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 2p1y_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDXXXXXX DATA SEQUENCE XRLFFGHGTK LSVLXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGS DATA SEQUENCE ADDAKKDAAK KDGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXQ DATA SEQUENCE VRQSPQSLTV WEGETAILNc SYENSAFDYF PWYQQFPGEG PALLISILSV DATA SEQUENCE SDKKEDGXRF TIFFNKREKK LSLHIADSQP GDSATYFcAA IDTNAYKVIF DATA SEQUENCE GKGTHLHVLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.555 177.584 -0.048 0.000 1.274 3 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 3 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 4 V N 2.707 122.641 119.914 0.034 0.000 2.407 4 V HA 0.629 4.755 4.120 0.010 0.000 0.291 4 V C -0.260 175.893 176.094 0.097 0.000 1.018 4 V CA 0.248 62.591 62.300 0.072 0.000 0.842 4 V CB 1.093 32.991 31.823 0.125 0.000 0.996 4 V HN 0.799 nan 8.190 nan 0.000 0.426 5 T N 1.960 116.561 114.554 0.079 0.000 2.840 5 T HA 0.638 4.994 4.350 0.010 0.000 0.287 5 T C -0.579 174.187 174.700 0.110 0.000 0.991 5 T CA -0.773 61.382 62.100 0.092 0.000 0.964 5 T CB 1.484 70.388 68.868 0.060 0.000 0.954 5 T HN 0.608 nan 8.240 nan 0.000 0.438 6 Q N 1.918 121.805 119.800 0.145 0.000 2.260 6 Q HA 0.679 5.025 4.340 0.010 0.000 0.238 6 Q C -0.410 175.685 176.000 0.157 0.000 0.948 6 Q CA -1.045 54.870 55.803 0.187 0.000 0.895 6 Q CB 1.582 30.468 28.738 0.247 0.000 1.218 6 Q HN 0.754 nan 8.270 nan 0.000 0.470 7 S N 1.055 116.855 115.700 0.167 0.000 2.584 7 S HA 0.429 4.905 4.470 0.010 0.000 0.280 7 S C -2.742 171.914 174.600 0.094 0.000 1.162 7 S CA -1.182 57.084 58.200 0.109 0.000 0.951 7 S CB 1.345 64.596 63.200 0.085 0.000 1.108 7 S HN 0.401 nan 8.310 nan 0.000 0.464 8 P HA 0.416 nan 4.420 nan 0.000 0.275 8 P C 0.052 177.401 177.300 0.081 0.000 1.266 8 P CA -0.419 62.716 63.100 0.058 0.000 0.793 8 P CB 0.735 32.455 31.700 0.033 0.000 1.074 9 R N -0.873 119.673 120.500 0.078 0.000 2.189 9 R HA 0.210 4.555 4.340 0.010 0.000 0.203 9 R C 0.508 176.858 176.300 0.083 0.000 1.012 9 R CA 0.684 56.843 56.100 0.098 0.000 1.015 9 R CB 0.063 30.425 30.300 0.103 0.000 0.938 9 R HN 0.514 nan 8.270 nan 0.000 0.472 10 N N 0.477 119.214 118.700 0.062 0.000 2.287 10 N HA 0.227 4.973 4.740 0.010 0.000 0.289 10 N C -1.609 173.923 175.510 0.037 0.000 1.066 10 N CA -0.666 52.415 53.050 0.052 0.000 0.841 10 N CB 2.519 41.035 38.487 0.048 0.000 1.599 10 N HN -0.213 nan 8.380 nan 0.000 0.476 11 K N 0.836 121.255 120.400 0.033 0.000 2.523 11 K HA 0.535 4.861 4.320 0.010 0.000 0.257 11 K C -1.943 174.667 176.600 0.018 0.000 0.932 11 K CA -0.504 55.793 56.287 0.016 0.000 0.812 11 K CB 1.684 34.183 32.500 -0.002 0.000 1.326 11 K HN 0.222 nan 8.250 nan 0.000 0.433 12 V N 2.578 122.497 119.914 0.009 0.000 2.588 12 V HA 0.947 5.073 4.120 0.010 0.000 0.304 12 V C -0.604 175.488 176.094 -0.003 0.000 1.042 12 V CA -0.377 61.928 62.300 0.008 0.000 0.877 12 V CB 1.317 33.146 31.823 0.010 0.000 0.996 12 V HN 0.962 nan 8.190 nan 0.000 0.425 13 A N 3.775 126.591 122.820 -0.006 0.000 2.524 13 A HA 0.945 5.271 4.320 0.010 0.000 0.286 13 A C -1.394 176.181 177.584 -0.014 0.000 1.203 13 A CA -0.656 51.371 52.037 -0.017 0.000 0.736 13 A CB 2.032 21.012 19.000 -0.034 0.000 1.322 13 A HN 0.642 nan 8.150 nan 0.000 0.424 14 V N 0.282 120.184 119.914 -0.020 0.000 2.581 14 V HA 0.360 4.486 4.120 0.010 0.000 0.303 14 V C 1.385 177.465 176.094 -0.023 0.000 1.041 14 V CA 0.439 62.729 62.300 -0.017 0.000 0.907 14 V CB 1.830 33.643 31.823 -0.016 0.000 0.994 14 V HN 1.076 nan 8.190 nan 0.000 0.442 15 T N 3.920 118.462 114.554 -0.019 0.000 2.680 15 T HA -0.201 4.155 4.350 0.010 0.000 0.268 15 T C 1.798 176.479 174.700 -0.032 0.000 1.033 15 T CA 1.957 64.042 62.100 -0.025 0.000 1.152 15 T CB -0.436 68.421 68.868 -0.019 0.000 0.859 15 T HN 0.980 nan 8.240 nan 0.000 0.452 16 G N 1.297 110.080 108.800 -0.028 0.000 2.469 16 G HA2 0.080 4.046 3.960 0.010 0.000 0.219 16 G HA3 0.080 4.046 3.960 0.010 0.000 0.219 16 G C 0.918 175.792 174.900 -0.044 0.000 1.150 16 G CA 0.777 45.857 45.100 -0.033 0.000 0.763 16 G HN 0.721 nan 8.290 nan 0.000 0.561 17 G N -0.774 107.998 108.800 -0.046 0.000 2.525 17 G HA2 0.426 4.392 3.960 0.010 0.000 0.276 17 G HA3 0.426 4.392 3.960 0.010 0.000 0.276 17 G C -0.293 174.566 174.900 -0.068 0.000 1.388 17 G CA -0.453 44.616 45.100 -0.051 0.000 1.050 17 G HN 0.424 nan 8.290 nan 0.000 0.520 18 K N -1.140 119.218 120.400 -0.070 0.000 2.345 18 K HA 0.564 4.890 4.320 0.010 0.000 0.255 18 K C -1.467 175.076 176.600 -0.094 0.000 0.934 18 K CA -0.576 55.660 56.287 -0.086 0.000 0.801 18 K CB 2.010 34.464 32.500 -0.076 0.000 1.137 18 K HN 0.210 nan 8.250 nan 0.000 0.424 19 V N 2.703 122.543 119.914 -0.124 0.000 2.656 19 V HA 0.426 4.552 4.120 0.010 0.000 0.307 19 V C -0.682 175.311 176.094 -0.169 0.000 1.051 19 V CA -0.736 61.481 62.300 -0.138 0.000 0.893 19 V CB 2.103 33.828 31.823 -0.162 0.000 0.999 19 V HN 0.865 nan 8.190 nan 0.000 0.426 20 T N 5.813 120.277 114.554 -0.151 0.000 2.812 20 T HA 0.619 4.975 4.350 0.010 0.000 0.282 20 T C -0.543 174.049 174.700 -0.181 0.000 0.990 20 T CA -0.363 61.633 62.100 -0.174 0.000 0.960 20 T CB 0.965 69.763 68.868 -0.118 0.000 0.948 20 T HN 0.364 nan 8.240 nan 0.000 0.438 21 L N 2.740 123.790 121.223 -0.289 0.000 2.295 21 L HA 0.598 4.944 4.340 0.010 0.000 0.285 21 L C 0.218 177.072 176.870 -0.027 0.000 1.035 21 L CA -0.728 53.967 54.840 -0.242 0.000 0.806 21 L CB 1.477 43.175 42.059 -0.602 0.000 1.214 21 L HN 0.578 nan 8.230 nan 0.000 0.426 22 S N 1.398 117.199 115.700 0.168 0.000 2.501 22 S HA 0.521 4.997 4.470 0.010 0.000 0.301 22 S C -0.808 174.026 174.600 0.390 0.000 1.096 22 S CA -0.602 57.748 58.200 0.250 0.000 1.063 22 S CB 2.115 65.395 63.200 0.133 0.000 1.042 22 S HN 0.712 nan 8.310 nan 0.000 0.494 23 c N 2.968 121.787 118.600 0.364 0.000 2.482 23 c HA 0.737 5.313 4.570 0.010 0.000 0.317 23 c C -0.712 173.464 174.090 0.143 0.000 1.197 23 c CA -0.653 55.798 56.329 0.203 0.000 1.432 23 c CB 0.329 42.844 42.510 0.007 0.000 2.062 23 c HN 1.014 nan 8.230 nan 0.000 0.471 24 N N 3.084 121.840 118.700 0.095 0.000 2.354 24 N HA 0.628 5.374 4.740 0.010 0.000 0.287 24 N C -0.869 174.663 175.510 0.037 0.000 1.016 24 N CA -0.243 52.847 53.050 0.066 0.000 0.871 24 N CB 1.407 39.926 38.487 0.054 0.000 1.299 24 N HN 0.827 nan 8.380 nan 0.000 0.482 25 Q N 0.425 120.235 119.800 0.017 0.000 2.348 25 Q HA 0.509 4.855 4.340 0.010 0.000 0.271 25 Q C -0.134 175.832 176.000 -0.057 0.000 1.067 25 Q CA -0.804 54.988 55.803 -0.019 0.000 0.839 25 Q CB 1.565 30.295 28.738 -0.013 0.000 1.354 25 Q HN 0.534 nan 8.270 nan 0.000 0.447 26 T N -2.781 111.710 114.554 -0.105 0.000 3.044 26 T HA 0.175 4.531 4.350 0.010 0.000 0.260 26 T C 0.307 174.879 174.700 -0.213 0.000 1.019 26 T CA -0.262 61.762 62.100 -0.126 0.000 0.921 26 T CB -0.170 68.635 68.868 -0.105 0.000 1.053 26 T HN 0.546 nan 8.240 nan 0.000 0.533 27 N N 2.695 121.189 118.700 -0.343 0.000 2.550 27 N HA -0.028 4.718 4.740 0.010 0.000 0.186 27 N C 0.707 175.921 175.510 -0.495 0.000 1.110 27 N CA 0.474 53.155 53.050 -0.616 0.000 0.912 27 N CB -0.523 37.220 38.487 -1.240 0.000 0.968 27 N HN 0.537 nan 8.380 nan 0.000 0.448 28 N N 0.833 119.380 118.700 -0.255 0.000 2.727 28 N HA -0.233 4.513 4.740 0.010 0.000 0.249 28 N C -1.149 174.344 175.510 -0.028 0.000 1.048 28 N CA 0.647 53.626 53.050 -0.119 0.000 0.714 28 N CB -1.955 36.483 38.487 -0.082 0.000 0.959 28 N HN 0.542 nan 8.380 nan 0.000 0.544 29 H N -0.788 118.264 119.070 -0.030 0.000 2.483 29 H HA 0.303 4.865 4.556 0.009 0.000 0.338 29 H C 0.938 176.249 175.328 -0.028 0.000 1.152 29 H CA -1.093 54.949 56.048 -0.009 0.000 1.264 29 H CB 0.963 30.731 