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 1nvx_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 T N 1.689 116.151 114.554 -0.153 0.000 2.926 2 T HA 0.214 4.564 4.350 0.000 0.000 0.307 2 T C -0.418 174.036 174.700 -0.411 0.000 1.059 2 T CA 0.049 61.967 62.100 -0.303 0.000 1.122 2 T CB 0.790 69.397 68.868 -0.435 0.000 0.972 2 T HN 0.661 nan 8.240 nan 0.000 0.545 3 E N 1.134 121.082 120.200 -0.419 0.000 2.176 3 E HA 0.348 4.699 4.350 0.000 0.000 0.267 3 E C -1.542 174.839 176.600 -0.365 0.000 0.893 3 E CA -0.708 55.508 56.400 -0.307 0.000 0.761 3 E CB 0.718 30.334 29.700 -0.140 0.000 1.133 3 E HN 0.553 nan 8.360 nan 0.000 0.409 4 Y N 2.825 123.130 120.300 0.008 0.000 2.328 4 Y HA 0.290 4.840 4.550 0.000 0.000 0.333 4 Y C -0.283 175.611 175.900 -0.010 0.000 0.958 4 Y CA -0.957 57.145 58.100 0.004 0.000 1.167 4 Y CB 1.405 39.877 38.460 0.021 0.000 1.151 4 Y HN 0.244 nan 8.280 nan 0.000 0.470 5 K N 5.546 126.011 120.400 0.109 0.000 2.250 5 K HA 0.414 4.734 4.320 0.000 0.000 0.285 5 K C -0.905 175.669 176.600 -0.043 0.000 1.097 5 K CA -0.121 56.181 56.287 0.025 0.000 0.913 5 K CB 0.428 32.923 32.500 -0.009 0.000 1.179 5 K HN 0.559 nan 8.250 nan 0.000 0.462 6 L N 2.629 123.835 121.223 -0.028 0.000 2.322 6 L HA 0.541 4.881 4.340 0.000 0.000 0.279 6 L C -0.186 176.592 176.870 -0.154 0.000 1.036 6 L CA -1.324 53.458 54.840 -0.097 0.000 0.807 6 L CB 1.330 43.414 42.059 0.042 0.000 1.226 6 L HN 0.184 nan 8.230 nan 0.000 0.433 7 V N 2.740 122.466 119.914 -0.314 0.000 2.540 7 V HA 0.405 4.525 4.120 0.000 0.000 0.302 7 V C -0.129 175.905 176.094 -0.100 0.000 1.035 7 V CA -0.695 61.468 62.300 -0.228 0.000 0.873 7 V CB 2.361 33.972 31.823 -0.354 0.000 0.992 7 V HN 0.449 nan 8.190 nan 0.000 0.428 8 V N 5.556 125.442 119.914 -0.047 0.000 2.347 8 V HA 0.603 4.723 4.120 0.000 0.000 0.280 8 V C 0.011 176.066 176.094 -0.065 0.000 1.021 8 V CA -0.347 61.919 62.300 -0.057 0.000 0.847 8 V CB 1.522 33.316 31.823 -0.049 0.000 0.990 8 V HN 0.776 nan 8.190 nan 0.000 0.444 9 V N 2.140 121.990 119.914 -0.107 0.000 3.113 9 V HA 1.165 5.285 4.120 0.000 0.000 0.316 9 V C 0.094 175.893 176.094 -0.491 0.000 1.125 9 V CA -0.190 61.947 62.300 -0.271 0.000 1.026 9 V CB 1.607 33.264 31.823 -0.277 0.000 1.080 9 V HN 1.448 nan 8.190 nan 0.000 0.444 10 G N -0.227 108.049 108.800 -0.874 0.000 2.326 10 G HA2 0.584 4.545 3.960 0.000 0.000 0.413 10 G HA3 0.584 4.545 3.960 0.000 0.000 0.413 10 G C -0.415 174.475 174.900 -0.017 0.000 1.444 10 G CA -0.138 44.613 45.100 -0.583 0.000 1.002 10 G HN 2.037 nan 8.290 nan 0.000 0.649 11 A N -0.188 122.797 122.820 0.275 0.000 2.483 11 A HA 0.654 4.975 4.320 0.000 0.000 0.238 11 A C 1.447 179.129 177.584 0.163 0.000 1.070 11 A CA 1.094 53.294 52.037 0.270 0.000 0.770 11 A CB 0.088 19.233 19.000 0.242 0.000 1.008 11 A HN 2.424 nan 8.150 nan 0.000 0.497 12 G N -0.144 108.756 108.800 0.166 0.000 2.474 12 G HA2 0.482 4.442 3.960 0.000 0.000 0.233 12 G HA3 0.482 4.442 3.960 0.000 0.000 0.233 12 G C 1.325 176.259 174.900 0.056 0.000 1.278 12 G CA 0.386 45.579 45.100 0.156 0.000 0.861 12 G HN 2.368 nan 8.290 nan 0.000 0.567 13 G N -0.170 108.609 108.800 -0.034 0.000 2.267 13 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 13 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 13 G C 1.564 176.382 174.900 -0.137 0.000 0.998 13 G CA 1.204 46.123 45.100 -0.302 0.000 0.620 13 G HN 2.011 nan 8.290 nan 0.000 0.529 14 V N -1.805 118.094 119.914 -0.025 0.000 2.469 14 V HA 0.355 4.475 4.120 0.000 0.000 0.251 14 V C 2.183 178.266 176.094 -0.019 0.000 1.064 14 V CA 2.650 64.953 62.300 0.004 0.000 1.066 14 V CB -0.586 31.265 31.823 0.046 0.000 0.667 14 V HN 2.376 nan 8.190 nan 0.000 0.461 15 G N -0.944 107.848 108.800 -0.014 0.000 2.273 15 G HA2 -0.170 3.790 3.960 0.000 0.000 0.162 15 G HA3 -0.170 3.790 3.960 0.000 0.000 0.162 15 G C 0.628 175.525 174.900 -0.005 0.000 1.006 15 G CA 0.226 45.326 45.100 0.001 0.000 0.704 15 G HN 0.449 nan 8.290 nan 0.000 0.487 16 K N 0.935 121.326 120.400 -0.016 0.000 2.015 16 K HA -0.181 4.139 4.320 0.000 0.000 0.220 16 K C 2.614 179.206 176.600 -0.014 0.000 1.055 16 K CA 2.139 58.409 56.287 -0.028 0.000 0.951 16 K CB -0.382 32.102 32.500 -0.027 0.000 0.725 16 K HN 0.329 nan 8.250 nan 0.000 0.449 17 S N 0.772 116.470 115.700 -0.004 0.000 2.348 17 S HA -0.179 4.291 4.470 0.000 0.000 0.221 17 S C 2.215 176.788 174.600 -0.045 0.000 1.033 17 S CA 1.249 59.429 58.200 -0.032 0.000 1.010 17 S CB -0.452 62.758 63.200 0.018 0.000 0.891 17 S HN 0.488 nan 8.310 nan 0.000 0.442 18 A N 1.637 124.451 122.820 -0.011 0.000 1.927 18 A HA -0.139 4.181 4.320 0.000 0.000 0.220 18 A C 2.165 179.778 177.584 0.047 0.000 1.185 18 A CA 1.491 53.530 