T CB 1.201 70.294 68.868 0.375 0.000 0.996 106 T HN 0.702 nan 8.240 nan 0.000 0.513 107 F N 1.043 121.189 119.950 0.326 0.000 2.653 107 F HA 0.482 5.009 4.527 0.001 0.000 0.327 107 F C -0.915 175.031 175.800 0.243 0.000 1.195 107 F CA -0.357 57.846 58.000 0.338 0.000 0.993 107 F CB 1.932 41.210 39.000 0.463 0.000 1.259 107 F HN 0.790 nan 8.300 nan 0.000 0.478 108 T N 5.542 119.980 114.554 -0.193 0.000 2.812 108 T HA 0.453 4.804 4.350 0.001 0.000 0.282 108 T C -0.960 173.476 174.700 -0.439 0.000 0.990 108 T CA -0.593 61.382 62.100 -0.208 0.000 0.960 108 T CB 1.699 70.498 68.868 -0.115 0.000 0.948 108 T HN 0.268 nan 8.240 nan 0.000 0.438 109 V N 5.452 125.070 119.914 -0.493 0.000 2.339 109 V HA 0.174 4.295 4.120 0.001 0.000 0.261 109 V C 1.172 177.012 176.094 -0.425 0.000 1.058 109 V CA -0.149 61.773 62.300 -0.631 0.000 0.897 109 V CB 0.332 31.504 31.823 -1.084 0.000 1.052 109 V HN 0.969 nan 8.190 nan 0.000 0.480 110 M N 3.985 123.458 119.600 -0.212 0.000 2.419 110 M HA 0.135 4.615 4.480 0.001 0.000 0.264 110 M C 0.223 176.561 176.300 0.063 0.000 1.082 110 M CA 1.313 56.580 55.300 -0.055 0.000 1.119 110 M CB 0.203 32.828 32.600 0.042 0.000 1.398 110 M HN 0.696 nan 8.290 nan 0.000 0.453 111 Y N -0.636 119.606 120.300 -0.097 0.000 2.565 111 Y HA 0.597 5.148 4.550 0.000 0.000 0.330 111 Y C -2.190 173.715 175.900 0.009 0.000 1.150 111 Y CA -1.460 56.630 58.100 -0.017 0.000 1.055 111 Y CB 0.932 39.385 38.460 -0.012 0.000 1.337 111 Y HN -0.100 nan 8.280 nan 0.000 0.457 112 A N 3.971 126.221 122.820 -0.950 0.000 2.589 112 A HA 0.703 5.023 4.320 0.001 0.000 0.296 112 A C -1.859 175.382 177.584 -0.572 0.000 1.062 112 A CA -0.075 51.500 52.037 -0.770 0.000 0.686 112 A CB 1.481 20.473 19.000 -0.013 0.000 1.282 112 A HN 1.004 nan 8.150 nan 0.000 0.404 113 D N -0.750 119.481 120.400 -0.281 0.000 2.837 113 D HA 0.349 4.989 4.640 0.001 0.000 0.294 113 D C -0.159 176.238 176.300 0.162 0.000 1.158 113 D CA -0.216 53.801 54.000 0.027 0.000 1.073 113 D CB 0.055 40.926 40.800 0.119 0.000 1.419 113 D HN 0.210 nan 8.370 nan 0.000 0.584 114 D N -0.761 119.715 120.400 0.125 0.000 2.264 114 D HA -0.043 4.598 4.640 0.001 0.000 0.208 114 D C 0.834 177.181 176.300 0.078 0.000 0.966 114 D CA 1.116 55.170 54.000 0.090 0.000 0.864 114 D CB 0.205 41.027 40.800 0.037 0.000 0.933 114 D HN 0.233 nan 8.370 nan 0.000 0.499 115 S N -0.766 115.027 115.700 0.155 0.000 2.559 115 S HA 0.072 4.543 4.470 0.001 0.000 0.226 115 S C 0.631 175.449 174.600 0.363 0.000 1.030 115 S CA -0.393 57.894 58.200 0.144 0.000 0.956 115 S CB 1.009 64.269 63.200 0.101 0.000 0.900 115 S HN 0.247 nan 8.310 nan 0.000 0.510 116 S N 0.513 116.482 115.700 0.448 0.000 2.618 116 S HA 0.935 5.405 4.470 0.001 0.000 0.277 116 S C -0.950 173.724 174.600 