29.762 0.009 0.000 1.510 29 H HN 0.154 nan 8.280 nan 0.000 0.530 30 N N 0.734 119.497 118.700 0.105 0.000 2.305 30 N HA -0.057 4.689 4.740 0.010 0.000 0.179 30 N C -0.292 175.184 175.510 -0.056 0.000 1.019 30 N CA 0.589 53.653 53.050 0.023 0.000 0.869 30 N CB 0.192 38.706 38.487 0.044 0.000 1.000 30 N HN 0.556 nan 8.380 nan 0.000 0.431 31 N N 1.126 119.788 118.700 -0.064 0.000 2.499 31 N HA 0.224 4.970 4.740 0.010 0.000 0.281 31 N C -0.302 175.002 175.510 -0.344 0.000 1.098 31 N CA 0.332 53.250 53.050 -0.219 0.000 0.979 31 N CB 1.629 40.064 38.487 -0.087 0.000 1.121 31 N HN 0.091 nan 8.380 nan 0.000 0.466 32 M N 1.786 120.974 119.600 -0.685 0.000 2.550 32 M HA 0.439 4.924 4.480 0.010 0.000 0.292 32 M C -1.556 174.245 176.300 -0.833 0.000 1.221 32 M CA -0.699 54.240 55.300 -0.601 0.000 0.873 32 M CB 2.196 34.437 32.600 -0.598 0.000 1.727 32 M HN 0.404 nan 8.290 nan 0.000 0.459 33 Y N -0.746 119.573 120.300 0.032 0.000 2.504 33 Y HA 0.449 5.006 4.550 0.012 0.000 0.344 33 Y C -1.579 174.437 175.900 0.193 0.000 1.023 33 Y CA -0.664 57.540 58.100 0.173 0.000 1.020 33 Y CB 1.683 40.157 38.460 0.024 0.000 1.282 33 Y HN 0.654 nan 8.280 nan 0.000 0.454 34 W N 2.912 124.449 121.300 0.396 0.000 2.411 34 W HA 0.613 5.277 4.660 0.007 0.000 0.317 34 W C -1.339 175.259 176.519 0.131 0.000 1.030 34 W CA -0.580 56.931 57.345 0.277 0.000 1.239 34 W CB 1.148 30.682 29.460 0.123 0.000 1.304 34 W HN 0.430 nan 8.180 nan 0.000 0.437 35 Y N 2.325 122.983 120.300 0.596 0.000 2.549 35 Y HA 0.604 5.162 4.550 0.014 0.000 0.339 35 Y C 0.464 176.583 175.900 0.366 0.000 1.053 35 Y CA -1.329 57.020 58.100 0.413 0.000 1.105 35 Y CB 1.744 40.451 38.460 0.412 0.000 1.258 35 Y HN 0.320 nan 8.280 nan 0.000 0.478 36 R N 0.746 121.438 120.500 0.320 0.000 2.832 36 R HA 0.630 4.976 4.340 0.010 0.000 0.271 36 R C -1.507 174.863 176.300 0.117 0.000 0.996 36 R CA -1.199 54.906 56.100 0.008 0.000 0.977 36 R CB 1.855 31.936 30.300 -0.366 0.000 1.168 36 R HN 0.672 nan 8.270 nan 0.000 0.482 37 Q N 1.307 121.149 119.800 0.069 0.000 2.341 37 Q HA 0.279 4.625 4.340 0.010 0.000 0.268 37 Q C -1.568 174.461 176.000 0.047 0.000 1.013 37 Q CA -0.577 55.293 55.803 0.112 0.000 0.798 37 Q CB 1.691 30.576 28.738 0.246 0.000 1.253 37 Q HN 0.627 nan 8.270 nan 0.000 0.457 38 D N 2.548 122.992 120.400 0.073 0.000 2.671 38 D HA 0.101 4.747 4.640 0.010 0.000 0.232 38 D C -0.727 175.646 176.300 0.122 0.000 1.114 38 D CA -0.524 53.535 54.000 0.099 0.000 0.858 38 D CB 2.166 43.047 40.800 0.135 0.000 1.544 38 D HN 0.446 nan 8.370 nan 0.000 0.471 39 T N 0.086 114.691 114.554 0.086 0.000 2.800 39 T HA 0.230 4.586 4.350 0.010 0.000 0.283 39 T C 1.375 176.076 174.700 0.003 0.000 0.999 39 T CA 1.859 63.983 62.100 0.041 0.000 1.176 39 T CB -0.324 68.563 68.868 0.032 0.000 0.973 39 T HN 0.700 nan 8.240 nan 0.000 0.519 40 G N 4.688 113.456 108.800 -0.053 0.000 2.284 40 G HA2 -0.249 3.717 3.960 0.010 0.000 0.247 40 G HA3 -0.249 3.717 3.960 0.010 0.000 0.247 40 G C 0.749 175.483 174.900 -0.276 0.000 1.012 40 G CA 0.543 45.537 45.100 -0.177 0.000 0.618 40 G HN 0.805 nan 8.290 nan 0.000 0.521 41 H N 0.973 120.046 119.070 0.004 0.000 2.740 41 H HA 0.360 4.923 4.556 0.011 0.000 0.265 41 H C 2.069 177.401 175.328 0.007 0.000 0.978 41 H CA 1.014 57.070 56.048 0.012 0.000 1.198 41 H CB 0.580 30.357 29.762 0.024 0.000 1.467 41 H HN 1.230 nan 8.280 nan 0.000 0.511 42 G N 1.812 110.660 108.800 0.080 0.000 2.574 42 G HA2 -0.324 3.642 3.960 0.010 0.000 0.286 42 G HA3 -0.324 3.642 3.960 0.010 0.000 0.286 42 G C -0.149 174.778 174.900 0.046 0.000 1.212 42 G CA 0.052 45.165 45.100 0.023 0.000 0.979 42 G HN 0.231 nan 8.290 nan 0.000 0.557 43 L N 1.009 122.239 121.223 0.012 0.000 2.264 43 L HA 0.614 4.960 4.340 0.010 0.000 0.289 43 L C 0.896 177.904 176.870 0.231 0.000 1.044 43 L CA -0.367 54.515 54.840 0.070 0.000 0.807 43 L CB 1.354 43.312 42.059 -0.169 0.000 1.192 43 L HN 0.484 nan 8.230 nan 0.000 0.425 44 R N 3.286 123.962 120.500 0.293 0.000 2.637 44 R HA 0.517 4.863 4.340 0.010 0.000 0.291 44 R C -0.949 175.518 176.300 0.278 0.000 0.963 44 R CA -0.868 55.386 56.100 0.257 0.000 0.901 44 R CB 2.315 32.680 30.300 0.109 0.000 1.160 44 R HN 0.504 nan 8.270 nan 0.000 0.457 45 L N 4.987 126.280 121.223 0.116 0.000 2.313 45 L HA 0.205 4.551 4.340 0.010 0.000 0.282 45 L C 0.582 177.396 176.870 -0.094 0.000 1.092 45 L CA 0.124 54.843 54.840 -0.201 0.000 0.831 45 L CB 0.738 42.651 42.059 -0.243 0.000 1.159 45 L HN 0.789 nan 8.230 nan 0.000 0.442 46 I N 3.964 124.474 120.570 -0.100 0.000 2.385 46 I HA 0.035 4.211 4.170 0.010 0.000 0.244 46 I C 0.483 176.431 176.117 -0.281 0.000 1.089 46 I CA 0.355 61.522 61.300 -0.221 0.000 1.410 46 I CB 0.021 37.805 38.000 -0.359 0.000 1.117 46 I HN 0.583 nan 8.210 nan 0.000 0.429 47 H N -1.411 117.757 119.070 0.164 0.000 3.037 47 H HA 0.431 4.991 4.556 0.007 0.000 0.355 47 H C -1.569 174.036 175.328 0.461 0.000 1.263 47 H CA -0.671 55.527 56.048 0.250 0.000 1.129 47 H CB 2.187 32.048 29.762 0.166 0.000 1.861 47 H HN 0.038 nan 8.280 nan 0.000 0.546 48 Y N -1.222 119.287 120.300 0.348 0.000 2.728 48 Y HA 0.667 5.229 4.550 0.019 0.000 0.330 48 Y C -0.969 174.857 175.900 -0.123 0.000 1.234 48 Y CA -0.964 57.195 58.100 0.099 0.000 1.070 48 Y CB 1.839 40.235 38.460 -0.105 0.000 1.300 48 Y HN 0.471 nan 8.280 nan 0.000 0.467 49 S N 0.272 115.640 115.700 -0.554 0.000 2.603 49 S HA 0.305 4.781 4.470 0.010 0.000 0.274 49 S C -1.086 173.154 174.600 -0.600 0.000 1.168 49 S CA -0.696 57.030 58.200 -0.790 0.000 0.963 49 S CB 0.221 62.782 63.200 -1.065 0.000 1.078 49 S HN 0.886 nan 8.310 nan 0.000 0.477 50 Y N 2.516 122.674 120.300 -0.237 0.000 2.493 50 Y HA 0.689 5.240 4.550 0.002 0.000 0.275 50 Y C 0.826 176.653 175.900 -0.121 0.000 1.183 50 Y CA -0.066 57.959 58.100 -0.124 0.000 1.258 50 Y CB -0.079 38.372 38.460 -0.016 0.000 1.108 50 Y HN 0.856 nan 8.280 nan 0.000 0.521 51 G N -0.110 108.555 108.800 -0.225 0.000 2.321 51 G HA2 0.427 4.393 3.960 0.010 0.000 0.298 51 G HA3 0.427 4.393 3.960 0.010 0.000 0.298 51 G C -1.400 173.406 174.900 -0.157 0.000 1.385 51 G CA -0.794 44.245 45.100 -0.101 0.000 0.856 51 G HN 0.488 nan 8.290 nan 0.000 0.584 52 A N -0.735 122.033 122.820 -0.086 0.000 2.565 52 A HA 0.569 4.895 4.320 0.010 0.000 0.237 52 A C 1.867 179.410 177.584 -0.068 0.000 1.053 52 A CA 2.054 54.050 52.037 -0.069 0.000 0.755 52 A CB -0.223 18.758 19.000 -0.031 0.000 0.980 52 A HN 2.911 nan 8.150 nan 0.000 0.506 53 G N 0.596 109.359 108.800 -0.062 0.000 2.212 53 G HA2 -0.184 3.781 3.960 0.010 0.000 0.266 53 G HA3 -0.184 3.781 3.960 0.010 0.000 0.266 53 G C 0.587 175.426 174.900 -0.101 0.000 0.978 53 G CA 1.117 46.183 45.100 -0.056 0.000 0.632 53 G HN 2.194 nan 8.290 nan 0.000 0.537 54 S N 0.193 115.770 115.700 -0.205 0.000 2.472 54 S HA 0.811 5.287 4.470 0.010 0.000 0.303 54 S C -0.133 174.217 174.600 -0.418 0.000 1.099 54 S CA 0.885 58.859 58.200 -0.377 0.000 1.077 54 S CB 2.010 64.773 63.200 -0.727 0.000 1.031 54 S HN 1.481 nan 8.310 nan 0.000 0.487 55 T N 1.330 115.673 114.554 -0.351 0.000 2.916 55 T HA 0.665 5.021 4.350 0.010 0.000 0.298 55 T C -1.426 173.097 174.700 -0.295 0.000 1.031 55 T CA -0.815 61.144 62.100 -0.234 0.000 0.993 55 T CB 1.791 70.607 68.868 -0.086 0.000 1.045 55 T HN 0.542 nan 8.240 nan 0.000 0.454 56 E N 1.598 121.584 120.200 -0.357 0.000 2.275 56 E HA 0.339 4.695 4.350 0.010 0.000 0.270 56 E C -0.806 175.742 176.600 -0.087 0.000 0.882 56 E CA -0.756 55.421 56.400 -0.372 0.000 0.758 56 E CB 2.629 31.774 29.700 -0.925 0.000 1.195 56 E HN 0.615 nan 8.360 nan 0.000 0.419 57 K N 0.752 121.229 120.400 0.128 0.000 2.326 57 K HA 0.348 4.674 4.320 0.010 0.000 0.275 57 K C 0.710 177.433 176.600 