52.037 0.003 0.000 0.639 18 A CB -0.928 18.117 19.000 0.075 0.000 0.820 18 A HN 0.447 nan 8.150 nan 0.000 0.451 19 L N -1.048 120.206 121.223 0.051 0.000 1.976 19 L HA -0.192 4.149 4.340 0.000 0.000 0.209 19 L C 2.917 179.857 176.870 0.118 0.000 1.071 19 L CA 2.023 56.923 54.840 0.099 0.000 0.746 19 L CB -1.086 41.019 42.059 0.076 0.000 0.890 19 L HN 0.408 nan 8.230 nan 0.000 0.432 20 T N 0.339 114.926 114.554 0.054 0.000 2.635 20 T HA -0.219 4.131 4.350 0.000 0.000 0.267 20 T C 1.884 176.396 174.700 -0.313 0.000 1.040 20 T CA 1.664 63.645 62.100 -0.199 0.000 1.156 20 T CB -0.350 68.291 68.868 -0.379 0.000 0.863 20 T HN 0.199 nan 8.240 nan 0.000 0.430 21 I N 1.089 121.513 120.570 -0.244 0.000 2.264 21 I HA -0.235 3.936 4.170 0.000 0.000 0.248 21 I C 2.831 178.928 176.117 -0.033 0.000 1.111 21 I CA 1.314 62.543 61.300 -0.120 0.000 1.382 21 I CB -0.447 37.536 38.000 -0.029 0.000 1.060 21 I HN 0.238 nan 8.210 nan 0.000 0.418 22 Q N 1.477 121.270 119.800 -0.013 0.000 2.020 22 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 22 Q C 2.112 178.095 176.000 -0.028 0.000 0.982 22 Q CA 1.815 57.634 55.803 0.028 0.000 0.838 22 Q CB -0.553 28.224 28.738 0.064 0.000 0.899 22 Q HN 0.452 nan 8.270 nan 0.000 0.423 23 L N -0.263 120.894 121.223 -0.110 0.000 2.012 23 L HA -0.167 4.173 4.340 0.000 0.000 0.210 23 L C 2.030 178.797 176.870 -0.172 0.000 1.073 23 L CA 1.672 56.379 54.840 -0.221 0.000 0.748 23 L CB -0.584 41.119 42.059 -0.593 0.000 0.891 23 L HN 0.329 nan 8.230 nan 0.000 0.431 24 I N -0.508 119.960 120.570 -0.170 0.000 2.163 24 I HA -0.240 3.930 4.170 0.000 0.000 0.240 24 I C 2.130 178.248 176.117 0.002 0.000 1.081 24 I CA 1.669 62.925 61.300 -0.073 0.000 1.353 24 I CB -1.180 36.806 38.000 -0.023 0.000 1.054 24 I HN 0.528 nan 8.210 nan 0.000 0.407 25 Q N -0.400 119.420 119.800 0.032 0.000 2.189 25 Q HA 0.165 4.505 4.340 0.000 0.000 0.223 25 Q C -0.509 175.539 176.000 0.080 0.000 0.828 25 Q CA -0.142 55.697 55.803 0.059 0.000 0.967 25 Q CB 0.411 29.195 28.738 0.076 0.000 1.139 25 Q HN 0.345 nan 8.270 nan 0.000 0.497 26 N N 1.372 120.117 118.700 0.075 0.000 2.756 26 N HA -0.191 4.549 4.740 0.000 0.000 0.248 26 N C -1.297 174.309 175.510 0.159 0.000 1.062 26 N CA 0.944 54.045 53.050 0.085 0.000 0.696 26 N CB -1.405 37.120 38.487 0.062 0.000 0.946 26 N HN 0.492 nan 8.380 nan 0.000 0.548 27 H N -0.506 118.596 119.070 0.054 0.000 2.856 27 H HA 0.522 5.078 4.556 0.000 0.000 0.355 27 H C -1.562 173.838 175.328 0.121 0.000 1.079 27 H CA -0.986 55.106 56.048 0.073 0.000 1.240 27 H CB 0.650 30.435 29.762 0.038 0.000 1.701 27 H HN 0.129 nan 8.280 nan 0.000 0.527 28 F N 6.396 126.046 119.950 -0.500 0.000 2.371 28 F HA 0.450 4.977 4.527 0.000 0.000 0.363 28 F C -0.901 174.594 175.800 -0.509 0.000 1.122 28 F CA -0.790 56.980 58.000 -0.383 0.000 1.129 28 F CB 0.633 39.515 39.000 -0.195 0.000 1.173 28 F HN 0.370 nan 8.300 nan 0.000 0.489 29 V N 7.330 126.657 119.914 -0.978 0.000 2.397 29 V HA -0.045 4.075 4.120 0.000 0.000 0.262 29 V C 0.617 176.080 176.094 -1.051 0.000 1.047 29 V CA 0.325 62.175 62.300 -0.751 0.000 1.003 29 V CB 0.755 32.364 31.823 -0.357 0.000 1.037 29 V HN 0.849 nan 8.190 nan 0.000 0.480 30 D N 3.262 123.242 120.400 -0.699 0.000 2.137 30 D HA -0.079 4.561 4.640 0.000 0.000 0.202 30 D C 1.343 177.537 176.300 -0.176 0.000 0.970 30 D CA 0.663 54.406 54.000 -0.429 0.000 0.837 30 D CB 0.256 40.994 40.800 -0.102 0.000 0.981 30 D HN 0.747 nan 8.370 nan 0.000 0.475 31 E N -0.265 119.873 120.200 -0.104 0.000 2.410 31 E HA -0.088 4.262 4.350 0.000 0.000 0.255 31 E C -0.925 175.713 176.600 0.063 0.000 1.194 31 E CA -0.308 56.091 56.400 -0.002 0.000 0.955 31 E CB 0.375 30.075 29.700 0.001 0.000 0.988 31 E HN 0.218 nan 8.360 nan 0.000 0.461 32 Y N 1.468 121.742 120.300 -0.043 0.000 2.388 32 Y HA 0.313 4.863 4.550 0.000 0.000 0.328 32 Y C -1.634 174.259 175.900 -0.010 0.000 0.963 32 Y CA -1.621 56.462 58.100 -0.028 0.000 1.240 32 Y CB 0.810 39.266 38.460 -0.006 0.000 1.118 32 Y HN 0.292 nan 8.280 nan 0.000 0.484 33 D N 8.395 128.674 120.400 -0.202 0.000 2.441 33 D HA 0.322 4.962 4.640 0.000 0.000 0.231 33 D C -2.585 173.511 176.300 -0.341 0.000 1.073 33 D CA -1.495 52.330 54.000 -0.292 0.000 0.850 33 D CB 1.368 42.100 40.800 -0.114 0.000 1.062 33 D HN 0.383 nan 8.370 nan 0.000 0.524 34 P HA 0.007 nan 4.420 nan 0.000 0.261 34 P C -0.324 176.935 177.300 -0.069 0.000 1.173 34 P CA 0.287 63.230 63.100 -0.263 0.000 0.760 34 P CB 0.479 32.050 31.700 -0.214 0.000 0.783 35 T N 3.450 118.015 114.554 0.018 0.000 2.845 35 T HA 0.305 4.655 4.350 0.000 0.000 0.288 35 T C 1.493 176.219 174.700 0.042 0.000 0.980 35 T CA -0.291 61.828 62.100 0.031 0.000 1.071 35 T CB 0.801 69.697 68.868 