0.123 0.000 1.138 116 S CA -0.575 57.864 58.200 0.398 0.000 0.844 116 S CB 2.091 65.486 63.200 0.325 0.000 1.127 116 S HN 0.431 nan 8.310 nan 0.000 0.474 117 A N 0.312 123.128 122.820 -0.006 0.000 2.608 117 A HA 0.786 5.106 4.320 0.001 0.000 0.292 117 A C -2.092 175.510 177.584 0.030 0.000 1.066 117 A CA -0.688 51.215 52.037 -0.224 0.000 0.676 117 A CB 1.427 20.082 19.000 -0.576 0.000 1.277 117 A HN 1.539 nan 8.150 nan 0.000 0.413 118 L N 1.764 123.038 121.223 0.085 0.000 2.376 118 L HA 0.861 5.201 4.340 0.001 0.000 0.275 118 L C -0.964 175.900 176.870 -0.011 0.000 0.987 118 L CA -0.465 54.448 54.840 0.121 0.000 0.828 118 L CB 1.295 43.476 42.059 0.203 0.000 1.249 118 L HN 0.888 nan 8.230 nan 0.000 0.409 119 I N 1.364 121.916 120.570 -0.030 0.000 3.002 119 I HA 0.624 4.794 4.170 0.001 0.000 0.310 119 I C -1.084 175.002 176.117 -0.052 0.000 1.087 119 I CA -0.315 60.851 61.300 -0.224 0.000 1.017 119 I CB 1.901 39.564 38.000 -0.562 0.000 1.226 119 I HN 0.683 nan 8.210 nan 0.000 0.443 120 H N 1.792 120.685 119.070 -0.296 0.000 2.538 120 H HA 0.662 5.219 4.556 0.001 0.000 0.353 120 H C -1.618 173.522 175.328 -0.312 0.000 1.109 120 H CA -0.352 55.489 56.048 -0.345 0.000 1.192 120 H CB 2.000 31.559 29.762 -0.338 0.000 1.555 120 H HN 0.886 nan 8.280 nan 0.000 0.518 121 T N 3.610 117.720 114.554 -0.741 0.000 2.909 121 T HA 0.400 4.751 4.350 0.001 0.000 0.299 121 T C -1.463 172.893 174.700 -0.573 0.000 1.073 121 T CA -0.437 61.441 62.100 -0.370 0.000 0.999 121 T CB 0.554 69.385 68.868 -0.061 0.000 1.098 121 T HN 0.654 nan 8.240 nan 0.000 0.477 122 c N 5.904 124.396 118.600 -0.180 0.000 2.381 122 c HA 0.735 5.306 4.570 0.001 0.000 0.328 122 c C -0.472 173.552 174.090 -0.110 0.000 1.190 122 c CA -0.951 55.267 56.329 -0.186 0.000 1.369 122 c CB -0.458 41.988 42.510 -0.106 0.000 2.029 122 c HN 0.944 nan 8.230 nan 0.000 0.448 123 L N 7.277 128.377 121.223 -0.204 0.000 2.305 123 L HA 0.532 4.872 4.340 0.001 0.000 0.281 123 L C -0.324 176.338 176.870 -0.346 0.000 1.085 123 L CA 0.756 55.510 54.840 -0.143 0.000 0.813 123 L CB 0.262 42.225 42.059 -0.160 0.000 1.157 123 L HN 0.645 nan 8.230 nan 0.000 0.436 124 H N 5.107 124.059 119.070 -0.197 0.000 2.539 124 H HA 0.315 4.871 4.556 0.000 0.000 0.332 124 H C -0.905 174.400 175.328 -0.038 0.000 1.031 124 H CA -0.713 55.192 56.048 -0.237 0.000 1.206 124 H CB 1.653 31.048 29.762 -0.610 0.000 1.446 124 H HN 0.525 nan 8.280 nan 0.000 0.496 125 K N 2.756 123.219 120.400 0.105 0.000 2.530 125 K HA 0.321 4.642 4.320 0.001 0.000 0.230 125 K C 0.716 177.364 176.600 0.080 0.000 1.002 125 K CA 0.046 56.416 56.287 0.138 0.000 1.014 125 K CB 0.654 33.233 32.500 0.132 0.000 1.286 125 K HN 0.962 nan 8.250 nan 0.000 0.480 126 G N 3.311 112.160 108.800 0.082 0.000 2.629 126 