0.204 0.000 1.018 57 K CA -0.097 56.330 56.287 0.234 0.000 0.962 57 K CB 0.898 33.489 32.500 0.151 0.000 0.953 57 K HN 0.555 nan 8.250 nan 0.000 0.475 58 G N 0.901 109.772 108.800 0.117 0.000 2.829 58 G HA2 -0.029 3.937 3.960 0.010 0.000 0.173 58 G HA3 -0.029 3.937 3.960 0.010 0.000 0.173 58 G C 0.131 175.074 174.900 0.072 0.000 1.476 58 G CA -0.238 44.971 45.100 0.182 0.000 1.072 58 G HN 0.606 nan 8.290 nan 0.000 0.577 59 D N -0.215 120.205 120.400 0.033 0.000 2.249 59 D HA -0.027 4.619 4.640 0.010 0.000 0.205 59 D C 1.394 177.698 176.300 0.007 0.000 0.962 59 D CA 0.870 54.890 54.000 0.033 0.000 0.860 59 D CB 0.317 41.142 40.800 0.041 0.000 0.955 59 D HN 0.391 nan 8.370 nan 0.000 0.505 60 I N -2.201 118.347 120.570 -0.038 0.000 2.976 60 I HA 0.290 4.466 4.170 0.010 0.000 0.328 60 I C -2.244 173.818 176.117 -0.091 0.000 1.396 60 I CA -1.558 59.717 61.300 -0.040 0.000 0.869 60 I CB 1.671 39.659 38.000 -0.021 0.000 2.156 60 I HN -0.335 nan 8.210 nan 0.000 0.595 61 P HA 0.028 nan 4.420 nan 0.000 0.227 61 P C -0.155 177.207 177.300 0.102 0.000 1.161 61 P CA 0.574 63.544 63.100 -0.218 0.000 0.788 61 P CB 0.076 31.658 31.700 -0.196 0.000 0.822 62 D N 1.043 121.516 120.400 0.122 0.000 2.458 62 D HA 0.340 4.986 4.640 0.010 0.000 0.243 62 D C 1.388 177.770 176.300 0.136 0.000 1.146 62 D CA 1.449 55.523 54.000 0.123 0.000 0.877 62 D CB 0.025 40.869 40.800 0.073 0.000 1.176 62 D HN 0.215 nan 8.370 nan 0.000 0.461 66 K N 1.189 121.641 120.400 0.086 0.000 2.352 66 K HA 0.994 5.320 4.320 0.010 0.000 0.240 66 K C -1.159 175.219 176.600 -0.370 0.000 1.017 66 K CA -1.255 54.923 56.287 -0.182 0.000 0.851 66 K CB 2.727 35.149 32.500 -0.131 0.000 1.261 66 K HN 0.686 nan 8.250 nan 0.000 0.451 67 A N 0.308 122.835 122.820 -0.489 0.000 2.556 67 A HA 0.672 4.998 4.320 0.010 0.000 0.294 67 A C -1.419 176.033 177.584 -0.220 0.000 1.091 67 A CA -0.589 51.184 52.037 -0.440 0.000 0.704 67 A CB 2.040 20.735 19.000 -0.508 0.000 1.300 67 A HN 0.411 nan 8.150 nan 0.000 0.406 68 S N -0.541 115.081 115.700 -0.130 0.000 2.614 68 S HA 0.593 5.069 4.470 0.010 0.000 0.275 68 S C -0.962 173.761 174.600 0.204 0.000 1.161 68 S CA -0.490 57.718 58.200 0.014 0.000 0.969 68 S CB 1.168 64.352 63.200 -0.026 0.000 1.059 68 S HN 0.789 nan 8.310 nan 0.000 0.482 69 R N 5.088 125.720 120.500 0.219 0.000 2.790 69 R HA 0.450 4.796 4.340 0.010 0.000 0.274 69 R C -1.957 174.384 176.300 0.068 0.000 1.334 69 R CA -1.976 54.244 56.100 0.200 0.000 1.543 69 R CB 0.576 30.900 30.300 0.040 0.000 1.154 69 R HN 0.396 nan 8.270 nan 0.000 0.601 70 P HA -0.017 nan 4.420 nan 0.000 0.229 70 P C -0.542 176.770 177.300 0.020 0.000 1.160 70 P CA 0.677 63.797 63.100 0.032 0.000 0.777 70 P CB 0.423 32.143 31.700 0.033 0.000 0.814 71 S N -2.631 113.083 115.700 0.024 0.000 2.661 71 S HA 0.273 4.749 4.470 0.010 0.000 0.268 71 S C 0.785 175.384 174.600 -0.001 0.000 1.162 71 S CA -0.553 57.652 58.200 0.009 0.000 0.817 71 S CB 1.248 64.456 63.200 0.013 0.000 1.141 71 S HN -0.153 nan 8.310 nan 0.000 0.477 72 Q N 0.492 120.287 119.800 -0.009 0.000 2.119 72 Q HA 0.002 4.348 4.340 0.010 0.000 0.201 72 Q C 1.317 177.307 176.000 -0.017 0.000 0.972 72 Q CA 2.407 58.197 55.803 -0.022 0.000 0.847 72 Q CB -0.295 28.433 28.738 -0.017 0.000 0.903 72 Q HN 0.776 nan 8.270 nan 0.000 0.433 73 E N -0.158 120.042 120.200 0.001 0.000 2.250 73 E HA 0.112 4.468 4.350 0.010 0.000 0.192 73 E C -0.327 176.300 176.600 0.045 0.000 0.986 73 E CA 0.312 56.718 56.400 0.009 0.000 0.849 73 E CB 0.359 30.062 29.700 0.005 0.000 0.797 73 E HN 0.212 nan 8.360 nan 0.000 0.482 74 N N 0.209 118.952 118.700 0.071 0.000 2.342 74 N HA 0.282 5.028 4.740 0.010 0.000 0.293 74 N C -1.581 174.072 175.510 0.238 0.000 1.026 74 N CA -0.450 52.678 53.050 0.129 0.000 0.857 74 N CB 1.564 40.112 38.487 0.100 0.000 1.256 74 N HN -0.081 nan 8.380 nan 0.000 0.484 75 F N 1.051 121.050 119.950 0.082 0.000 2.562 75 F HA 0.387 4.916 4.527 0.004 0.000 0.319 75 F C -0.305 175.715 175.800 0.366 0.000 1.154 75 F CA -0.877 57.212 58.000 0.148 0.000 0.931 75 F CB 1.483 40.526 39.000 0.072 0.000 1.198 75 F HN 0.220 nan 8.300 nan 0.000 0.444 76 S N 5.124 120.869 115.700 0.076 0.000 2.578 76 S HA 0.837 5.313 4.470 0.010 0.000 0.301 76 S C -1.737 172.628 174.600 -0.391 0.000 1.091 76 S CA -0.509 57.674 58.200 -0.029 0.000 1.032 76 S CB 1.322 64.501 63.200 -0.035 0.000 1.064 76 S HN 0.637 nan 8.310 nan 0.000 0.508 77 L N 4.640 125.517 121.223 -0.578 0.000 2.376 77 L HA 0.697 5.043 4.340 0.010 0.000 0.275 77 L C -1.651 174.933 176.870 -0.476 0.000 0.987 77 L CA -0.225 54.133 54.840 -0.802 0.000 0.828 77 L CB 1.303 42.392 42.059 -1.616 0.000 1.249 77 L HN 0.647 nan 8.230 nan 0.000 0.409 78 I N 5.798 126.187 120.570 -0.302 0.000 2.436 78 I HA 0.379 4.555 4.170 0.010 0.000 0.289 78 I C -1.091 174.917 176.117 -0.182 0.000 1.010 78 I CA -0.451 60.719 61.300 -0.217 0.000 1.098 78 I CB 1.711 39.611 38.000 -0.167 0.000 1.266 78 I HN 0.305 nan 8.210 nan 0.000 0.434 79 L N 6.887 127.981 121.223 -0.215 0.000 2.297 79 L HA 0.356 4.702 4.340 0.010 0.000 0.277 79 L C 1.400 178.159 176.870 -0.185 0.000 1.040 79 L CA 0.021 54.707 54.840 -0.258 0.000 0.867 79 L CB 0.426 42.302 42.059 -0.306 0.000 1.244 79 L HN 0.509 nan 8.230 nan 0.000 0.433 80 E N 2.351 122.459 120.200 -0.154 0.000 2.153 80 E HA -0.088 4.268 4.350 0.010 0.000 0.194 80 E C 0.377 176.913 176.600 -0.107 0.000 0.988 80 E CA 1.071 57.404 56.400 -0.113 0.000 0.811 80 E CB 0.445 30.092 29.700 -0.089 0.000 0.746 80 E HN 0.387 nan 8.360 nan 0.000 0.466 81 L N 0.508 121.657 121.223 -0.124 0.000 2.514 81 L HA 0.361 4.707 4.340 0.010 0.000 0.257 81 L C -1.077 175.721 176.870 -0.120 0.000 1.101 81 L CA -0.414 54.365 54.840 -0.102 0.000 0.911 81 L CB 1.209 43.219 42.059 -0.082 0.000 1.162 81 L HN -0.167 nan 8.230 nan 0.000 0.477 82 A N 2.230 124.983 122.820 -0.112 0.000 2.492 82 A HA 0.529 4.855 4.320 0.010 0.000 0.254 82 A C 0.516 178.050 177.584 -0.083 0.000 1.091 82 A CA 0.321 52.288 52.037 -0.118 0.000 0.768 82 A CB -0.017 18.925 19.000 -0.096 0.000 1.028 82 A HN 0.633 nan 8.150 nan 0.000 0.498 83 T N 0.715 115.218 114.554 -0.084 0.000 2.943 83 T HA 0.554 4.910 4.350 0.010 0.000 0.284 83 T C -2.210 172.479 174.700 -0.020 0.000 1.015 83 T CA -1.885 60.187 62.100 -0.047 0.000 1.042 83 T CB 1.419 70.260 68.868 -0.046 0.000 1.055 83 T HN 0.238 nan 8.240 nan 0.000 0.500 84 P HA -0.103 nan 4.420 nan 0.000 0.221 84 P C 1.707 179.025 177.300 0.029 0.000 1.145 84 P CA 1.037 64.146 63.100 0.015 0.000 0.795 84 P CB -0.084 31.625 31.700 0.014 0.000 0.775 85 S N -1.057 114.658 115.700 0.024 0.000 2.474 85 S HA -0.167 4.309 4.470 0.010 0.000 0.235 85 S C 1.668 176.311 174.600 0.073 0.000 0.997 85 S CA 0.825 59.049 58.200 0.039 0.000 0.949 85 S CB -0.977 62.240 63.200 0.028 0.000 0.766 85 S HN 0.289 nan 8.310 nan 0.000 0.517 86 Q N 1.073 120.920 119.800 0.078 0.000 2.403 86 Q HA 0.143 4.489 4.340 0.010 0.000 0.203 86 Q C -0.230 175.917 176.000 0.245 0.000 0.932 86 Q CA 0.130 56.041 55.803 0.180 0.000 0.945 86 Q CB 0.026 28.795 28.738 0.051 0.000 1.045 86 Q HN 0.430 nan 8.270 nan 0.000 0.511 87 T N 0.936 115.573 114.554 0.139 0.000 2.853 87 T HA 0.238 4.594 4.350 0.010 0.000 0.298 87 T C -0.064 174.687 174.700 0.084 0.000 0.978 87 T CA 0.242 62.415 62.100 0.122 0.000 1.152 87 T CB 0.777 69.686 68.868 0.068 0.000 0.914 87 T HN 0.075 nan 8.240 nan 0.000 0.539 88 S N 1.755 117.492 115.700 0.062 0.000 2.683 88 S HA 0.367 4.843 4.470 0.010 0.000 0.264 88 S C -1.707 172.817 174.600 -0.128 0.000 1.066 88 S CA -0.811 57.325 58.200 -0.108 0.000 0.846 88 S CB 0.536 63.499 63.200 -0.395 0.000 1.114 88 S HN 0.438 nan 8.310 nan 0.000 0.476 89 V N 2.798 122.589 119.914 -0.204 0.000 2.398 89 V HA 0.524 4.650 4.120 0.010 0.000 0.286 89 V C -1.276 174.586 176.094 -0.387 0.000 1.026 89 V CA -0.322 61.850 62.300 -0.212 0.000 0.868 89 V CB 0.758 32.501 31.823 -0.134 0.000 0.982 89 V HN 0.745 nan 8.190 nan 0.000 0.443 90 Y N 4.271 124.476 120.300 -0.158 0.000 2.341 90 Y HA 0.652 5.208 4.550 0.010 0.000 0.337 90 Y C -0.334 175.535 175.900 -0.051 0.000 1.014 90 Y CA -0.534 57.612 58.100 0.078 0.000 1.111 90 Y CB 1.564 40.117 38.460 0.154 0.000 1.194 90 Y HN 0.514 nan 8.280 nan 0.000 0.462 91 F N 2.234 122.543 119.950 0.599 0.000 2.467 91 F HA 0.454 4.987 4.527 0.009 0.000 0.336 91 F C -0.036 175.976 175.800 0.353 0.000 1.123 91 F CA -0.953 57.326 58.000 0.466 0.000 0.964 91 F CB 1.086 40.326 39.000 0.400 0.000 1.136 91 F HN 0.432 nan 8.300 nan 0.000 0.447 92 c N 3.273 121.898 118.600 0.041 0.000 2.370 92 c HA 0.943 5.519 4.570 0.010 0.000 0.354 92 c C -0.139 173.973 174.090 0.038 0.000 1.218 92 c CA -0.125 55.954 56.329 -0.417 0.000 2.154 92 c CB -0.264 41.759 42.510 -0.811 0.000 2.391 92 c HN 0.963 nan 8.230 nan 0.000 0.540 93 A N 3.510 126.341 122.820 0.018 0.000 2.515 93 A HA 0.827 5.153 4.320 0.010 0.000 0.298 93 A C -0.491 177.167 177.584 0.125 0.000 1.059 93 A CA -0.123 51.859 52.037 -0.091 0.000 0.698 93 A CB 1.548 20.245 19.000 -0.505 0.000 1.289 93 A HN 1.606 nan 8.150 nan 0.000 0.404 94 S N 0.583 116.376 115.700 0.155 0.000 2.566 94 S HA 0.944 5.420 4.470 0.010 0.000 0.298 94 S C -0.022 174.684 174.600 0.177 0.000 1.083 94 S CA -0.022 58.321 58.200 0.238 0.000 0.978 94 S CB 1.791 65.168 63.200 0.294 0.000 1.073 94 S HN 2.186 nan 8.310 nan 0.000 0.491 95 G N 0.699 109.503 108.800 0.006 0.000 2.687 95 G HA2 0.644 4.610 3.960 0.010 0.000 0.291 95 G HA3 0.644 4.610 3.960 0.010 0.000 0.291 95 G C -1.908 172.776 174.900 -0.361 0.000 1.420 95 G CA -0.514 44.438 45.100 -0.247 0.000 0.796 95 G HN 0.937 nan 8.290 nan 0.000 0.485 105 L N 4.613 125.640 121.223 -0.326 0.000 2.409 105 L HA 0.677 5.023 4.340 0.010 0.000 0.272 105 L C -1.792 174.788 176.870 -0.482 0.000 0.980 105 L CA -0.372 54.270 54.840 -0.329 0.000 0.826 105 L CB 1.615 43.451 42.059 -0.372 0.000 1.268 105 L HN 0.624 nan 8.230 nan 0.000 0.407 106 F N 4.362 124.230 119.950 -0.137 0.000 2.469 106 F HA 0.583 5.115 4.527 0.009 0.000 0.332 106 F C -0.454 175.259 175.800 -0.146 0.000 1.103 106 F CA -0.314 57.672 58.000 -0.023 0.000 0.979 106 F CB 1.527 40.583 39.000 0.093 0.000 1.137 106 F HN 0.217 nan 8.300 nan 0.000 0.463 107 F N 0.771 120.841 119.950 0.201 0.000 2.492 107 F HA 0.636 5.170 4.527 0.010 0.000 0.327 107 F C 0.926 176.857 175.800 0.218 0.000 1.079 107 F CA -0.741 57.355 58.000 0.161 0.000 0.967 107 F CB 1.337 40.354 39.000 0.029 0.000 1.169 107 F HN 0.566 nan 8.300 nan 0.000 0.472 108 G N -0.215 108.843 108.800 0.431 0.000 2.583 108 G HA2 -0.026 3.940 3.960 0.010 0.000 0.275 108 G HA3 -0.026 3.940 3.960 0.010 0.000 0.275 108 G C 0.192 175.388 174.900 0.494 0.000 1.342 108 G CA -0.007 45.321 45.100 0.381 0.000 1.030 108 G HN 0.859 nan 8.290 nan 0.000 0.520 109 H N -1.276 117.982 119.070 0.313 0.000 2.563 109 H HA 0.382 4.944 4.556 0.010 0.000 0.264 109 H C 1.134 176.645 175.328 0.305 0.000 0.957 109 H CA 1.188 57.410 56.048 0.290 0.000 1.173 109 H CB -0.011 29.854 29.762 0.173 0.000 1.420 109 H HN 1.091 nan 8.280 nan 0.000 0.551 110 G N -0.413 108.501 108.800 0.190 0.000 2.629 110 G HA2 -0.089 3.877 3.960 0.010 0.000 0.686 110 G HA3 -0.089 3.877 3.960 0.010 0.000 0.686 110 G C -0.814 174.032 174.900 -0.090 0.000 1.232 110 G CA -0.339 44.537 45.100 -0.372 0.000 0.803 110 G HN 0.299 nan 8.290 nan 0.000 0.638 111 T N 1.636 116.128 114.554 -0.103 0.000 2.906 111 T HA 0.454 4.810 4.350 0.010 0.000 0.302 111 T C 0.146 174.890 174.700 0.073 0.000 1.002 111 T CA -0.590 61.552 62.100 0.070 0.000 0.988 111 T CB 1.345 70.316 68.868 0.173 0.000 0.972 111 T HN 0.660 nan 8.240 nan 0.000 0.447 112 K N 3.365 123.799 120.400 0.057 0.000 2.312 112 K HA 0.424 4.750 4.320 0.010 0.000 0.287 112 K C -0.806 175.855 176.600 0.102 0.000 1.062 112 K CA -0.628 55.700 56.287 0.068 0.000 0.934 112 K CB 0.389 32.917 32.500 0.048 0.000 1.027 112 K HN 0.321 nan 8.250 nan 0.000 0.478 113 L N 3.382 124.701 121.223 0.159 0.000 2.313 113 L HA 0.338 4.684 4.340 0.010 0.000 0.283 113 L C -0.907 176.031 176.870 0.113 0.000 1.013 113 L CA 0.136 55.062 54.840 0.144 0.000 0.816 113 L CB 1.820 44.004 42.059 0.208 0.000 1.236 113 L HN 0.491 nan 8.230 nan 0.000 0.419 114 S N 4.661 120.401 115.700 0.067 0.000 2.530 114 S HA 0.692 5.168 4.470 0.010 0.000 0.322 114 S C -0.998 173.623 174.600 0.035 0.000 1.085 114 S CA -0.558 57.673 58.200 0.051 0.000 1.096 114 S CB 0.775 63.998 63.200 0.038 0.000 0.988 114 S HN 0.457 nan 8.310 nan 0.000 0.466 115 V N 7.355 127.290 119.914 0.035 0.000 2.347 115 V HA 0.416 4.542 4.120 0.010 0.000 0.280 115 V C 0.233 176.335 176.094 0.012 0.000 1.021 115 V CA -0.619 61.690 62.300 0.015 0.000 0.847 115 V CB 0.773 32.601 31.823 0.008 0.000 0.990 115 V HN 0.822 nan 8.190 nan 0.000 0.444 202 S N 0.242 115.942 115.700 0.000 0.000 2.617 202 S HA 0.660 5.136 4.470 0.010 0.000 0.255 202 S C 2.025 176.626 174.600 0.001 0.000 1.318 202 S CA 0.570 58.770 58.200 -0.001 0.000 0.978 202 S CB 1.352 64.550 63.200 -0.003 0.000 0.961 202 S HN 1.501 nan 8.310 nan 0.000 0.582 203 A N 0.650 123.470 122.820 0.000 0.000 1.845 203 A HA -0.104 4.222 4.320 0.010 0.000 0.215 203 A C 1.866 179.451 177.584 0.002 0.000 1.195 203 A CA 2.125 54.162 52.037 0.001 0.000 0.616 203 A CB -1.720 nan 19.000 nan 0.000 0.832 203 A HN 0.992 nan 8.150 nan 0.000 0.443 204 D N -0.046 120.355 120.400 0.001 0.000 2.137 204 D HA -0.217 4.429 4.640 0.010 0.000 0.189 204 D C 1.344 177.647 176.300 0.005 0.000 0.998 204 D CA 1.904 55.906 54.000 0.003 0.000 0.839 204 D CB -0.294 40.507 40.800 0.002 0.000 0.962 204 D HN 0.416 nan 8.370 nan 0.000 0.446 205 D N 0.122 120.525 120.400 0.005 0.000 2.303 205 D HA -0.288 4.358 4.640 0.010 0.000 0.190 205 D C 1.980 178.286 176.300 0.010 0.000 1.011 205 D CA 2.229 56.234 54.000 0.008 0.000 0.860 205 D CB -1.017 39.787 40.800 0.007 0.000 0.961 205 D HN 0.398 nan 8.370 nan 0.000 0.453 206 A N 0.920 123.746 122.820 0.009 0.000 1.972 206 A HA -0.111 4.215 4.320 0.010 0.000 0.219 206 A C 2.294 179.884 177.584 0.011 0.000 1.169 206 A CA 3.160 55.203 52.037 0.010 0.000 0.635 206 A CB -0.879 18.126 19.000 0.008 0.000 0.810 206 A HN 0.368 nan 8.150 nan 0.000 0.446 207 K N -0.704 119.701 120.400 0.009 0.000 1.965 207 K HA -0.137 4.189 4.320 0.010 0.000 0.218 207 K C 2.465 179.071 176.600 0.012 0.000 1.048 207 K CA 3.122 59.414 56.287 0.009 0.000 0.960 207 K CB -1.738 nan 32.500 nan 0.000 0.732 207 K HN 0.851 nan 8.250 nan 0.000 0.444 208 K N 1.547 121.954 120.400 0.012 0.000 2.148 208 K HA -0.323 4.003 4.320 0.010 0.000 0.213 208 K C 2.107 178.718 176.600 0.019 0.000 1.050 208 K CA 2.630 58.925 56.287 0.015 0.000 0.932 208 K CB -1.420 31.089 32.500 0.014 0.000 0.717 208 K HN 0.699 nan 8.250 nan 0.000 0.462 209 D N -0.693 119.719 120.400 0.019 0.000 2.149 209 D HA 0.100 4.746 4.640 0.010 0.000 0.201 209 D C 2.292 178.607 176.300 0.026 0.000 0.972 209 D CA 1.416 55.430 54.000 0.023 0.000 0.835 209 D CB -0.383 40.430 40.800 0.022 0.000 0.966 209 D HN 0.536 nan 8.370 nan 0.000 0.476 210 A N 0.981 123.814 122.820 0.022 0.000 1.972 210 A HA -0.034 4.292 4.320 0.010 0.000 0.219 210 A C 2.270 179.870 177.584 0.027 0.000 1.169 210 A CA 1.952 54.003 52.037 0.023 0.000 0.635 210 A CB -0.556 18.454 19.000 0.017 0.000 0.810 210 A HN 0.223 nan 8.150 nan 0.000 0.446 211 A N -0.427 122.408 122.820 0.024 0.000 1.930 211 A HA 0.060 4.386 4.320 0.010 0.000 0.217 211 A C 2.373 179.979 177.584 0.037 