0.047 0.000 0.941 35 T HN 0.231 nan 8.240 nan 0.000 0.487 36 I N 1.192 121.776 120.570 0.024 0.000 2.681 36 I HA 0.164 4.335 4.170 0.000 0.000 0.247 36 I C 0.659 176.789 176.117 0.022 0.000 1.091 36 I CA 0.295 61.615 61.300 0.033 0.000 1.442 36 I CB 0.331 38.335 38.000 0.006 0.000 1.219 36 I HN 0.735 nan 8.210 nan 0.000 0.451 37 E N 0.755 120.949 120.200 -0.010 0.000 2.883 37 E HA 0.268 4.618 4.350 0.000 0.000 0.355 37 E C -1.932 174.651 176.600 -0.029 0.000 0.939 37 E CA -0.613 55.743 56.400 -0.073 0.000 0.783 37 E CB 0.872 30.561 29.700 -0.019 0.000 1.361 37 E HN -0.051 nan 8.360 nan 0.000 0.413 38 D N 1.113 121.507 120.400 -0.010 0.000 2.533 38 D HA 0.564 5.204 4.640 0.000 0.000 0.247 38 D C -0.969 175.354 176.300 0.037 0.000 1.056 38 D CA -0.756 53.251 54.000 0.012 0.000 1.054 38 D CB 2.203 43.058 40.800 0.091 0.000 1.400 38 D HN 0.285 nan 8.370 nan 0.000 0.533 39 S N -0.050 115.610 115.700 -0.066 0.000 2.619 39 S HA 0.561 5.031 4.470 0.000 0.000 0.280 39 S C -1.775 172.733 174.600 -0.154 0.000 1.150 39 S CA -0.571 57.628 58.200 -0.002 0.000 0.978 39 S CB 0.283 63.464 63.200 -0.032 0.000 1.041 39 S HN 0.281 nan 8.310 nan 0.000 0.485 40 Y N 1.856 122.133 120.300 -0.038 0.000 2.587 40 Y HA 0.761 5.311 4.550 0.000 0.000 0.337 40 Y C 0.399 176.274 175.900 -0.041 0.000 1.065 40 Y CA -1.097 56.978 58.100 -0.043 0.000 1.126 40 Y CB 1.460 39.884 38.460 -0.060 0.000 1.279 40 Y HN 0.699 nan 8.280 nan 0.000 0.489 41 R N 1.436 121.999 120.500 0.106 0.000 2.673 41 R HA 0.571 4.912 4.340 0.000 0.000 0.281 41 R C -1.815 174.510 176.300 0.042 0.000 0.991 41 R CA -0.911 55.219 56.100 0.051 0.000 0.896 41 R CB 1.562 31.870 30.300 0.014 0.000 1.201 41 R HN 0.733 nan 8.270 nan 0.000 0.457 42 K N 2.740 123.159 120.400 0.032 0.000 2.588 42 K HA 0.161 4.481 4.320 0.000 0.000 0.250 42 K C -1.727 174.894 176.600 0.036 0.000 0.972 42 K CA -0.576 55.727 56.287 0.025 0.000 0.821 42 K CB 1.930 34.432 32.500 0.004 0.000 1.249 42 K HN 0.641 nan 8.250 nan 0.000 0.442 43 Q N 4.106 123.921 119.800 0.025 0.000 2.296 43 Q HA 0.428 4.768 4.340 0.000 0.000 0.257 43 Q C -1.661 174.352 176.000 0.022 0.000 0.942 43 Q CA -0.496 55.320 55.803 0.022 0.000 0.939 43 Q CB 1.606 30.349 28.738 0.008 0.000 1.198 43 Q HN 0.459 nan 8.270 nan 0.000 0.429 44 V N 4.120 124.047 119.914 0.022 0.000 3.012 44 V HA 0.447 4.567 4.120 0.000 0.000 0.307 44 V C -1.384 174.679 176.094 -0.052 0.000 1.166 44 V CA -0.700 61.593 62.300 -0.013 0.000 0.974 44 V CB 2.647 34.478 31.823 0.012 0.000 1.040 44 V HN 0.585 nan 8.190 nan 0.000 0.428 45 V N 7.153 127.010 119.914 -0.095 0.000 2.364 45 V HA 0.506 4.627 4.120 0.000 0.000 0.272 45 V C -0.036 175.948 176.094 -0.184 0.000 1.036 45 V CA -0.178 62.065 62.300 -0.095 0.000 0.880 45 V CB 1.061 32.844 31.823 -0.067 0.000 0.991 45 V HN 0.616 nan 8.190 nan 0.000 0.460 46 I N 4.388 124.862 120.570 -0.160 0.000 2.355 46 I HA 0.428 4.598 4.170 0.000 0.000 0.288 46 I C -0.066 175.992 176.117 -0.098 0.000 0.999 46 I CA -0.508 60.663 61.300 -0.215 0.000 1.163 46 I CB 1.478 39.347 38.000 -0.218 0.000 1.316 46 I HN 0.583 nan 8.210 nan 0.000 0.454 47 D N 5.153 125.499 120.400 -0.091 0.000 2.723 47 D HA -0.180 4.460 4.640 0.000 0.000 0.236 47 D C 1.067 177.350 176.300 -0.028 0.000 1.138 47 D CA 1.500 55.474 54.000 -0.043 0.000 0.676 47 D CB -1.100 39.687 40.800 -0.022 0.000 1.069 47 D HN 1.159 nan 8.370 nan 0.000 0.430 48 G N 0.054 108.831 108.800 -0.038 0.000 2.179 48 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 48 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 48 G C 0.024 174.917 174.900 -0.012 0.000 1.010 48 G CA 0.797 45.883 45.100 -0.023 0.000 0.736 48 G HN 0.586 nan 8.290 nan 0.000 0.513 49 E N 0.026 120.221 120.200 -0.009 0.000 2.234 49 E HA 0.606 4.956 4.350 0.000 0.000 0.266 49 E C -0.138 176.471 176.600 0.014 0.000 0.877 49 E CA -0.503 55.905 56.400 0.014 0.000 0.758 49 E CB 1.109 30.835 29.700 0.044 0.000 1.170 49 E HN 0.047 nan 8.360 nan 0.000 0.415 50 T N 3.910 118.471 114.554 0.011 0.000 2.729 50 T HA 0.305 4.655 4.350 0.000 0.000 0.296 50 T C -0.457 174.257 174.700 0.023 0.000 0.928 50 T CA -0.420 61.684 62.100 0.007 0.000 1.045 50 T CB -0.411 68.454 68.868 -0.005 0.000 0.902 50 T HN 0.478 nan 8.240 nan 0.000 0.500 51 C N 3.444 122.777 119.300 0.055 0.000 2.531 51 C HA 0.840 5.301 4.460 0.000 0.000 0.369 51 C C -0.181 174.841 174.990 0.054 0.000 1.258 51 C CA -1.166 57.902 59.018 0.084 0.000 1.876 51 C CB 0.641 28.565 27.740 0.307 0.000 2.256 51 C HN 0.754 nan 8.230 nan 0.000 0.510 52 L N 1.581 122.826 121.223 0.035 0.000 2.406 52 L HA 0.647 4.987 4.340 0.000 0.000 0.270 52 L C -1.289 175.624 176.870 0.071 0.000 0.982 52 L CA -0.214 54.643 54.840 0.029 