G HA2 -0.376 3.585 3.960 0.001 0.000 0.313 126 G HA3 -0.376 3.585 3.960 0.001 0.000 0.313 126 G C 0.407 175.360 174.900 0.089 0.000 1.217 126 G CA 0.346 45.489 45.100 0.071 0.000 0.994 126 G HN 0.654 nan 8.290 nan 0.000 0.549 127 N N 1.656 120.393 118.700 0.063 0.000 2.270 127 N HA 0.101 4.842 4.740 0.001 0.000 0.198 127 N C 0.696 176.240 175.510 0.056 0.000 1.117 127 N CA 0.847 53.939 53.050 0.071 0.000 0.845 127 N CB 0.575 39.091 38.487 0.050 0.000 0.980 127 N HN 0.751 nan 8.380 nan 0.000 0.486 128 K N 1.615 122.037 120.400 0.037 0.000 2.110 128 K HA 0.201 4.521 4.320 0.001 0.000 0.263 128 K C -0.936 175.638 176.600 -0.043 0.000 0.975 128 K CA -0.575 55.710 56.287 -0.004 0.000 0.895 128 K CB 1.006 33.494 32.500 -0.020 0.000 1.060 128 K HN -0.074 nan 8.250 nan 0.000 0.448 129 D N 1.934 122.272 120.400 -0.104 0.000 2.493 129 D HA 0.187 4.827 4.640 0.001 0.000 0.239 129 D C -0.064 176.128 176.300 -0.179 0.000 1.049 129 D CA -0.817 53.046 54.000 -0.227 0.000 1.008 129 D CB 0.999 41.565 40.800 -0.390 0.000 1.398 129 D HN 0.445 nan 8.370 nan 0.000 0.513 130 L N 0.471 121.565 121.223 -0.215 0.000 2.872 130 L HA 0.452 4.793 4.340 0.001 0.000 0.245 130 L C 0.772 177.535 176.870 -0.179 0.000 1.211 130 L CA 0.171 54.903 54.840 -0.180 0.000 1.013 130 L CB -0.572 41.374 42.059 -0.189 0.000 1.326 130 L HN 0.898 nan 8.230 nan 0.000 0.525 131 G N 0.246 108.942 108.800 -0.173 0.000 2.829 131 G HA2 -0.218 3.743 3.960 0.001 0.000 0.628 131 G HA3 -0.218 3.743 3.960 0.001 0.000 0.628 131 G C -0.573 174.217 174.900 -0.183 0.000 1.412 131 G CA -0.803 44.214 45.100 -0.139 0.000 0.864 131 G HN 0.273 nan 8.290 nan 0.000 0.544 132 D N 0.157 120.477 120.400 -0.132 0.000 2.358 132 D HA 0.303 4.943 4.640 0.001 0.000 0.258 132 D C 0.055 176.144 176.300 -0.351 0.000 1.223 132 D CA 0.281 54.146 54.000 -0.224 0.000 0.886 132 D CB 1.602 42.402 40.800 0.000 0.000 1.120 132 D HN 0.353 nan 8.370 nan 0.000 0.482 133 L N 4.694 125.575 121.223 -0.570 0.000 2.319 133 L HA 0.293 4.633 4.340 0.001 0.000 0.281 133 L C -1.525 175.062 176.870 -0.471 0.000 1.005 133 L CA -0.659 53.947 54.840 -0.390 0.000 0.828 133 L CB 0.778 42.657 42.059 -0.301 0.000 1.227 133 L HN 0.172 nan 8.230 nan 0.000 0.415 134 Y N 3.699 123.943 120.300 -0.092 0.000 2.361 134 Y HA 0.777 5.327 4.550 -0.000 0.000 0.332 134 Y C 0.373 176.359 175.900 0.143 0.000 1.101 134 Y CA -0.373 57.751 58.100 0.040 0.000 1.137 134 Y CB 1.925 40.457 38.460 0.121 0.000 1.207 134 Y HN 0.717 nan 8.280 nan 0.000 0.463 135 A N 2.150 125.180 122.820 0.350 0.000 2.398 135 A HA 0.695 5.016 4.320 0.001 0.000 0.301 135 A C -1.599 176.177 177.584 0.321 0.000 1.041 135 A CA -0.713 51.529 52.037 0.343 0.000 0.711 135 A CB 0.889 20.000 19.000 0.184 0.000 1.240 135 A HN 0.500 nan 8.150 