0.000 1.175 211 A CA 2.619 54.671 52.037 0.025 0.000 0.627 211 A CB -0.796 18.216 19.000 0.019 0.000 0.815 211 A HN 0.663 nan 8.150 nan 0.000 0.443 212 K N 0.427 120.850 120.400 0.039 0.000 2.031 212 K HA -0.044 4.282 4.320 0.010 0.000 0.205 212 K C 2.120 178.758 176.600 0.063 0.000 1.049 212 K CA 1.809 58.124 56.287 0.048 0.000 0.939 212 K CB -0.704 31.821 32.500 0.041 0.000 0.717 212 K HN 0.588 nan 8.250 nan 0.000 0.438 213 K N 0.539 120.975 120.400 0.060 0.000 2.032 213 K HA -0.250 4.076 4.320 0.010 0.000 0.209 213 K C 2.119 178.779 176.600 0.101 0.000 1.048 213 K CA 2.151 58.481 56.287 0.073 0.000 0.927 213 K CB -0.453 32.082 32.500 0.057 0.000 0.712 213 K HN 0.467 nan 8.250 nan 0.000 0.441 214 D N -0.355 120.097 120.400 0.087 0.000 2.158 214 D HA -0.097 4.549 4.640 0.010 0.000 0.197 214 D C 0.837 177.228 176.300 0.151 0.000 0.995 214 D CA 1.367 55.426 54.000 0.098 0.000 0.846 214 D CB -0.191 40.638 40.800 0.048 0.000 0.941 214 D HN 0.366 nan 8.370 nan 0.000 0.456 303 V N 1.098 121.067 119.914 0.091 0.000 2.459 303 V HA 0.887 5.013 4.120 0.010 0.000 0.295 303 V C -0.132 176.007 176.094 0.074 0.000 1.029 303 V CA -0.418 61.927 62.300 0.075 0.000 0.874 303 V CB 1.450 33.234 31.823 -0.065 0.000 0.985 303 V HN 0.813 nan 8.190 nan 0.000 0.438 304 R N 3.512 124.067 120.500 0.091 0.000 2.437 304 R HA 0.781 5.127 4.340 0.010 0.000 0.310 304 R C -0.585 175.760 176.300 0.075 0.000 0.955 304 R CA -0.708 55.439 56.100 0.078 0.000 0.851 304 R CB 1.285 31.631 30.300 0.077 0.000 1.161 304 R HN 0.808 nan 8.270 nan 0.000 0.446 305 Q N 0.574 120.413 119.800 0.065 0.000 2.345 305 Q HA 0.680 5.026 4.340 0.010 0.000 0.268 305 Q C -0.977 175.069 176.000 0.077 0.000 1.054 305 Q CA -0.886 54.963 55.803 0.077 0.000 0.835 305 Q CB 2.484 31.250 28.738 0.046 0.000 1.339 305 Q HN 0.673 nan 8.270 nan 0.000 0.447 306 S N 1.820 117.576 115.700 0.094 0.000 2.540 306 S HA 0.698 5.174 4.470 0.010 0.000 0.275 306 S C -2.705 171.936 174.600 0.069 0.000 1.123 306 S CA -1.380 56.862 58.200 0.071 0.000 0.907 306 S CB 1.425 64.662 63.200 0.062 0.000 1.081 306 S HN 0.347 nan 8.310 nan 0.000 0.476 307 P HA 0.417 nan 4.420 nan 0.000 0.284 307 P C 0.098 177.432 177.300 0.056 0.000 1.287 307 P CA -0.499 62.627 63.100 0.043 0.000 0.824 307 P CB 0.569 32.287 31.700 0.029 0.000 1.180 308 Q N -0.839 118.999 119.800 0.064 0.000 2.170 308 Q HA -0.020 4.326 4.340 0.010 0.000 0.203 308 Q C 0.544 176.637 176.000 0.154 0.000 0.976 308 Q CA 1.259 57.122 55.803 0.100 0.000 0.858 308 Q CB -0.108 28.686 28.738 0.093 0.000 0.907 308 Q HN 0.324 nan 8.270 nan 0.000 0.433 309 S N -0.239 115.527 115.700 0.110 0.000 2.594 309 S HA 0.552 5.028 4.470 0.010 0.000 0.296 309 S C -1.551 173.098 174.600 0.081 0.000 1.124 309 S CA -0.688 57.590 58.200 0.129 0.000 1.011 309 S CB 0.890 64.153 63.200 0.105 0.000 1.016 309 S HN 0.231 nan 8.310 nan 0.000 0.485 310 L N 4.394 125.660 121.223 0.073 0.000 2.406 310 L HA 0.567 4.913 4.340 0.010 0.000 0.272 310 L C -0.982 175.914 176.870 0.044 0.000 0.980 310 L CA -0.281 54.573 54.840 0.023 0.000 0.831 310 L CB 2.110 44.154 42.059 -0.026 0.000 1.253 310 L HN 0.639 nan 8.230 nan 0.000 0.406 311 T N 4.113 118.671 114.554 0.007 0.000 2.770 311 T HA 0.555 4.911 4.350 0.010 0.000 0.283 311 T C -0.292 174.304 174.700 -0.173 0.000 0.988 311 T CA -0.419 61.645 62.100 -0.061 0.000 0.957 311 T CB 1.529 70.325 68.868 -0.121 0.000 0.930 311 T HN 0.416 nan 8.240 nan 0.000 0.443 312 V N 0.278 120.077 119.914 -0.191 0.000 3.102 312 V HA 0.808 4.934 4.120 0.010 0.000 0.312 312 V C -1.311 174.628 176.094 -0.258 0.000 1.135 312 V CA -1.657 60.525 62.300 -0.197 0.000 1.022 312 V CB 1.531 33.314 31.823 -0.066 0.000 1.056 312 V HN 0.883 nan 8.190 nan 0.000 0.436 313 W N 0.521 121.829 121.300 0.013 0.000 2.359 313 W HA 0.581 5.247 4.660 0.010 0.000 0.344 313 W C 0.684 177.209 176.519 0.010 0.000 1.170 313 W CA -0.213 57.141 57.345 0.014 0.000 1.296 313 W CB 0.815 30.279 29.460 0.006 0.000 1.197 313 W HN 0.898 nan 8.180 nan 0.000 0.618 314 E N 1.000 121.366 120.200 0.276 0.000 2.384 314 E HA 0.355 4.710 4.350 0.010 0.000 0.266 314 E C 1.078 177.751 176.600 0.123 0.000 1.012 314 E CA 0.723 57.215 56.400 0.154 0.000 0.901 314 E CB 0.708 30.488 29.700 0.133 0.000 0.967 314 E HN 0.754 nan 8.360 nan 0.000 0.435 315 G N 2.743 111.585 108.800 0.070 0.000 2.258 315 G HA2 -0.296 3.670 3.960 0.010 0.000 0.233 315 G HA3 -0.296 3.670 3.960 0.010 0.000 0.233 315 G C 0.110 175.034 174.900 0.041 0.000 1.006 315 G CA 0.222 45.349 45.100 0.045 0.000 0.620 315 G HN 0.632 nan 8.290 nan 0.000 0.511 316 E N 0.653 120.891 120.200 0.063 0.000 2.391 316 E HA 0.447 4.803 4.350 0.010 0.000 0.255 316 E C -0.203 176.391 176.600 -0.010 0.000 1.187 316 E CA 0.342 56.766 56.400 0.039 0.000 0.941 316 E CB 0.410 30.146 29.700 0.060 0.000 1.010 316 E HN 0.131 nan 8.360 nan 0.000 0.458 317 T N 1.161 115.696 114.554 -0.033 0.000 2.733 317 T HA 0.362 4.718 4.350 0.010 0.000 0.294 317 T C -0.392 174.237 174.700 -0.119 0.000 0.956 317 T CA -0.589 61.467 62.100 -0.073 0.000 0.987 317 T CB 0.967 69.804 68.868 -0.052 0.000 0.920 317 T HN 0.471 nan 8.240 nan 0.000 0.470 318 A N 4.889 127.623 122.820 -0.144 0.000 2.354 318 A HA 0.592 4.918 4.320 0.010 0.000 0.281 318 A C 0.101 177.524 177.584 -0.268 0.000 1.174 318 A CA -0.530 51.400 52.037 -0.178 0.000 0.828 318 A CB -0.239 18.661 19.000 -0.167 0.000 1.099 318 A HN 0.884 nan 8.150 nan 0.000 0.516 319 I N 3.542 123.939 120.570 -0.289 0.000 2.339 319 I HA 0.326 4.502 4.170 0.010 0.000 0.290 319 I C -1.040 174.949 176.117 -0.212 0.000 0.994 319 I CA -0.510 60.567 61.300 -0.372 0.000 1.191 319 I CB 1.301 39.016 38.000 -0.476 0.000 1.343 319 I HN 0.404 nan 8.210 nan 0.000 0.458 320 L N 7.175 128.282 121.223 -0.193 0.000 2.346 320 L HA 0.513 4.859 4.340 0.010 0.000 0.276 320 L C -0.209 176.725 176.870 0.107 0.000 1.006 320 L CA -0.322 54.485 54.840 -0.055 0.000 0.817 320 L CB 1.477 43.460 42.059 -0.127 0.000 1.272 320 L HN 0.508 nan 8.230 nan 0.000 0.421 321 N N 1.016 119.861 118.700 0.241 0.000 2.272 321 N HA 0.653 5.399 4.740 0.010 0.000 0.305 321 N C -1.570 174.145 175.510 0.340 0.000 1.103 321 N CA -0.383 52.833 53.050 0.275 0.000 0.791 321 N CB 2.725 41.297 38.487 0.143 0.000 1.356 321 N HN 0.532 nan 8.380 nan 0.000 0.486 322 c N 0.717 119.514 118.600 0.328 0.000 3.086 322 c HA 0.779 5.355 4.570 0.010 0.000 0.311 322 c C -0.892 173.322 174.090 0.207 0.000 1.260 322 c CA -0.202 56.267 56.329 0.233 0.000 1.426 322 c CB 1.163 43.796 42.510 0.204 0.000 1.826 322 c HN 0.885 nan 8.230 nan 0.000 0.474 323 S N 2.469 118.281 115.700 0.188 0.000 2.547 323 S HA 0.870 5.346 4.470 0.010 0.000 0.270 323 S C -1.344 173.410 174.600 0.258 0.000 1.150 323 S CA -0.497 57.806 58.200 0.171 0.000 0.850 323 S CB 1.514 64.749 63.200 0.059 0.000 1.118 323 S HN 1.760 nan 8.310 nan 0.000 0.461 324 Y N -0.356 120.025 120.300 0.136 0.000 2.655 324 Y HA 0.836 5.392 4.550 0.010 0.000 0.336 324 Y C 0.083 176.105 175.900 0.204 0.000 1.154 324 Y CA -1.008 57.224 58.100 0.219 0.000 1.055 324 Y CB 0.841 39.519 38.460 0.363 0.000 1.295 324 Y HN 0.511 nan 8.280 nan 0.000 0.465 325 E N -0.125 120.269 120.200 0.323 0.000 2.474 325 E HA 0.063 4.419 4.350 0.010 0.000 0.215 325 E C -0.625 176.072 176.600 0.162 0.000 0.867 325 E CA 0.010 56.485 56.400 0.126 0.000 1.135 325 E CB 0.346 30.103 29.700 0.095 0.000 1.147 325 E HN 0.626 nan 8.360 nan 0.000 0.534 326 N N 1.423 120.286 118.700 0.273 0.000 2.442 326 N HA 0.024 4.770 4.740 0.010 0.000 0.265 326 N C 0.605 176.221 175.510 0.176 0.000 1.138 326 N CA 0.223 53.271 53.050 -0.005 0.000 0.956 326 N CB 0.923 39.061 38.487 -0.582 0.000 1.067 326 N HN -0.223 nan 8.380 nan 0.000 