0.000 0.843 52 L CB 0.698 42.747 42.059 -0.017 0.000 1.225 52 L HN 0.500 nan 8.230 nan 0.000 0.412 53 L N 4.408 125.689 121.223 0.097 0.000 2.292 53 L HA 0.471 4.811 4.340 0.000 0.000 0.284 53 L C -0.340 176.571 176.870 0.068 0.000 1.065 53 L CA 0.095 55.003 54.840 0.114 0.000 0.806 53 L CB 1.021 43.142 42.059 0.103 0.000 1.175 53 L HN 0.500 nan 8.230 nan 0.000 0.431 54 D N 4.744 125.186 120.400 0.069 0.000 2.460 54 D HA 0.384 5.025 4.640 0.000 0.000 0.232 54 D C -0.157 176.176 176.300 0.056 0.000 1.079 54 D CA 0.001 54.032 54.000 0.052 0.000 0.864 54 D CB 1.361 42.180 40.800 0.032 0.000 1.048 54 D HN 0.281 nan 8.370 nan 0.000 0.523 55 I N 2.483 123.098 120.570 0.075 0.000 2.321 55 I HA 0.146 4.316 4.170 0.000 0.000 0.291 55 I C -0.270 175.905 176.117 0.098 0.000 0.998 55 I CA -0.923 60.421 61.300 0.073 0.000 1.227 55 I CB 1.452 39.468 38.000 0.026 0.000 1.368 55 I HN 0.054 nan 8.210 nan 0.000 0.466 56 L N 7.209 128.454 121.223 0.035 0.000 2.264 56 L HA 0.375 4.716 4.340 0.000 0.000 0.287 56 L C -0.454 176.395 176.870 -0.034 0.000 1.039 56 L CA -0.125 54.719 54.840 0.006 0.000 0.829 56 L CB 0.711 42.748 42.059 -0.037 0.000 1.211 56 L HN 0.446 nan 8.230 nan 0.000 0.427 57 D N 3.055 123.458 120.400 0.006 0.000 2.295 57 D HA 0.356 4.996 4.640 0.000 0.000 0.248 57 D C 0.026 176.253 176.300 -0.122 0.000 1.154 57 D CA -0.020 53.960 54.000 -0.034 0.000 0.857 57 D CB 0.945 41.749 40.800 0.007 0.000 1.117 57 D HN 0.681 nan 8.370 nan 0.000 0.468 58 T N 0.457 114.907 114.554 -0.174 0.000 2.923 58 T HA 0.709 5.059 4.350 0.000 0.000 0.281 58 T C 0.678 175.338 174.700 -0.067 0.000 0.995 58 T CA -0.955 60.978 62.100 -0.279 0.000 0.985 58 T CB 1.434 70.107 68.868 -0.325 0.000 1.114 58 T HN 0.305 nan 8.240 nan 0.000 0.548 59 G N -0.714 108.097 108.800 0.019 0.000 2.338 59 G HA2 0.557 4.518 3.960 0.000 0.000 0.298 59 G HA3 0.557 4.518 3.960 0.000 0.000 0.298 59 G C 0.127 175.150 174.900 0.205 0.000 1.140 59 G CA -0.681 44.501 45.100 0.136 0.000 0.860 59 G HN 0.986 nan 8.290 nan 0.000 0.470 60 G N 0.946 109.863 108.800 0.196 0.000 2.389 60 G HA2 0.493 4.454 3.960 0.000 0.000 0.328 60 G HA3 0.493 4.454 3.960 0.000 0.000 0.328 60 G C 0.682 175.725 174.900 0.239 0.000 1.133 60 G CA 0.158 45.397 45.100 0.233 0.000 0.891 60 G HN 1.363 nan 8.290 nan 0.000 0.485 61 Q N -0.252 119.710 119.800 0.271 0.000 2.275 61 Q HA -0.323 4.017 4.340 0.000 0.000 0.219 61 Q C 0.637 176.683 176.000 0.077 0.000 0.822 61 Q CA 2.052 57.948 55.803 0.156 0.000 1.350 61 Q CB -1.191 27.630 28.738 0.139 0.000 1.868 61 Q HN 0.508 nan 8.270 nan 0.000 0.581 62 E N 1.122 121.389 120.200 0.110 0.000 2.533 62 E HA -0.091 4.260 4.350 0.000 0.000 0.203 62 E C -0.111 176.290 176.600 -0.332 0.000 1.101 62 E CA 1.101 57.496 56.400 -0.009 0.000 0.894 62 E CB -0.176 29.669 29.700 0.242 0.000 0.843 62 E HN 0.631 nan 8.360 nan 0.000 0.552 63 E N -2.408 117.688 120.200 -0.174 0.000 3.286 63 E HA -0.274 4.077 4.350 0.000 0.000 0.292 63 E C -0.641 175.816 176.600 -0.238 0.000 0.928 63 E CA 0.364 56.634 56.400 -0.215 0.000 0.982 63 E CB -1.832 27.715 29.700 -0.254 0.000 1.500 63 E HN 0.370 nan 8.360 nan 0.000 0.441 64 Y N 0.587 120.916 120.300 0.049 0.000 2.960 64 Y HA 0.121 4.672 4.550 0.000 0.000 0.393 64 Y C 1.743 177.656 175.900 0.021 0.000 1.118 64 Y CA 0.200 58.322 58.100 0.038 0.000 1.850 64 Y CB -0.243 38.253 38.460 0.061 0.000 1.827 64 Y HN 0.181 nan 8.280 nan 0.000 0.463 65 S N -0.430 115.330 115.700 0.099 0.000 2.400 65 S HA -0.373 4.097 4.470 0.000 0.000 0.234 65 S C 2.368 176.987 174.600 0.032 0.000 1.049 65 S CA 1.220 59.447 58.200 0.046 0.000 1.039 65 S CB -0.471 62.727 63.200 -0.004 0.000 0.856 65 S HN 0.569 nan 8.310 nan 0.000 0.465 66 A N 2.244 125.089 122.820 0.043 0.000 1.873 66 A HA -0.063 4.257 4.320 0.000 0.000 0.218 66 A C 2.411 179.962 177.584 -0.055 0.000 1.193 66 A CA 2.002 54.041 52.037 0.003 0.000 0.629 66 A CB -0.793 18.220 19.000 0.022 0.000 0.826 66 A HN 0.593 nan 8.150 nan 0.000 0.447 67 M N -1.514 118.043 119.600 -0.072 0.000 2.123 67 M HA -0.103 4.378 4.480 0.000 0.000 0.263 67 M C 2.345 178.364 176.300 -0.469 0.000 1.069 67 M CA 1.328 56.466 55.300 -0.270 0.000 1.133 67 M CB -0.412 32.045 32.600 -0.239 0.000 1.356 67 M HN 0.321 nan 8.290 nan 0.000 0.415 68 R N 0.699 121.094 120.500 -0.175 0.000 2.153 68 R HA -0.227 4.113 4.340 0.000 0.000 0.252 68 R C 1.539 177.820 176.300 -0.031 0.000 1.158 68 R CA 2.055 58.163 56.100 0.014 0.000 0.975 68 R CB -0.830 29.597 30.300 0.210 0.000 0.871 68 R HN 0.426 nan 8.270 nan 0.000 0.450 69 D N 0.169 120.532 120.400 -0.062 0.000 2.182 69 D HA -0.147 4.494 4.640 0.000 0.000 0.201 69 D C 1.972 178.246 176.300 -0.044 0.000 0.986 69 D CA 1.105 55.088 54.000 -0.029 0.000 0.847 69 D CB 0.012 40.791 40.800 -0.034 0.000 0.942 69 D HN 0.309 nan 8.370 nan 0.000 0.467 70 Q N -1.041 118.657 119.800 -0.170 0.000 2.119 70 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 70 Q C 1.594 177.583 176.000 -0.018 0.000 0.972 70 Q CA 0.888 56.603 55.803 -0.146 0.000 0.847 70 Q CB -0.048 28.535 28.738 -0.258 0.000 0.903 70 Q HN 0.454 nan 8.270 nan 0.000 0.433 71 Y N -0.086 120.270 120.300 0.094 0.000 2.200 71 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 71 Y C 1.987 177.985 175.900 0.164 0.000 1.137 71 Y CA 0.852 59.018 58.100 0.110 0.000 1.163 71 Y CB -0.405 38.129 38.460 0.123 0.000 0.988 71 Y HN 0.105 nan 8.280 nan 0.000 0.518 72 M N -0.512 119.314 119.600 0.377 0.000 2.557 72 M HA -0.083 4.397 4.480 0.000 0.000 0.259 72 M C 1.842 178.336 176.300 0.323 0.000 1.086 72 M CA 1.107 56.679 55.300 0.453 0.000 1.096 72 M CB -0.161 32.603 32.600 0.273 0.000 1.424 72 M HN 0.119 nan 8.290 nan 0.000 0.488 73 R N -0.064 120.550 120.500 0.190 0.000 2.090 73 R HA -0.072 4.268 4.340 0.000 0.000 0.228 73 R C 2.486 178.863 176.300 0.129 0.000 1.110 73 R CA 1.948 58.127 56.100 0.131 0.000 0.973 73 R CB -0.669 29.677 30.300 0.077 0.000 0.869 73 R HN 0.487 nan 8.270 nan 0.000 0.440 74 T N -1.421 113.207 114.554 0.123 0.000 2.809 74 T HA 0.032 4.383 4.350 0.000 0.000 0.260 74 T C 1.408 176.133 174.700 0.042 0.000 1.039 74 T CA 0.436 62.583 62.100 0.078 0.000 1.141 74 T CB -0.665 68.245 68.868 0.069 0.000 0.869 74 T HN 0.231 nan 8.240 nan 0.000 0.437 75 G N 0.719 109.520 108.800 0.001 0.000 2.368 75 G HA2 0.148 4.109 3.960 0.000 0.000 0.233 75 G HA3 0.148 4.109 3.960 0.000 0.000 0.233 75 G C 0.286 175.078 174.900 -0.179 0.000 1.267 75 G CA -0.257 44.693 45.100 -0.250 0.000 0.873 75 G HN 0.585 nan 8.290 nan 0.000 0.539 76 E N 0.771 120.846 120.200 -0.208 0.000 2.340 76 E HA 0.203 4.553 4.350 0.000 0.000 0.198 76 E C 1.242 177.789 176.600 -0.089 0.000 0.961 76 E CA 0.469 56.826 56.400 -0.071 0.000 0.905 76 E CB 0.697 30.397 29.700 0.000 0.000 0.884 76 E HN 0.581 nan 8.360 nan 0.000 0.491 77 G N 0.244 108.883 108.800 -0.267 0.000 2.659 77 G HA2 0.541 4.501 3.960 0.000 0.000 0.296 77 G HA3 0.541 4.501 3.960 0.000 0.000 0.296 77 G C -1.486 173.179 174.900 -0.392 0.000 1.369 77 G CA -0.624 44.395 45.100 -0.135 0.000 0.937 77 G HN -0.074 nan 8.290 nan 0.000 0.485 78 F N -0.038 119.892 119.950 -0.034 0.000 2.551 78 F HA 0.558 5.085 4.527 0.000 0.000 0.316 78 F C -0.240 175.508 175.800 -0.086 0.000 1.089 78 F CA -1.013 56.958 58.000 -0.049 0.000 0.915 78 F CB 2.582 41.557 39.000 -0.042 0.000 1.186 78 F HN 0.259 nan 8.300 nan 0.000 0.456 79 L N 3.659 124.892 121.223 0.017 0.000 2.321 79 L HA 0.437 4.777 4.340 0.000 0.000 0.272 79 L C -0.889 175.931 176.870 -0.084 0.000 1.050 79 L CA -0.217 54.555 54.840 -0.113 0.000 0.893 79 L CB -0.020 41.848 42.059 -0.319 0.000 1.272 79 L HN 0.693 nan 8.230 nan 0.000 0.435 80 C N 3.808 123.093 119.300 -0.024 0.000 2.540 80 C HA 0.434 4.894 4.460 0.000 0.000 0.377 80 C C 0.549 175.532 174.990 -0.012 0.000 1.274 80 C CA -0.944 58.057 59.018 -0.028 0.000 1.718 80 C CB -0.949 26.820 27.740 0.047 0.000 2.391 80 C HN 0.452 nan 8.230 nan 0.000 0.565 81 V N 4.873 124.745 119.914 -0.069 0.000 2.581 81 V HA 0.774 4.894 4.120 0.000 0.000 0.303 81 V C -0.215 175.921 176.094 0.070 0.000 1.041 81 V CA -0.457 61.795 62.300 -0.080 0.000 0.907 81 V CB 1.456 33.190 31.823 -0.149 0.000 0.994 81 V HN 0.755 nan 8.190 nan 0.000 0.442 82 F N 1.361 121.368 119.950 0.095 0.000 2.626 82 F HA 0.958 5.485 4.527 0.000 0.000 0.311 82 F C -0.285 175.583 175.800 0.115 0.000 1.088 82 F CA -1.562 56.523 58.000 0.141 0.000 0.949 82 F CB 1.395 40.550 39.000 0.258 0.000 1.322 82 F HN 0.614 nan 8.300 nan 0.000 0.461 83 A N 2.769 125.796 122.820 0.345 0.000 2.274 83 A HA 0.562 4.882 4.320 0.000 0.000 0.309 83 A C 0.993 178.803 177.584 0.376 0.000 1.226 83 A CA -0.529 51.621 52.037 0.188 0.000 0.853 83 A CB 0.064 19.130 19.000 0.110 0.000 1.146 83 A HN 1.195 nan 8.150 nan 0.000 0.518 84 I N 0.569 121.294 120.570 0.258 0.000 2.953 84 I HA -0.126 4.044 4.170 0.000 0.000 0.271 84 I C 0.872 177.074 176.117 0.142 0.000 1.286 84 I CA 1.518 62.986 61.300 0.281 0.000 1.449 84 I CB -0.365 37.735 38.000 0.167 0.000 1.086 84 I HN 0.589 nan 8.210 nan 0.000 0.483 85 N N 1.177 119.946 118.700 0.115 0.000 2.328 85 N HA 0.068 4.809 4.740 0.000 0.000 0.247 85 N C -0.516 175.038 175.510 0.073 0.000 1.165 85 N CA -0.261 52.829 53.050 0.067 0.000 0.873 85 N CB -0.235 38.275 38.487 0.039 0.000 1.125 85 N HN 0.434 nan 8.380 nan 0.000 0.513 86 N N 0.254 119.021 118.700 0.112 0.000 2.701 86 N HA 0.087 4.828 4.740 0.000 0.000 0.258 86 N C -0.261 175.326 175.510 0.129 