nan 0.000 0.420 136 V N 3.723 123.853 119.914 0.361 0.000 2.432 136 V HA 0.377 4.497 4.120 0.001 0.000 0.275 136 V C -0.016 176.210 176.094 0.220 0.000 1.043 136 V CA 0.034 62.479 62.300 0.241 0.000 0.925 136 V CB 0.759 32.721 31.823 0.232 0.000 0.985 136 V HN 0.722 nan 8.190 nan 0.000 0.466 137 L N 4.848 126.166 121.223 0.159 0.000 2.330 137 L HA 0.691 5.031 4.340 0.001 0.000 0.271 137 L C -0.065 177.006 176.870 0.335 0.000 1.013 137 L CA -0.541 54.422 54.840 0.205 0.000 0.816 137 L CB 1.814 43.876 42.059 0.005 0.000 1.287 137 L HN 0.582 nan 8.230 nan 0.000 0.435 138 N N 0.238 119.216 118.700 0.463 0.000 2.329 138 N HA 0.302 5.042 4.740 0.001 0.000 0.282 138 N C 0.052 175.817 175.510 0.426 0.000 1.198 138 N CA -0.622 52.701 53.050 0.456 0.000 0.790 138 N CB 2.540 41.193 38.487 0.277 0.000 1.579 138 N HN 0.501 nan 8.380 nan 0.000 0.475 139 R N 0.442 121.046 120.500 0.173 0.000 2.189 139 R HA 0.023 4.363 4.340 0.001 0.000 0.218 139 R C 0.232 176.635 176.300 0.171 0.000 1.074 139 R CA 0.627 56.694 56.100 -0.055 0.000 0.991 139 R CB -0.814 29.335 30.300 -0.251 0.000 0.883 139 R HN 0.480 nan 8.270 nan 0.000 0.457 140 N N 1.536 120.333 118.700 0.162 0.000 2.424 140 N HA 0.013 4.753 4.740 0.001 0.000 0.271 140 N C 0.722 176.233 175.510 0.003 0.000 0.985 140 N CA -0.110 52.982 53.050 0.070 0.000 0.921 140 N CB 1.481 39.987 38.487 0.032 0.000 1.149 140 N HN 0.060 nan 8.380 nan 0.000 0.492 141 K N 1.967 122.167 120.400 -0.333 0.000 2.360 141 K HA -0.047 4.274 4.320 0.001 0.000 0.201 141 K C -0.276 176.240 176.600 -0.140 0.000 1.046 141 K CA 1.196 57.172 56.287 -0.518 0.000 0.945 141 K CB 0.300 32.186 32.500 -1.024 0.000 0.750 141 K HN 0.342 nan 8.250 nan 0.000 0.464 142 D N 0.944 121.297 120.400 -0.078 0.000 2.369 142 D HA 0.136 4.776 4.640 0.001 0.000 0.211 142 D C -0.240 176.074 176.300 0.023 0.000 1.077 142 D CA 0.055 54.048 54.000 -0.013 0.000 0.842 142 D CB 0.745 41.531 40.800 -0.022 0.000 0.947 142 D HN 0.348 nan 8.370 nan 0.000 0.509 143 A N 1.079 123.923 122.820 0.040 0.000 2.454 143 A HA 0.523 4.843 4.320 0.001 0.000 0.260 143 A C 0.622 178.247 177.584 0.068 0.000 1.106 143 A CA -0.314 51.754 52.037 0.053 0.000 0.780 143 A CB 0.407 19.448 19.000 0.068 0.000 1.044 143 A HN 0.154 nan 8.150 nan 0.000 0.498 144 A N 2.347 125.197 122.820 0.051 0.000 2.445 144 A HA 0.543 4.863 4.320 0.001 0.000 0.242 144 A C 0.919 178.511 177.584 0.012 0.000 1.075 144 A CA 0.214 52.282 52.037 0.051 0.000 0.777 144 A CB -0.119 18.903 19.000 0.037 0.000 1.013 144 A HN 2.164 nan 8.150 nan 0.000 0.493 145 A N 2.046 124.849 122.820 -0.029 0.000 2.492 145 A HA 0.507 4.827 4.320 0.001 0.000 0.254 145 A C 0.952 178.404 177.584 -0.220 0.000 1.091 145 A CA 0.381 52.308 52.037 -0.184 0.000 0.768 145 A CB -0.467 