0.474 327 S N 2.161 117.927 115.700 0.111 0.000 2.481 327 S HA -0.068 4.408 4.470 0.010 0.000 0.231 327 S C 1.721 176.406 174.600 0.143 0.000 0.996 327 S CA 0.676 58.995 58.200 0.197 0.000 0.942 327 S CB -0.034 63.228 63.200 0.105 0.000 0.768 327 S HN 0.696 nan 8.310 nan 0.000 0.520 328 A N 1.282 124.075 122.820 -0.045 0.000 2.014 328 A HA 0.214 4.540 4.320 0.010 0.000 0.218 328 A C 0.414 177.980 177.584 -0.030 0.000 1.163 328 A CA 0.241 52.231 52.037 -0.079 0.000 0.652 328 A CB -0.603 18.286 19.000 -0.185 0.000 0.808 328 A HN 0.356 nan 8.150 nan 0.000 0.449 329 F N 1.595 121.560 119.950 0.024 0.000 2.612 329 F HA 0.139 4.672 4.527 0.010 0.000 0.389 329 F C 1.054 176.772 175.800 -0.137 0.000 1.055 329 F CA 0.308 58.186 58.000 -0.204 0.000 1.232 329 F CB 0.334 39.091 39.000 -0.405 0.000 1.044 329 F HN 0.450 nan 8.300 nan 0.000 0.560 330 D N 0.720 121.087 120.400 -0.055 0.000 2.486 330 D HA 0.014 4.660 4.640 0.010 0.000 0.243 330 D C -0.554 175.721 176.300 -0.042 0.000 1.146 330 D CA 0.014 54.050 54.000 0.059 0.000 0.821 330 D CB -0.465 40.394 40.800 0.098 0.000 1.201 330 D HN 0.291 nan 8.370 nan 0.000 0.525 331 Y N 0.915 120.929 120.300 -0.476 0.000 2.341 331 Y HA 0.560 5.116 4.550 0.010 0.000 0.338 331 Y C -1.776 173.706 175.900 -0.697 0.000 0.965 331 Y CA -2.092 55.773 58.100 -0.392 0.000 1.108 331 Y CB 1.001 39.315 38.460 -0.244 0.000 1.180 331 Y HN -0.236 nan 8.280 nan 0.000 0.458 332 F N 8.424 127.934 119.950 -0.733 0.000 2.564 332 F HA 0.409 4.942 4.527 0.010 0.000 0.368 332 F C -2.473 172.955 175.800 -0.620 0.000 1.127 332 F CA -2.153 55.475 58.000 -0.621 0.000 1.170 332 F CB 1.115 39.898 39.000 -0.360 0.000 1.397 332 F HN 0.340 nan 8.300 nan 0.000 0.493 333 P HA 0.132 nan 4.420 nan 0.000 0.282 333 P C -1.013 176.211 177.300 -0.126 0.000 1.249 333 P CA -0.300 62.579 63.100 -0.369 0.000 0.806 333 P CB 1.112 32.586 31.700 -0.377 0.000 0.984 334 W N 2.038 123.263 121.300 -0.124 0.000 2.496 334 W HA 0.440 5.106 4.660 0.010 0.000 0.327 334 W C -0.264 176.138 176.519 -0.195 0.000 1.086 334 W CA 0.215 57.562 57.345 0.003 0.000 1.222 334 W CB 0.789 30.272 29.460 0.040 0.000 1.304 334 W HN 0.310 nan 8.180 nan 0.000 0.547 335 Y N 1.142 121.613 120.300 0.285 0.000 2.429 335 Y HA 0.353 4.910 4.550 0.010 0.000 0.342 335 Y C 0.043 175.986 175.900 0.072 0.000 1.004 335 Y CA -1.201 56.997 58.100 0.165 0.000 1.075 335 Y CB 2.013 40.579 38.460 0.176 0.000 1.214 335 Y HN 0.281 nan 8.280 nan 0.000 0.455 336 Q N 3.088 122.865 119.800 -0.038 0.000 2.331 336 Q HA 0.340 4.686 4.340 0.010 0.000 0.267 336 Q C -1.455 174.305 176.000 -0.399 0.000 1.006 336 Q CA -0.825 54.700 55.803 -0.463 0.000 0.818 336 Q CB 1.632 30.073 28.738 -0.495 0.000 1.276 336 Q HN 0.756 nan 8.270 nan 0.000 0.450 337 Q N 4.426 123.913 119.800 -0.521 0.000 2.290 337 Q HA 0.344 4.690 4.340 0.010 0.000 0.269 337 Q C -1.636 174.123 176.000 -0.402 0.000 1.016 337 Q CA -0.526 55.097 55.803 -0.300 0.000 0.754 337 Q CB 0.881 29.617 28.738 -0.003 0.000 1.247 337 Q HN 0.514 nan 8.270 nan 0.000 0.451 338 F N 3.631 123.556 119.950 -0.041 0.000 2.371 338 F HA 0.459 4.992 4.527 0.010 0.000 0.329 338 F C -1.773 174.030 175.800 0.005 0.000 1.107 338 F CA -2.250 55.738 58.000 -0.020 0.000 1.137 338 F CB 0.433 39.426 39.000 -0.012 0.000 1.214 338 F HN 0.484 nan 8.300 nan 0.000 0.536 339 P HA 0.141 nan 4.420 nan 0.000 0.265 339 P C 0.437 177.802 177.300 0.108 0.000 1.193 339 P CA 0.956 64.134 63.100 0.131 0.000 0.765 339 P CB 0.453 32.227 31.700 0.124 0.000 0.823 340 G N 1.482 110.327 108.800 0.075 0.000 2.168 340 G HA2 -0.248 3.718 3.960 0.010 0.000 0.257 340 G HA3 -0.248 3.718 3.960 0.010 0.000 0.257 340 G C -0.075 174.858 174.900 0.055 0.000 0.997 340 G CA 0.048 45.180 45.100 0.055 0.000 0.708 340 G HN 0.577 nan 8.290 nan 0.000 0.520 341 E N -1.051 119.192 120.200 0.071 0.000 2.410 341 E HA 0.611 4.967 4.350 0.010 0.000 0.269 341 E C 0.584 177.206 176.600 0.036 0.000 0.937 341 E CA -0.716 55.723 56.400 0.065 0.000 0.793 341 E CB 1.334 31.105 29.700 0.118 0.000 1.314 341 E HN 0.366 nan 8.360 nan 0.000 0.447 342 G N 1.013 109.824 108.800 0.018 0.000 2.507 342 G HA2 0.410 4.376 3.960 0.010 0.000 0.271 342 G HA3 0.410 4.376 3.960 0.010 0.000 0.271 342 G C -2.443 172.457 174.900 -0.000 0.000 1.189 342 G CA -0.980 44.107 45.100 -0.022 0.000 0.859 342 G HN 0.170 nan 8.290 nan 0.000 0.542 343 P HA 0.401 nan 4.420 nan 0.000 0.271 343 P C -0.500 176.916 177.300 0.194 0.000 1.218 343 P CA 0.017 63.147 63.100 0.049 0.000 0.780 343 P CB 1.268 32.901 31.700 -0.113 0.000 0.901 344 A N 2.839 125.802 122.820 0.238 0.000 2.371 344 A HA 0.527 4.853 4.320 0.010 0.000 0.311 344 A C -0.813 176.781 177.584 0.017 0.000 1.068 344 A CA -0.860 51.281 52.037 0.173 0.000 0.744 344 A CB 0.665 19.715 19.000 0.083 0.000 1.239 344 A HN 0.574 nan 8.150 nan 0.000 0.435 345 L N 2.171 123.266 121.223 -0.213 0.000 2.540 345 L HA 0.134 4.480 4.340 0.010 0.000 0.276 345 L C 0.790 177.479 176.870 -0.301 0.000 1.212 345 L CA 0.220 54.707 54.840 -0.589 0.000 0.893 345 L CB 0.582 42.382 42.059 -0.433 0.000 1.138 345 L HN 0.817 nan 8.230 nan 0.000 0.491 346 L N 6.405 127.445 121.223 -0.305 0.000 2.265 346 L HA 0.507 4.853 4.340 0.010 0.000 0.195 346 L C 0.180 176.917 176.870 -0.221 0.000 1.083 346 L CA 0.950 55.636 54.840 -0.257 0.000 0.798 346 L CB 0.204 42.126 42.059 -0.227 0.000 0.989 346 L HN 0.648 nan 8.230 nan 0.000 0.472 347 I N -0.821 119.670 120.570 -0.131 0.000 2.800 347 I HA 0.377 4.553 4.170 0.010 0.000 0.294 347 I C -1.625 174.507 176.117 0.026 0.000 1.538 347 I CA -0.170 61.097 61.300 -0.054 0.000 1.010 347 I CB 1.889 39.851 38.000 -0.064 0.000 1.381 347 I HN 0.204 nan 8.210 nan 0.000 0.462 348 S N 6.715 122.444 115.700 0.049 0.000 2.595 348 S HA 0.786 5.262 4.470 0.010 0.000 0.281 348 S C -1.076 173.577 174.600 0.087 0.000 1.117 348 S CA -0.747 57.487 58.200 0.058 0.000 0.873 348 S CB 2.305 65.531 63.200 0.042 0.000 1.108 348 S HN 0.701 nan 8.310 nan 0.000 0.477 349 I N 1.002 121.612 120.570 0.067 0.000 2.730 349 I HA 0.548 4.724 4.170 0.010 0.000 0.298 349 I C -1.620 174.541 176.117 0.073 0.000 1.089 349 I CA -1.463 59.861 61.300 0.039 0.000 1.041 349 I CB 1.624 39.599 38.000 -0.041 0.000 1.235 349 I HN 0.721 nan 8.210 nan 0.000 0.423 350 L N 4.963 126.221 121.223 0.059 0.000 2.343 350 L HA 0.333 4.679 4.340 0.010 0.000 0.275 350 L C 1.392 178.215 176.870 -0.078 0.000 1.056 350 L CA -0.272 54.612 54.840 0.074 0.000 0.804 350 L CB 1.935 44.036 42.059 0.070 0.000 1.203 350 L HN 0.782 nan 8.230 nan 0.000 0.440 351 S N 0.508 116.182 115.700 -0.045 0.000 2.493 351 S HA -0.132 4.344 4.470 0.010 0.000 0.243 351 S C 1.521 176.206 174.600 0.142 0.000 0.991 351 S CA 0.848 59.026 58.200 -0.036 0.000 0.957 351 S CB -0.659 62.706 63.200 0.275 0.000 0.756 351 S HN 0.621 nan 8.310 nan 0.000 0.521 352 V N -1.322 118.647 119.914 0.092 0.000 2.913 352 V HA 0.127 4.253 4.120 0.010 0.000 0.260 352 V C 0.940 177.102 176.094 0.113 0.000 1.098 352 V CA 0.952 63.314 62.300 0.104 0.000 1.121 352 V CB -1.044 30.821 31.823 0.070 0.000 0.714 352 V HN 0.514 nan 8.190 nan 0.000 0.487 353 S N 0.620 116.379 115.700 0.098 0.000 2.607 353 S HA 0.489 4.965 4.470 0.010 0.000 0.303 353 S C 0.414 175.136 174.600 0.203 0.000 1.086 353 S CA -0.000 58.264 58.200 0.106 0.000 0.995 353 S CB 1.818 65.047 63.200 0.048 0.000 1.084 353 S HN 0.700 nan 8.310 nan 0.000 0.507 354 D N 1.723 122.231 120.400 0.181 0.000 2.398 354 D HA 0.232 4.878 4.640 0.010 0.000 0.210 354 D C -0.023 176.380 176.300 0.172 0.000 1.094 354 D CA 0.096 54.239 54.000 0.238 0.000 0.839 354 D CB 0.109 41.015 40.800 0.178 0.000 0.963 354 D HN 0.389 nan 8.370 nan 0.000 0.506 355 K N -0.210 120.229 