0.000 1.262 86 N CA -0.038 53.077 53.050 0.108 0.000 0.780 86 N CB 1.041 39.598 38.487 0.116 0.000 1.380 86 N HN -0.101 nan 8.380 nan 0.000 0.548 87 T N 1.495 116.099 114.554 0.084 0.000 2.665 87 T HA -0.160 4.190 4.350 0.000 0.000 0.268 87 T C 1.763 176.537 174.700 0.124 0.000 1.035 87 T CA 1.091 63.244 62.100 0.088 0.000 1.151 87 T CB 0.095 68.993 68.868 0.050 0.000 0.862 87 T HN 0.359 nan 8.240 nan 0.000 0.438 88 K N 1.331 121.789 120.400 0.097 0.000 2.034 88 K HA -0.173 4.148 4.320 0.000 0.000 0.214 88 K C 2.705 179.377 176.600 0.119 0.000 1.051 88 K CA 2.139 58.479 56.287 0.089 0.000 0.931 88 K CB -0.834 31.709 32.500 0.073 0.000 0.715 88 K HN 0.551 nan 8.250 nan 0.000 0.446 89 S N 0.181 115.978 115.700 0.162 0.000 2.374 89 S HA -0.197 4.273 4.470 0.000 0.000 0.227 89 S C 2.077 176.822 174.600 0.242 0.000 1.037 89 S CA 1.402 59.739 58.200 0.229 0.000 1.024 89 S CB -0.831 62.540 63.200 0.285 0.000 0.861 89 S HN 0.352 nan 8.310 nan 0.000 0.456 90 F N 3.008 122.941 119.950 -0.028 0.000 2.146 90 F HA 0.038 4.565 4.527 0.000 0.000 0.298 90 F C 2.271 178.005 175.800 -0.110 0.000 1.096 90 F CA 1.610 59.417 58.000 -0.323 0.000 1.275 90 F CB -0.544 38.115 39.000 -0.568 0.000 1.008 90 F HN 0.278 nan 8.300 nan 0.000 0.480 91 E N -0.393 119.765 120.200 -0.070 0.000 2.204 91 E HA -0.192 4.158 4.350 0.000 0.000 0.194 91 E C 1.574 178.211 176.600 0.063 0.000 0.989 91 E CA 1.154 57.504 56.400 -0.084 0.000 0.824 91 E CB -0.256 29.449 29.700 0.008 0.000 0.756 91 E HN 0.472 nan 8.360 nan 0.000 0.477 92 D N 0.879 121.320 120.400 0.069 0.000 2.224 92 D HA -0.090 4.550 4.640 0.000 0.000 0.205 92 D C 1.936 178.258 176.300 0.036 0.000 0.965 92 D CA 0.412 54.434 54.000 0.038 0.000 0.852 92 D CB -0.007 40.835 40.800 0.070 0.000 0.947 92 D HN 0.116 nan 8.370 nan 0.000 0.494 93 I N 2.577 123.225 120.570 0.130 0.000 2.143 93 I HA -0.318 3.852 4.170 0.000 0.000 0.245 93 I C 2.480 178.654 176.117 0.096 0.000 1.068 93 I CA 1.523 62.929 61.300 0.177 0.000 1.326 93 I CB -1.534 36.507 38.000 0.068 0.000 1.028 93 I HN 0.287 nan 8.210 nan 0.000 0.412 94 H N 1.650 120.697 119.070 -0.039 0.000 2.352 94 H HA -0.179 4.378 4.556 0.000 0.000 0.299 94 H C 1.848 177.128 175.328 -0.081 0.000 1.097 94 H CA 1.608 57.642 56.048 -0.023 0.000 1.311 94 H CB -0.937 28.827 29.762 0.002 0.000 1.377 94 H HN 0.464 nan 8.280 nan 0.000 0.504 95 Q N 0.065 119.299 119.800 -0.944 0.000 2.096 95 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 95 Q C 2.118 177.868 176.000 -0.417 0.000 0.982 95 Q CA 1.957 57.314 55.803 -0.743 0.000 0.850 95 Q CB -0.234 28.047 28.738 -0.761 0.000 0.901 95 Q HN 0.483 nan 8.270 nan 0.000 0.422 96 Y N 0.191 120.355 120.300 -0.227 0.000 2.153 96 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 96 Y C 2.479 178.244 175.900 -0.225 0.000 1.127 96 Y CA 0.957 58.958 58.100 -0.165 0.000 1.131 96 Y CB -0.256 38.147 38.460 -0.094 0.000 0.995 96 Y HN 0.009 nan 8.280 nan 0.000 0.505 97 R N 1.130 121.571 120.500 -0.097 0.000 2.094 97 R HA -0.235 4.105 4.340 0.000 0.000 0.239 97 R C 1.869 178.024 176.300 -0.241 0.000 1.137 97 R CA 2.193 58.128 56.100 -0.275 0.000 0.943 97 R CB -0.430 29.537 30.300 -0.556 0.000 0.850 97 R HN 0.470 nan 8.270 nan 0.000 0.433 98 E N 0.107 120.190 120.200 -0.194 0.000 2.085 98 E HA -0.259 4.092 4.350 0.000 0.000 0.194 98 E C 2.103 178.624 176.600 -0.131 0.000 0.994 98 E CA 1.678 57.994 56.400 -0.140 0.000 0.801 98 E CB -0.116 29.514 29.700 -0.117 0.000 0.743 98 E HN 0.442 nan 8.360 nan 0.000 0.453 99 Q N 0.678 120.394 119.800 -0.140 0.000 2.050 99 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 99 Q C 2.202 178.125 176.000 -0.129 0.000 0.980 99 Q CA 1.435 57.170 55.803 -0.112 0.000 0.840 99 Q CB -0.086 28.598 28.738 -0.089 0.000 0.898 99 Q HN 0.299 nan 8.270 nan 0.000 0.424 100 I N 0.849 121.297 120.570 -0.204 0.000 2.127 100 I HA -0.333 3.837 4.170 0.000 0.000 0.241 100 I C 2.668 178.649 176.117 -0.227 0.000 1.075 100 I CA 1.633 62.727 61.300 -0.343 0.000 1.334 100 I CB -0.466 37.150 38.000 -0.640 0.000 1.040 100 I HN 0.273 nan 8.210 nan 0.000 0.405 101 K N 1.149 121.437 120.400 -0.187 0.000 2.044 101 K HA -0.277 4.043 4.320 0.000 0.000 0.210 101 K C 2.368 178.923 176.600 -0.074 0.000 1.049 101 K CA 1.816 58.034 56.287 -0.114 0.000 0.927 101 K CB -0.144 32.297 32.500 -0.100 0.000 0.713 101 K HN 0.140 nan 8.250 nan 0.000 0.443 102 R N 0.310 120.765 120.500 -0.075 0.000 2.088 102 R HA -0.154 4.186 4.340 0.000 0.000 0.232 102 R C 2.161 178.439 176.300 -0.037 0.000 1.136 102 R CA 2.107 58.177 56.100 -0.049 0.000 0.926 102 R CB -0.567 29.702 30.300 -0.051 0.000 0.837 102 R HN 0.088 nan 8.270 nan 0.000 0.429 103 V N 1.744 121.633 119.914 -0.043 0.000 2.231 