18.206 19.000 -0.545 0.000 1.028 145 A HN 1.591 nan 8.150 nan 0.000 0.498 146 G N 0.419 109.131 108.800 -0.148 0.000 2.543 146 G HA2 0.334 4.294 3.960 0.001 0.000 0.290 146 G HA3 0.334 4.294 3.960 0.001 0.000 0.290 146 G C 0.409 175.201 174.900 -0.181 0.000 1.310 146 G CA -0.184 44.842 45.100 -0.123 0.000 1.025 146 G HN 0.706 nan 8.290 nan 0.000 0.502 147 D N -0.680 119.641 120.400 -0.132 0.000 2.178 147 D HA -0.075 4.565 4.640 0.001 0.000 0.202 147 D C 2.265 178.460 176.300 -0.176 0.000 0.974 147 D CA 0.695 54.605 54.000 -0.151 0.000 0.841 147 D CB 0.244 40.984 40.800 -0.101 0.000 0.953 147 D HN 0.283 nan 8.370 nan 0.000 0.478 148 K N 0.724 121.039 120.400 -0.143 0.000 2.009 148 K HA -0.107 4.213 4.320 0.001 0.000 0.210 148 K C 2.129 178.448 176.600 -0.469 0.000 1.049 148 K CA 0.612 56.771 56.287 -0.213 0.000 0.929 148 K CB -0.556 31.926 32.500 -0.029 0.000 0.714 148 K HN 0.038 nan 8.250 nan 0.000 0.440 149 V N 1.785 121.489 119.914 -0.349 0.000 2.548 149 V HA -0.185 3.935 4.120 0.001 0.000 0.249 149 V C 1.905 177.759 176.094 -0.399 0.000 1.055 149 V CA 1.589 63.648 62.300 -0.402 0.000 1.065 149 V CB -0.167 31.645 31.823 -0.017 0.000 0.681 149 V HN 0.286 nan 8.190 nan 0.000 0.462 150 K N -0.227 119.923 120.400 -0.417 0.000 2.097 150 K HA -0.109 4.211 4.320 0.001 0.000 0.205 150 K C 2.313 178.743 176.600 -0.283 0.000 1.050 150 K CA 1.626 57.650 56.287 -0.438 0.000 0.938 150 K CB -0.276 31.933 32.500 -0.485 0.000 0.718 150 K HN 0.420 nan 8.250 nan 0.000 0.442 151 S N 0.954 116.494 115.700 -0.266 0.000 2.382 151 S HA -0.140 4.331 4.470 0.001 0.000 0.228 151 S C 2.110 176.578 174.600 -0.220 0.000 1.027 151 S CA 1.198 59.273 58.200 -0.208 0.000 0.991 151 S CB -0.184 62.904 63.200 -0.187 0.000 0.823 151 S HN 0.433 nan 8.310 nan 0.000 0.469 152 A N 1.096 123.719 122.820 -0.329 0.000 1.933 152 A HA -0.041 4.279 4.320 0.001 0.000 0.218 152 A C 2.306 179.795 177.584 -0.158 0.000 1.175 152 A CA 1.371 53.242 52.037 -0.276 0.000 0.628 152 A CB -0.842 17.886 19.000 -0.454 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.086 119.723 119.914 -0.175 0.000 2.287 153 V HA -0.245 3.875 4.120 0.001 0.000 0.248 153 V C 2.796 178.839 176.094 -0.084 0.000 1.053 153 V CA 2.397 64.622 62.300 -0.125 0.000 1.027 153 V CB -0.886 30.823 31.823 -0.190 0.000 0.646 153 V HN 0.567 nan 8.190 nan 0.000 0.447 154 S N 0.274 115.920 115.700 -0.089 0.000 2.370 154 S HA -0.181 4.290 4.470 0.001 0.000 0.226 154 S C 2.160 176.726 174.600 -0.058 0.000 1.033 154 S CA 1.421 59.585 58.200 -0.060 0.000 1.011 154 S CB -0.514 62.648 63.200 -0.063 0.000 0.852 154 S HN 0.664 nan 8.310 nan 0.000 0.457 155 A N 1.020 123.798 122.820 -0.070 0.000 2.067 155 A HA 0.247 4.567 4.320 0.001 0.000 0.219 155 A C 2.052 179.611 177.584 -0.041 