120.400 0.065 0.000 2.589 355 K HA 0.306 4.632 4.320 0.010 0.000 0.253 355 K C -1.897 174.639 176.600 -0.107 0.000 0.974 355 K CA -0.669 55.567 56.287 -0.084 0.000 0.835 355 K CB 1.750 34.202 32.500 -0.081 0.000 1.272 355 K HN -0.073 nan 8.250 nan 0.000 0.444 356 K N 2.698 122.998 120.400 -0.166 0.000 2.397 356 K HA 0.320 4.646 4.320 0.010 0.000 0.253 356 K C -1.591 174.914 176.600 -0.157 0.000 0.932 356 K CA -0.495 55.724 56.287 -0.114 0.000 0.795 356 K CB 1.833 34.304 32.500 -0.049 0.000 1.159 356 K HN 0.514 nan 8.250 nan 0.000 0.424 357 E N 2.857 122.994 120.200 -0.105 0.000 2.199 357 E HA 0.259 4.615 4.350 0.010 0.000 0.265 357 E C -1.668 174.918 176.600 -0.022 0.000 0.882 357 E CA -0.654 55.692 56.400 -0.090 0.000 0.759 357 E CB 1.252 30.888 29.700 -0.106 0.000 1.148 357 E HN 0.589 nan 8.360 nan 0.000 0.412 358 D N 3.762 124.175 120.400 0.023 0.000 2.328 358 D HA 0.367 5.013 4.640 0.010 0.000 0.243 358 D C -0.185 176.186 176.300 0.120 0.000 1.324 358 D CA 0.832 54.872 54.000 0.068 0.000 0.966 358 D CB 0.678 41.526 40.800 0.079 0.000 1.324 358 D HN 0.782 nan 8.370 nan 0.000 0.549 362 F N 2.107 122.031 119.950 -0.044 0.000 2.371 362 F HA 0.371 4.903 4.527 0.010 0.000 0.363 362 F C 0.292 176.012 175.800 -0.133 0.000 1.122 362 F CA -0.122 57.827 58.000 -0.085 0.000 1.129 362 F CB 1.761 40.719 39.000 -0.069 0.000 1.173 362 F HN -0.289 nan 8.300 nan 0.000 0.489 363 T N 5.028 119.551 114.554 -0.052 0.000 2.812 363 T HA 0.538 4.894 4.350 0.010 0.000 0.282 363 T C -0.138 174.361 174.700 -0.335 0.000 0.990 363 T CA -0.556 61.387 62.100 -0.262 0.000 0.960 363 T CB 1.171 69.758 68.868 -0.468 0.000 0.948 363 T HN 0.260 nan 8.240 nan 0.000 0.438 364 I N 3.275 123.642 120.570 -0.338 0.000 2.371 364 I HA 0.380 4.556 4.170 0.010 0.000 0.290 364 I C -0.675 175.202 176.117 -0.399 0.000 1.028 364 I CA -0.488 60.651 61.300 -0.267 0.000 1.345 364 I CB 0.481 38.445 38.000 -0.059 0.000 1.407 364 I HN 0.519 nan 8.210 nan 0.000 0.501 365 F N 6.570 126.512 119.950 -0.013 0.000 2.444 365 F HA 0.455 4.988 4.527 0.010 0.000 0.342 365 F C -0.369 175.506 175.800 0.126 0.000 1.121 365 F CA -0.669 57.332 58.000 0.002 0.000 0.997 365 F CB 1.523 40.462 39.000 -0.103 0.000 1.130 365 F HN 0.275 nan 8.300 nan 0.000 0.454 366 F N 4.662 124.697 119.950 0.142 0.000 2.536 366 F HA 0.431 4.964 4.527 0.010 0.000 0.322 366 F C -0.964 174.876 175.800 0.067 0.000 1.144 366 F CA -0.716 57.323 58.000 0.065 0.000 0.924 366 F CB 1.002 40.001 39.000 -0.003 0.000 1.181 366 F HN 0.335 nan 8.300 nan 0.000 0.438 367 N N 6.245 124.635 118.700 -0.517 0.000 2.609 367 N HA 0.130 4.876 4.740 0.010 0.000 0.234 367 N C 0.675 175.765 175.510 -0.700 0.000 1.001 367 N CA -0.040 52.745 53.050 -0.442 0.000 0.926 367 N CB 1.287 39.641 38.487 -0.222 0.000 1.130 367 N HN 0.924 nan 8.380 nan 0.000 0.510 368 K N 2.673 122.679 120.400 -0.657 0.000 2.097 368 K HA -0.039 4.287 4.320 0.010 0.000 0.205 368 K C 1.844 178.329 176.600 -0.191 0.000 1.050 368 K CA 0.916 56.955 56.287 -0.413 0.000 0.938 368 K CB 0.194 32.691 32.500 -0.005 0.000 0.718 368 K HN 0.382 nan 8.250 nan 0.000 0.442 369 R N 0.336 120.750 120.500 -0.144 0.000 2.091 369 R HA -0.130 4.216 4.340 0.010 0.000 0.238 369 R C 1.279 177.501 176.300 -0.130 0.000 1.136 369 R CA 1.695 57.739 56.100 -0.093 0.000 0.959 369 R CB 0.078 30.337 30.300 -0.067 0.000 0.856 369 R HN 0.170 nan 8.270 nan 0.000 0.437 370 E N 0.292 120.385 120.200 -0.177 0.000 2.400 370 E HA 0.004 4.360 4.350 0.010 0.000 0.195 370 E C -0.055 176.389 176.600 -0.261 0.000 1.012 370 E CA 0.271 56.566 56.400 -0.176 0.000 0.875 370 E CB 0.373 29.987 29.700 -0.144 0.000 0.859 370 E HN 0.226 nan 8.360 nan 0.000 0.498 371 K N 0.628 120.803 120.400 -0.374 0.000 3.181 371 K HA -0.168 4.158 4.320 0.010 0.000 0.269 371 K C -0.491 175.833 176.600 -0.459 0.000 1.097 371 K CA 0.590 56.465 56.287 -0.687 0.000 0.783 371 K CB -1.103 30.836 32.500 -0.936 0.000 1.267 371 K HN 0.024 nan 8.250 nan 0.000 0.484 372 K N 0.408 120.660 120.400 -0.246 0.000 2.469 372 K HA 0.643 4.969 4.320 0.010 0.000 0.254 372 K C -1.270 175.335 176.600 0.009 0.000 0.939 372 K CA -1.072 55.181 56.287 -0.057 0.000 0.812 372 K CB 2.022 34.486 32.500 -0.060 0.000 1.301 372 K HN 0.071 nan 8.250 nan 0.000 0.433 373 L N 0.096 121.425 121.223 0.178 0.000 2.445 373 L HA 0.550 4.896 4.340 0.010 0.000 0.262 373 L C -1.505 175.593 176.870 0.379 0.000 0.974 373 L CA -0.034 54.994 54.840 0.314 0.000 0.822 373 L CB 2.505 44.792 42.059 0.379 0.000 1.339 373 L HN 0.542 nan 8.230 nan 0.000 0.409 374 S N 3.355 119.271 115.700 0.360 0.000 2.526 374 S HA 0.753 5.229 4.470 0.010 0.000 0.293 374 S C -1.440 173.240 174.600 0.133 0.000 1.092 374 S CA -0.451 57.937 58.200 0.312 0.000 0.980 374 S CB 1.653 65.115 63.200 0.437 0.000 1.048 374 S HN 0.713 nan 8.310 nan 0.000 0.483 375 L N 4.882 125.951 121.223 -0.255 0.000 2.287 375 L HA 0.528 4.874 4.340 0.010 0.000 0.287 375 L C -0.927 175.888 176.870 -0.092 0.000 1.022 375 L CA 0.001 54.539 54.840 -0.503 0.000 0.814 375 L CB 0.623 41.789 42.059 -1.489 0.000 1.217 375 L HN 0.717 nan 8.230 nan 0.000 0.420 376 H N 6.475 125.454 119.070 -0.151 0.000 2.504 376 H HA 0.424 4.985 4.556 0.010 0.000 0.322 376 H C -0.775 174.456 175.328 -0.162 0.000 1.055 376 H CA -0.717 55.281 56.048 -0.082 0.000 1.231 376 H CB 1.579 31.398 29.762 0.094 0.000 1.417 376 H HN 0.528 nan 8.280 nan 0.000 0.472 377 I N 3.191 123.671 120.570 -0.149 0.000 2.337 377 I HA 0.281 4.457 4.170 0.010 0.000 0.285 377 I C 0.542 176.518 176.117 -0.235 0.000 1.041 377 I CA -0.476 60.641 61.300 -0.305 0.000 1.199 377 I CB 0.918 38.771 38.000 -0.246 0.000 1.370 377 I HN 0.531 nan 8.210 nan 0.000 0.470 378 A N 4.450 127.119 122.820 -0.251 0.000 2.304 378 A HA 0.277 4.602 4.320 0.010 0.000 0.271 378 A C 0.507 178.002 177.584 -0.148 0.000 1.091 378 A CA -0.296 51.655 52.037 -0.143 0.000 0.812 378 A CB 0.170 19.105 19.000 -0.109 0.000 1.056 378 A HN 0.851 nan 8.150 nan 0.000 0.489 379 D N 0.636 120.988 120.400 -0.079 0.000 2.697 379 D HA -0.143 4.503 4.640 0.010 0.000 0.235 379 D C 0.387 176.654 176.300 -0.056 0.000 1.167 379 D CA 1.361 55.328 54.000 -0.054 0.000 0.656 379 D CB -1.415 39.353 40.800 -0.053 0.000 1.025 379 D HN 0.857 nan 8.370 nan 0.000 0.419 380 S N 0.283 115.955 115.700 -0.047 0.000 2.563 380 S HA 0.220 4.696 4.470 0.010 0.000 0.284 380 S C 0.315 174.930 174.600 0.025 0.000 1.331 380 S CA -0.175 58.009 58.200 -0.027 0.000 1.047 380 S CB 1.786 64.972 63.200 -0.025 0.000 0.859 380 S HN 0.368 nan 8.310 nan 0.000 0.514 381 Q N 1.210 121.042 119.800 0.054 0.000 2.433 381 Q HA 0.461 4.806 4.340 0.010 0.000 0.279 381 Q C -2.730 173.333 176.000 0.106 0.000 1.105 381 Q CA -2.581 53.268 55.803 0.078 0.000 0.815 381 Q CB 1.038 29.819 28.738 0.072 0.000 1.403 381 Q HN 0.257 nan 8.270 nan 0.000 0.435 382 P HA -0.210 nan 4.420 nan 0.000 0.217 382 P C 1.123 178.507 177.300 0.140 0.000 1.151 382 P CA 2.239 65.407 63.100 0.113 0.000 0.849 382 P CB -0.087 31.669 31.700 0.095 0.000 0.787 383 G N -1.173 107.707 108.800 0.133 0.000 2.776 383 G HA2 -0.149 3.817 3.960 0.010 0.000 0.209 383 G HA3 -0.149 3.817 3.960 0.010 0.000 0.209 383 G C 0.861 175.944 174.900 0.304 0.000 1.145 383 G CA 0.252 45.445 45.100 0.154 0.000 0.791 383 G HN 0.194 nan 8.290 nan 0.000 0.530 384 D N 0.492 121.070 120.400 0.296 0.000 2.355 384 D HA 0.048 4.694 4.640 0.010 0.000 0.218 384 D C 1.047 177.569 176.300 0.369 0.000 1.004 384 D CA 0.175 54.410 54.000 0.390 0.000 0.880 384 D CB 0.200 41.180 40.800 0.300 0.000 0.911 384 D HN 0.070 nan 8.370 nan 0.000 0.528 385 S N 0.661 116.534 115.700 0.289 0.000 2.544 385 S HA 0.420 4.896 4.470 0.010 0.000 0.290 385 S C 0.347 175.046 174.600 0.164 