103 V HA -0.325 3.795 4.120 0.000 0.000 0.250 103 V C 2.281 178.374 176.094 -0.001 0.000 1.058 103 V CA 2.395 64.684 62.300 -0.018 0.000 1.022 103 V CB -0.520 31.296 31.823 -0.011 0.000 0.640 103 V HN 0.448 nan 8.190 nan 0.000 0.445 104 K N -0.614 119.781 120.400 -0.008 0.000 2.288 104 K HA -0.067 4.254 4.320 0.000 0.000 0.201 104 K C 0.708 177.318 176.600 0.017 0.000 1.048 104 K CA 0.863 57.162 56.287 0.021 0.000 0.956 104 K CB -0.223 32.297 32.500 0.032 0.000 0.746 104 K HN 0.593 nan 8.250 nan 0.000 0.461 105 D N 0.804 121.204 120.400 0.000 0.000 2.848 105 D HA -0.142 4.498 4.640 0.000 0.000 0.245 105 D C -1.335 174.978 176.300 0.020 0.000 1.122 105 D CA 0.704 54.708 54.000 0.007 0.000 0.769 105 D CB -0.906 39.902 40.800 0.013 0.000 1.025 105 D HN 0.151 nan 8.370 nan 0.000 0.423 106 S N 0.494 116.204 115.700 0.017 0.000 2.547 106 S HA 0.462 4.932 4.470 0.000 0.000 0.270 106 S C -0.209 174.408 174.600 0.029 0.000 1.150 106 S CA -0.228 57.995 58.200 0.040 0.000 0.850 106 S CB 1.885 65.126 63.200 0.067 0.000 1.118 106 S HN 0.093 nan 8.310 nan 0.000 0.461 107 D N 0.937 121.365 120.400 0.047 0.000 2.360 107 D HA 0.178 4.818 4.640 0.000 0.000 0.210 107 D C -0.051 176.287 176.300 0.063 0.000 1.047 107 D CA 0.418 54.443 54.000 0.042 0.000 0.854 107 D CB 0.287 41.113 40.800 0.044 0.000 0.936 107 D HN 0.586 nan 8.370 nan 0.000 0.514 108 D N 0.175 120.635 120.400 0.101 0.000 2.861 108 D HA 0.062 4.702 4.640 0.000 0.000 0.357 108 D C -0.593 175.819 176.300 0.188 0.000 1.250 108 D CA -0.485 53.605 54.000 0.150 0.000 0.802 108 D CB -0.041 40.861 40.800 0.169 0.000 1.141 108 D HN -0.160 nan 8.370 nan 0.000 0.489 109 V N 1.636 121.599 119.914 0.080 0.000 2.488 109 V HA 0.222 4.342 4.120 0.000 0.000 0.277 109 V C -1.873 174.259 176.094 0.063 0.000 1.046 109 V CA -1.191 61.130 62.300 0.035 0.000 0.986 109 V CB 0.978 32.801 31.823 0.001 0.000 0.989 109 V HN 0.195 nan 8.190 nan 0.000 0.475 110 P HA 0.163 nan 4.420 nan 0.000 0.263 110 P C -0.411 176.967 177.300 0.131 0.000 1.175 110 P CA 0.492 63.632 63.100 0.068 0.000 0.761 110 P CB 0.211 31.908 31.700 -0.004 0.000 0.794 111 M N 0.033 119.697 119.600 0.108 0.000 2.822 111 M HA 0.539 5.019 4.480 0.000 0.000 0.275 111 M C -2.005 174.344 176.300 0.083 0.000 1.084 111 M CA -0.955 54.414 55.300 0.115 0.000 0.814 111 M CB 1.266 33.944 32.600 0.130 0.000 1.693 111 M HN -0.115 nan 8.290 nan 0.000 0.531 112 V N 1.740 121.688 119.914 0.057 0.000 2.823 112 V HA 0.684 4.804 4.120 0.000 0.000 0.312 112 V C -1.230 174.909 176.094 0.075 0.000 1.072 112 V CA -0.771 61.557 62.300 0.047 0.000 0.937 112 V CB 2.096 33.897 31.823 -0.037 0.000 1.013 112 V HN 0.810 nan 8.190 nan 0.000 0.430 113 L N 4.692 126.013 121.223 0.163 0.000 2.272 113 L HA 0.680 5.020 4.340 0.000 0.000 0.289 113 L C -0.625 176.345 176.870 0.168 0.000 1.032 113 L CA 0.213 55.222 54.840 0.282 0.000 0.810 113 L CB 1.376 43.744 42.059 0.514 0.000 1.205 113 L HN 0.465 nan 8.230 nan 0.000 0.422 114 V N 4.668 124.575 119.914 -0.013 0.000 2.409 114 V HA 0.575 4.696 4.120 0.000 0.000 0.291 114 V C 0.620 176.353 176.094 -0.602 0.000 1.020 114 V CA -0.454 61.675 62.300 -0.286 0.000 0.848 114 V CB 1.394 33.031 31.823 -0.310 0.000 0.990 114 V HN 0.880 nan 8.190 nan 0.000 0.430 115 G N 3.158 111.559 108.800 -0.664 0.000 2.696 115 G HA2 0.314 4.274 3.960 0.000 0.000 0.329 115 G HA3 0.314 4.274 3.960 0.000 0.000 0.329 115 G C -0.169 174.440 174.900 -0.486 0.000 0.973 115 G CA -0.312 44.227 45.100 -0.935 0.000 1.257 115 G HN 0.636 nan 8.290 nan 0.000 0.456 116 N N 1.315 119.750 118.700 -0.442 0.000 2.347 116 N HA 0.197 4.937 4.740 0.000 0.000 0.253 116 N C 0.899 176.328 175.510 -0.136 0.000 1.274 116 N CA -0.273 52.636 53.050 -0.235 0.000 0.941 116 N CB 0.335 38.712 38.487 -0.183 0.000 1.200 116 N HN 0.470 nan 8.380 nan 0.000 0.514 117 K N -0.993 119.350 120.400 -0.095 0.000 3.230 117 K HA -0.173 4.147 4.320 0.000 0.000 0.285 117 K C 0.423 176.988 176.600 -0.059 0.000 1.196 117 K CA 0.816 57.065 56.287 -0.063 0.000 0.838 117 K CB -2.644 29.840 32.500 -0.026 0.000 1.262 117 K HN 0.675 nan 8.250 nan 0.000 0.492 118 C N -0.538 118.716 119.300 -0.077 0.000 2.507 118 C HA 0.062 4.522 4.460 0.000 0.000 0.301 118 C C 1.584 176.536 174.990 -0.063 0.000 1.351 118 C CA 0.222 59.205 59.018 -0.058 0.000 1.650 118 C CB -0.802 26.898 27.740 -0.067 0.000 1.676 118 C HN 0.482 nan 8.230 nan 0.000 0.594 119 D N 0.269 120.622 120.400 -0.079 0.000 2.367 119 D HA 0.072 4.712 4.640 0.000 0.000 0.207 119 D C 0.552 176.814 176.300 -0.064 0.000 1.034 119 D CA 0.005 53.953 54.000 -0.085 0.000 0.861 119 D CB -0.016 40.706 40.800 -0.130 0.000 0.943 119 D HN 0.523 nan 8.370 nan 0.000 0.515 120 L N 0.850 122.043 