0.000 1.158 155 A CA 1.337 53.343 52.037 -0.053 0.000 0.661 155 A CB -0.605 18.360 19.000 -0.058 0.000 0.801 155 A HN 0.497 nan 8.150 nan 0.000 0.452 156 A N -1.620 121.171 122.820 -0.049 0.000 2.238 156 A HA 0.353 4.673 4.320 0.001 0.000 0.208 156 A C 1.086 178.635 177.584 -0.058 0.000 1.177 156 A CA 1.109 53.117 52.037 -0.049 0.000 0.804 156 A CB -0.825 18.133 19.000 -0.070 0.000 0.823 156 A HN 0.828 nan 8.150 nan 0.000 0.482 157 T N -0.806 113.721 114.554 -0.045 0.000 4.194 157 T HA -0.154 4.197 4.350 0.001 0.000 0.339 157 T C 0.020 174.696 174.700 -0.041 0.000 0.757 157 T CA 1.242 63.322 62.100 -0.034 0.000 1.931 157 T CB -2.261 66.593 68.868 -0.023 0.000 1.886 157 T HN 0.439 nan 8.240 nan 0.000 0.878 158 L N 0.007 121.202 121.223 -0.045 0.000 2.298 158 L HA 0.679 5.019 4.340 0.001 0.000 0.268 158 L C 0.396 177.291 176.870 0.043 0.000 1.010 158 L CA -1.096 53.737 54.840 -0.012 0.000 0.812 158 L CB 1.242 43.286 42.059 -0.025 0.000 1.331 158 L HN 0.037 nan 8.230 nan 0.000 0.450 159 E N 0.420 120.682 120.200 0.104 0.000 2.185 159 E HA 0.123 4.473 4.350 0.001 0.000 0.261 159 E C -0.046 176.659 176.600 0.175 0.000 0.879 159 E CA -0.347 56.114 56.400 0.101 0.000 0.756 159 E CB 2.008 31.744 29.700 0.060 0.000 1.152 159 E HN 0.449 nan 8.360 nan 0.000 0.416 160 F N 3.468 123.383 119.950 -0.058 0.000 2.202 160 F HA -0.242 4.286 4.527 0.000 0.000 0.301 160 F C 2.304 178.111 175.800 0.011 0.000 1.082 160 F CA 2.003 59.895 58.000 -0.179 0.000 1.313 160 F CB 0.084 38.917 39.000 -0.279 0.000 1.024 160 F HN 0.437 nan 8.300 nan 0.000 0.495 161 S N -0.349 115.344 115.700 -0.011 0.000 2.440 161 S HA -0.240 4.230 4.470 0.001 0.000 0.238 161 S C 1.750 176.292 174.600 -0.097 0.000 1.010 161 S CA 1.381 59.539 58.200 -0.070 0.000 0.972 161 S CB -0.690 62.513 63.200 0.006 0.000 0.774 161 S HN 0.575 nan 8.310 nan 0.000 0.501 162 K N -0.340 120.044 120.400 -0.025 0.000 2.379 162 K HA 0.243 4.564 4.320 0.001 0.000 0.194 162 K C -0.442 176.108 176.600 -0.085 0.000 1.031 162 K CA -0.187 56.076 56.287 -0.040 0.000 1.037 162 K CB -0.014 32.473 32.500 -0.021 0.000 0.824 162 K HN 0.316 nan 8.250 nan 0.000 0.516 163 F N 1.608 121.333 119.950 -0.376 0.000 2.506 163 F HA 0.128 4.655 4.527 0.001 0.000 0.351 163 F C 0.884 176.412 175.800 -0.454 0.000 1.136 163 F CA -0.619 57.132 58.000 -0.414 0.000 1.298 163 F CB 0.289 38.977 39.000 -0.520 0.000 1.145 163 F HN -0.172 nan 8.300 nan 0.000 0.593 164 I N 2.168 122.497 120.570 -0.402 0.000 2.342 164 I HA 0.125 4.295 4.170 0.001 0.000 0.291 164 I C 0.360 176.231 176.117 -0.409 0.000 1.010 164 I CA -0.366 60.642 61.300 -0.486 0.000 1.308 164 I CB 1.229 38.769 38.000 -0.767 0.000 1.400 164 I HN 0.447 nan 8.210 nan 0.000 0.488 165 S N 2.965 118.559 115.700 -0.177 0.000 2.580 