0.000 1.276 385 S CA -0.115 58.203 58.200 0.196 0.000 1.075 385 S CB 0.800 64.108 63.200 0.180 0.000 0.849 385 S HN 0.363 nan 8.310 nan 0.000 0.494 386 A N 3.259 126.072 122.820 -0.011 0.000 2.452 386 A HA 0.589 4.915 4.320 0.010 0.000 0.294 386 A C -0.643 176.764 177.584 -0.295 0.000 1.010 386 A CA -1.028 50.828 52.037 -0.302 0.000 0.613 386 A CB 0.404 18.847 19.000 -0.929 0.000 1.363 386 A HN 0.516 nan 8.150 nan 0.000 0.463 387 T N 1.370 115.665 114.554 -0.432 0.000 2.771 387 T HA 0.577 4.933 4.350 0.010 0.000 0.291 387 T C -1.181 173.151 174.700 -0.613 0.000 0.954 387 T CA 0.548 62.330 62.100 -0.531 0.000 1.045 387 T CB -0.024 68.498 68.868 -0.576 0.000 0.917 387 T HN 0.343 nan 8.240 nan 0.000 0.484 388 Y N 2.086 122.147 120.300 -0.399 0.000 2.335 388 Y HA 0.542 5.098 4.550 0.010 0.000 0.338 388 Y C -0.353 175.400 175.900 -0.245 0.000 0.977 388 Y CA -1.259 56.772 58.100 -0.115 0.000 1.114 388 Y CB 0.941 39.471 38.460 0.117 0.000 1.182 388 Y HN 0.560 nan 8.280 nan 0.000 0.463 389 F N 2.096 122.179 119.950 0.220 0.000 2.469 389 F HA 0.469 5.002 4.527 0.010 0.000 0.332 389 F C -0.029 175.715 175.800 -0.094 0.000 1.103 389 F CA -0.891 57.159 58.000 0.083 0.000 0.979 389 F CB 1.161 40.215 39.000 0.090 0.000 1.137 389 F HN 0.415 nan 8.300 nan 0.000 0.463 390 c N 3.784 122.162 118.600 -0.369 0.000 2.330 390 c HA 0.907 5.483 4.570 0.010 0.000 0.344 390 c C 0.027 173.875 174.090 -0.403 0.000 1.273 390 c CA -0.215 55.545 56.329 -0.948 0.000 1.879 390 c CB -1.025 40.727 42.510 -1.265 0.000 2.376 390 c HN 0.905 nan 8.230 nan 0.000 0.534 391 A N 4.230 126.769 122.820 -0.469 0.000 2.384 391 A HA 0.954 5.280 4.320 0.010 0.000 0.312 391 A C -0.676 176.506 177.584 -0.670 0.000 1.113 391 A CA -0.261 51.395 52.037 -0.634 0.000 0.779 391 A CB 1.362 19.769 19.000 -0.989 0.000 1.307 391 A HN 1.825 nan 8.150 nan 0.000 0.436 392 A N 0.808 123.112 122.820 -0.860 0.000 2.343 392 A HA 0.741 5.067 4.320 0.010 0.000 0.308 392 A C -1.026 175.906 177.584 -1.086 0.000 1.092 392 A CA -0.261 51.039 52.037 -1.229 0.000 0.751 392 A CB 0.545 18.600 19.000 -1.575 0.000 1.203 392 A HN 0.701 nan 8.150 nan 0.000 0.452 393 I N 1.845 121.958 120.570 -0.761 0.000 2.466 393 I HA 0.237 4.413 4.170 0.010 0.000 0.289 393 I C -0.824 175.264 176.117 -0.048 0.000 1.026 393 I CA -0.482 60.640 61.300 -0.297 0.000 1.078 393 I CB 2.086 40.002 38.000 -0.141 0.000 1.249 393 I HN 0.593 nan 8.210 nan 0.000 0.429 394 D N 4.783 125.268 120.400 0.141 0.000 2.374 394 D HA 0.064 4.710 4.640 0.010 0.000 0.240 394 D C 1.286 177.602 176.300 0.027 0.000 1.229 394 D CA 0.002 54.062 54.000 0.101 0.000 0.895 394 D CB 1.136 41.979 40.800 0.072 0.000 1.046 394 D HN 0.646 nan 8.370 nan 0.000 0.498 395 T N 1.275 115.833 114.554 0.007 0.000 2.977 395 T HA -0.114 4.242 4.350 0.010 0.000 0.271 395 T C 1.371 176.058 174.700 -0.021 0.000 1.105 395 T CA 0.602 62.691 62.100 -0.020 0.000 1.116 395 T CB 0.257 69.095 68.868 -0.051 0.000 0.878 395 T HN 0.241 nan 8.240 nan 0.000 0.509 396 N N 1.806 120.500 118.700 -0.011 0.000 2.258 396 N HA 0.210 4.956 4.740 0.010 0.000 0.183 396 N C 2.031 177.534 175.510 -0.012 0.000 1.029 396 N CA 1.274 54.317 53.050 -0.013 0.000 0.857 396 N CB -0.477 38.003 38.487 -0.011 0.000 1.008 396 N HN 0.521 nan 8.380 nan 0.000 0.433 397 A N -0.033 122.782 122.820 -0.009 0.000 2.238 397 A HA 0.212 4.538 4.320 0.010 0.000 0.208 397 A C 0.492 178.076 177.584 0.000 0.000 1.177 397 A CA 0.587 52.619 52.037 -0.008 0.000 0.804 397 A CB -1.453 17.538 19.000 -0.015 0.000 0.823 397 A HN 0.500 nan 8.150 nan 0.000 0.482 398 Y N 0.069 120.369 120.300 0.000 0.000 3.001 398 Y HA -0.155 4.401 4.550 0.010 0.000 0.187 398 Y C 0.089 175.989 175.900 0.001 0.000 1.462 398 Y CA 1.005 59.103 58.100 -0.003 0.000 0.936 398 Y CB -2.770 35.684 38.460 -0.009 0.000 1.337 398 Y HN 0.901 nan 8.280 nan 0.000 0.428 399 K N 0.248 120.654 120.400 0.011 0.000 2.443 399 K HA 0.856 5.182 4.320 0.010 0.000 0.252 399 K C -0.989 175.584 176.600 -0.045 0.000 0.933 399 K CA -0.727 55.564 56.287 0.008 0.000 0.792 399 K CB 3.035 35.567 32.500 0.054 0.000 1.185 399 K HN 0.546 nan 8.250 nan 0.000 0.425 400 V N 3.983 123.836 119.914 -0.102 0.000 2.350 400 V HA 0.310 4.436 4.120 0.010 0.000 0.276 400 V C -0.229 175.684 176.094 -0.302 0.000 1.028 400 V CA -0.828 61.313 62.300 -0.266 0.000 0.860 400 V CB 0.718 32.358 31.823 -0.304 0.000 0.990 400 V HN 0.702 nan 8.190 nan 0.000 0.453 401 I N 5.220 125.521 120.570 -0.447 0.000 2.339 401 I HA 0.455 4.631 4.170 0.010 0.000 0.290 401 I C -0.278 175.509 176.117 -0.550 0.000 0.994 401 I CA -0.561 60.514 61.300 -0.374 0.000 1.191 401 I CB 1.110 38.926 38.000 -0.306 0.000 1.343 401 I HN 0.406 nan 8.210 nan 0.000 0.458 402 F N 3.264 123.097 119.950 -0.195 0.000 2.421 402 F HA 0.576 5.109 4.527 0.010 0.000 0.337 402 F C 1.254 177.006 175.800 -0.080 0.000 1.105 402 F CA -0.302 57.598 58.000 -0.168 0.000 1.049 402 F CB 1.764 40.636 39.000 -0.213 0.000 1.139 402 F HN 0.536 nan 8.300 nan 0.000 0.479 403 G N 2.270 111.157 108.800 0.144 0.000 2.651 403 G HA2 0.149 4.115 3.960 0.010 0.000 0.260 403 G HA3 0.149 4.115 3.960 0.010 0.000 0.260 403 G C 0.462 175.505 174.900 0.238 0.000 1.216 403 G CA -0.542 44.632 45.100 0.124 0.000 0.913 403 G HN 0.736 nan 8.290 nan 0.000 0.535 404 K N -0.164 120.326 120.400 0.149 0.000 2.418 404 K HA 0.243 4.569 4.320 0.010 0.000 0.195 404 K C 1.084 177.720 176.600 0.061 0.000 1.035 404 K CA 0.748 57.131 56.287 0.161 0.000 1.003 404 K CB 0.064 32.627 32.500 0.104 0.000 0.793 404 K HN 0.948 nan 8.250 nan 0.000 0.494 405 G N 0.635 109.359 108.800 -0.127 0.000 2.617 405 G HA2 -0.152 3.814 3.960 0.010 0.000 0.686 405 G HA3 -0.152 3.814 3.960 0.010 0.000 0.686 405 G C -0.808 173.907 174.900 -0.307 0.000 1.214 405 G CA -1.053 43.716 45.100 -0.551 0.000 0.796 405 G HN -0.029 nan 8.290 nan 0.000 0.654 406 T N 1.692 116.054 114.554 -0.320 0.000 2.809 406 T HA 0.567 4.923 4.350 0.010 0.000 0.284 406 T C -0.350 174.207 174.700 -0.239 0.000 0.992 406 T CA -0.462 61.558 62.100 -0.133 0.000 0.957 406 T CB 0.889 69.771 68.868 0.024 0.000 0.942 406 T HN 0.634 nan 8.240 nan 0.000 0.439 407 H N 2.191 121.207 119.070 -0.089 0.000 2.864 407 H HA 0.449 5.011 4.556 0.010 0.000 0.281 407 H C -0.179 175.001 175.328 -0.247 0.000 1.093 407 H CA -0.611 55.342 56.048 -0.160 0.000 1.453 407 H CB 0.349 30.040 29.762 -0.118 0.000 1.462 407 H HN 0.271 nan 8.280 nan 0.000 0.480 408 L N 4.368 125.497 121.223 -0.158 0.000 2.295 408 L HA 0.337 4.683 4.340 0.010 0.000 0.285 408 L C -0.886 175.773 176.870 -0.352 0.000 1.035 408 L CA -0.428 54.318 54.840 -0.156 0.000 0.806 408 L CB 0.446 42.522 42.059 0.028 0.000 1.214 408 L HN 0.691 nan 8.230 nan 0.000 0.426 409 H N 3.721 122.812 119.070 0.035 0.000 2.800 409 H HA 0.551 5.113 4.556 0.010 0.000 0.322 409 H C -0.995 174.310 175.328 -0.038 0.000 0.979 409 H CA -0.737 55.315 56.048 0.006 0.000 1.277 409 H CB 1.572 31.312 29.762 -0.035 0.000 1.484 409 H HN 0.368 nan 8.280 nan 0.000 0.512 410 V N 4.787 124.757 119.914 0.093 0.000 2.328 410 V HA 0.156 4.282 4.120 0.010 0.000 0.278 410 V C -0.481 175.648 176.094 0.058 0.000 1.021 410 V CA -0.712 61.619 62.300 0.051 0.000 0.838 410 V CB 0.720 32.586 31.823 0.072 0.000 0.999 410 V HN 0.476 nan 8.190 nan 0.000 0.447 411 L N 9.309 130.534 121.223 0.003 0.000 2.276 411 L HA 0.554 4.900 4.340 0.010 0.000 0.286 411 L C -1.729 175.290 176.870 0.248 0.000 1.061 411 L CA -1.812 53.051 54.840 0.038 0.000 0.807 411 L CB 1.059 42.946 42.059 -0.287 0.000 1.177 411 L HN 0.400 nan 8.230 nan 0.000 0.429 412 P HA 0.000 nan 4.420 nan 0.000 0.216 412 P CA 0.000 63.224 63.100 0.206 0.000 0.800 412 P CB 0.000 31.780 31.700 0.133 0.000 0.726