165 S HA 0.145 4.616 4.470 0.001 0.000 0.274 165 S C 1.170 175.809 174.600 0.066 0.000 1.329 165 S CA -0.446 57.743 58.200 -0.018 0.000 1.036 165 S CB 0.794 64.007 63.200 0.021 0.000 0.919 165 S HN 0.785 nan 8.310 nan 0.000 0.515 166 T N 0.914 115.576 114.554 0.180 0.000 3.086 166 T HA 0.133 4.484 4.350 0.001 0.000 0.250 166 T C 1.269 176.073 174.700 0.173 0.000 1.074 166 T CA 0.038 62.282 62.100 0.240 0.000 0.988 166 T CB -0.146 68.917 68.868 0.326 0.000 0.988 166 T HN 0.759 nan 8.240 nan 0.000 0.530 167 K N 1.482 121.960 120.400 0.130 0.000 2.366 167 K HA 0.083 4.403 4.320 0.001 0.000 0.198 167 K C 1.163 177.809 176.600 0.076 0.000 1.044 167 K CA 0.746 57.095 56.287 0.103 0.000 0.973 167 K CB -0.018 32.534 32.500 0.087 0.000 0.767 167 K HN 0.363 nan 8.250 nan 0.000 0.475 168 E N 0.885 121.127 120.200 0.070 0.000 2.423 168 E HA 0.113 4.463 4.350 0.001 0.000 0.198 168 E C -0.093 176.538 176.600 0.052 0.000 1.038 168 E CA -0.280 56.151 56.400 0.051 0.000 1.011 168 E CB 0.343 30.067 29.700 0.039 0.000 1.118 168 E HN 0.321 nan 8.360 nan 0.000 0.451 169 N N 0.726 119.465 118.700 0.065 0.000 2.203 169 N HA 0.049 4.790 4.740 0.001 0.000 0.207 169 N C -0.427 175.110 175.510 0.046 0.000 1.130 169 N CA 0.029 53.116 53.050 0.060 0.000 0.861 169 N CB 0.366 38.903 38.487 0.083 0.000 1.005 169 N HN 0.183 nan 8.380 nan 0.000 0.507 170 N N -0.368 118.350 118.700 0.030 0.000 2.708 170 N HA -0.176 4.565 4.740 0.001 0.000 0.249 170 N C -0.781 174.707 175.510 -0.037 0.000 1.097 170 N CA 0.335 53.387 53.050 0.003 0.000 0.710 170 N CB -1.560 36.929 38.487 0.003 0.000 1.032 170 N HN 0.254 nan 8.380 nan 0.000 0.551 171 c N 0.603 119.178 118.600 -0.041 0.000 2.539 171 c HA 0.729 5.299 4.570 0.001 0.000 0.392 171 c C 1.101 174.968 174.090 -0.372 0.000 1.269 171 c CA -0.525 55.681 56.329 -0.205 0.000 2.250 171 c CB 0.533 42.907 42.510 -0.225 0.000 2.584 171 c HN 0.478 nan 8.230 nan 0.000 0.589 172 A N 2.003 124.485 122.820 -0.563 0.000 2.393 172 A HA 0.810 5.130 4.320 0.001 0.000 0.306 172 A C -1.480 175.718 177.584 -0.642 0.000 1.050 172 A CA -0.355 51.417 52.037 -0.441 0.000 0.724 172 A CB 0.628 19.477 19.000 -0.252 0.000 1.248 172 A HN 0.794 nan 8.150 nan 0.000 0.424 173 Y N 0.284 120.522 120.300 -0.103 0.000 2.509 173 Y HA 0.497 5.047 4.550 0.001 0.000 0.341 173 Y C -0.019 175.779 175.900 -0.170 0.000 1.038 173 Y CA -0.754 57.233 58.100 -0.187 0.000 1.089 173 Y CB 1.841 40.322 38.460 0.036 0.000 1.241 173 Y HN 0.637 nan 8.280 nan 0.000 0.468 174 D N 1.288 121.633 120.400 -0.092 0.000 2.499 174 D HA 0.157 4.798 4.640 0.001 0.000 0.225 174 D C 0.154 176.454 176.300 -0.000 0.000 1.124 174 D CA 0.005 53.979 54.000 -0.043 0.000 0.938 174 D CB 0.086 40.854 40.800 -0.053 0.000 1.014 174 D HN 0.535 nan 8.370 nan 0.000 0.517 175 N N 1.803 120.524 118.700 0.034 0.000 2.166 175 N HA -0.137 4.604 4.740 0.001 0.000 0.186 175 N C 0.950 176.450 175.510 -0.016 0.000 1.019 175 N CA 0.905 53.963 53.050 0.014 0.000 0.856 175 N CB 0.207 38.714 38.487 0.034 0.000 0.993 175 N HN 0.459 nan 8.380 nan 0.000 0.426 176 D N -0.699 119.690 120.400 -0.018 0.000 2.117 176 D HA -0.127 4.513 4.640 0.001 0.000 0.197 176 D C 1.861 178.136 176.300 -0.043 0.000 0.987 176 D CA 0.894 54.875 54.000 -0.031 0.000 0.829 176 D CB -0.429 40.352 40.800 -0.031 0.000 0.961 176 D HN 0.197 nan 8.370 nan 0.000 0.460 177 S N 0.343 116.009 115.700 -0.057 0.000 2.368 177 S HA -0.104 4.367 4.470 0.001 0.000 0.225 177 S C 2.248 176.815 174.600 -0.055 0.000 1.030 177 S CA 0.552 58.688 58.200 -0.106 0.000 0.999 177 S CB -0.313 62.755 63.200 -0.221 0.000 0.844 177 S HN 0.170 nan 8.310 nan 0.000 0.459 178 L N 0.811 122.043 121.223 0.016 0.000 2.042 178 L HA -0.123 4.218 4.340 0.001 0.000 0.210 178 L C 2.804 179.681 176.870 0.012 0.000 1.076 178 L CA 1.648 56.521 54.840 0.054 0.000 0.749 178 L CB -0.438 41.644 42.059 0.039 0.000 0.893 178 L HN 0.325 nan 8.230 nan 0.000 0.432 179 K N -0.730 119.658 120.400 -0.020 0.000 2.057 179 K HA -0.175 4.145 4.320 0.001 0.000 0.207 179 K C 2.383 178.974 176.600 -0.014 0.000 1.049 179 K CA 1.656 57.928 56.287 -0.025 0.000 0.931 179 K CB -0.255 32.221 32.500 -0.040 0.000 0.714 179 K HN 0.172 nan 8.250 nan 0.000 0.440 180 S N 1.145 116.832 115.700 -0.022 0.000 2.402 180 S HA -0.058 4.413 4.470 0.001 0.000 0.229 180 S C 1.918 176.511 174.600 -0.011 0.000 1.021 180 S CA 0.703 58.891 58.200 -0.021 0.000 0.974 180 S CB -0.190 62.989 63.200 -0.035 0.000 0.800 180 S HN 0.215 nan 8.310 nan 0.000 0.484 181 L N 1.049 122.268 121.223 -0.007 0.000 2.265 181 L HA -0.035 4.305 4.340 0.001 0.000 0.215 181 L C 2.251 179.146 176.870 0.042 0.000 1.117 181 L CA 0.688 55.539 54.840 0.018 0.000 0.782 181 L CB -0.508 41.576 42.059 0.042 0.000 0.914 181 L HN 0.375 nan 8.230 nan 0.000 0.441 182 L N -0.297 120.949 121.223 0.039 0.000 2.187 182 L HA -0.211 4.130 4.340 0.001 0.000 0.213 182 L C 2.572 179.463 176.870 0.035 0.000 1.100 182 L CA 1.852 56.719 54.840 0.046 0.000 0.765 182 L CB -0.818 41.264 42.059 0.039 0.000 0.904 182 L HN 0.470 nan 8.230 nan 0.000 0.437 183 T N -4.186 110.382 114.554 0.023 0.000 3.129 183 T HA 0.065 4.415 4.350 0.001 0.000 0.251 183 T C 0.942 175.654 174.700 0.020 0.000 1.117 183 T CA -0.099 62.011 62.100 0.017 0.000 1.034 183 T CB 0.184 69.056 68.868 0.008 0.000 0.968 183 T HN -0.029 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.417 120.400 0.028 0.000 2.780 184 K HA 0.000 4.320 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.030 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543