121.223 -0.049 0.000 2.334 120 L HA 0.423 4.763 4.340 0.000 0.000 0.277 120 L C 1.516 178.374 176.870 -0.020 0.000 1.075 120 L CA -0.571 54.251 54.840 -0.031 0.000 0.804 120 L CB 1.795 43.842 42.059 -0.020 0.000 1.174 120 L HN -0.097 nan 8.230 nan 0.000 0.438 121 A N 2.935 125.746 122.820 -0.016 0.000 1.898 121 A HA 0.038 4.359 4.320 0.000 0.000 0.214 121 A C 1.771 179.351 177.584 -0.006 0.000 1.183 121 A CA 0.996 53.026 52.037 -0.012 0.000 0.622 121 A CB -0.422 18.571 19.000 -0.012 0.000 0.824 121 A HN 0.796 nan 8.150 nan 0.000 0.444 122 A N 0.541 123.359 122.820 -0.003 0.000 2.510 122 A HA 0.105 4.425 4.320 0.000 0.000 0.232 122 A C 0.925 178.512 177.584 0.004 0.000 1.715 122 A CA 0.068 52.106 52.037 0.000 0.000 1.612 122 A CB -1.138 17.863 19.000 0.003 0.000 0.795 122 A HN 0.513 nan 8.150 nan 0.000 0.637 123 R N 0.380 120.881 120.500 0.003 0.000 2.522 123 R HA 0.120 4.460 4.340 0.000 0.000 0.284 123 R C 0.999 177.297 176.300 -0.004 0.000 1.032 123 R CA 1.190 57.294 56.100 0.007 0.000 1.049 123 R CB 0.380 30.683 30.300 0.004 0.000 0.956 123 R HN 0.442 nan 8.270 nan 0.000 0.422 124 T N 0.076 114.628 114.554 -0.003 0.000 3.040 124 T HA 0.198 4.548 4.350 0.000 0.000 0.266 124 T C -0.073 174.587 174.700 -0.067 0.000 1.005 124 T CA -0.287 61.800 62.100 -0.022 0.000 0.906 124 T CB 0.541 69.407 68.868 -0.003 0.000 1.082 124 T HN 0.199 nan 8.240 nan 0.000 0.531 125 V N 2.416 122.274 119.914 -0.093 0.000 2.540 125 V HA 0.547 4.667 4.120 0.000 0.000 0.302 125 V C -0.769 175.208 176.094 -0.195 0.000 1.035 125 V CA -1.045 61.106 62.300 -0.248 0.000 0.873 125 V CB 1.947 33.515 31.823 -0.426 0.000 0.992 125 V HN 0.279 nan 8.190 nan 0.000 0.428 126 E N 2.124 122.184 120.200 -0.234 0.000 2.249 126 E HA 0.342 4.692 4.350 0.000 0.000 0.280 126 E C 1.002 177.497 176.600 -0.176 0.000 1.016 126 E CA -0.247 56.064 56.400 -0.149 0.000 0.830 126 E CB 1.787 31.417 29.700 -0.116 0.000 1.081 126 E HN 0.628 nan 8.360 nan 0.000 0.395 127 S N 2.438 118.099 115.700 -0.065 0.000 2.392 127 S HA -0.270 4.200 4.470 0.000 0.000 0.232 127 S C 1.748 176.268 174.600 -0.133 0.000 1.041 127 S CA 1.819 60.006 58.200 -0.022 0.000 1.026 127 S CB -0.093 63.169 63.200 0.103 0.000 0.845 127 S HN 0.405 nan 8.310 nan 0.000 0.465 128 R N 1.754 122.194 120.500 -0.100 0.000 2.080 128 R HA -0.107 4.233 4.340 0.000 0.000 0.236 128 R C 2.317 178.531 176.300 -0.143 0.000 1.137 128 R CA 2.177 58.219 56.100 -0.096 0.000 0.943 128 R CB -1.138 29.122 30.300 -0.067 0.000 0.846 128 R HN 0.567 nan 8.270 nan 0.000 0.431 129 Q N -0.642 119.050 119.800 -0.180 0.000 2.045 129 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 129 Q C 1.902 177.810 176.000 -0.154 0.000 0.991 129 Q CA 2.459 58.158 55.803 -0.173 0.000 0.851 129 Q CB -0.376 28.201 28.738 -0.268 0.000 0.911 129 Q HN 0.469 nan 8.270 nan 0.000 0.418 130 A N 0.206 122.798 122.820 -0.379 0.000 1.902 130 A HA -0.272 4.049 4.320 0.000 0.000 0.217 130 A C 1.991 179.343 177.584 -0.388 0.000 1.181 130 A CA 1.772 53.604 52.037 -0.342 0.000 0.623 130 A CB -0.833 17.731 19.000 -0.727 0.000 0.818 130 A HN 0.523 nan 8.150 nan 0.000 0.443 131 Q N 0.355 119.892 119.800 -0.439 0.000 2.096 131 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 131 Q C 1.372 177.314 176.000 -0.096 0.000 0.982 131 Q CA 2.268 57.948 55.803 -0.205 0.000 0.850 131 Q CB -0.379 28.311 28.738 -0.081 0.000 0.901 131 Q HN 0.650 nan 8.270 nan 0.000 0.422 132 D N -0.406 119.935 120.400 -0.099 0.000 2.097 132 D HA -0.151 4.489 4.640 0.000 0.000 0.195 132 D C 1.816 178.039 176.300 -0.128 0.000 0.989 132 D CA 1.101 55.049 54.000 -0.086 0.000 0.827 132 D CB -0.373 40.382 40.800 -0.075 0.000 0.966 132 D HN 0.286 nan 8.370 nan 0.000 0.456 133 L N 1.003 122.150 121.223 -0.127 0.000 2.079 133 L HA -0.111 4.229 4.340 0.000 0.000 0.210 133 L C 2.069 178.738 176.870 -0.336 0.000 1.081 133 L CA 1.650 56.329 54.840 -0.268 0.000 0.752 133 L CB -0.738 41.248 42.059 -0.122 0.000 0.896 133 L HN -0.036 nan 8.230 nan 0.000 0.433 134 A N -0.310 122.464 122.820 -0.075 0.000 1.858 134 A HA -0.203 4.117 4.320 0.000 0.000 0.216 134 A C 2.407 180.001 177.584 0.016 0.000 1.190 134 A CA 1.722 53.802 52.037 0.072 0.000 0.617 134 A CB -0.549 18.543 19.000 0.154 0.000 0.827 134 A HN 0.489 nan 8.150 nan 0.000 0.443 135 R N 0.384 120.869 120.500 -0.025 0.000 2.105 135 R HA -0.135 4.205 4.340 0.000 0.000 0.239 135 R C 2.545 178.809 176.300 -0.060 0.000 1.135 135 R CA 1.675 57.764 56.100 -0.018 0.000 0.967 135 R CB -0.486 29.800 30.300 -0.022 0.000 0.861 135 R HN 0.742 nan 8.270 nan 0.000 0.442 136 S N -0.016 115.575 115.700 -0.182 0.000 2.399 136 S HA -0.150 4.320 4.470 0.000 0.000 0.231 136 S C 1.489 176.002 174.600 -0.145 0.000 1.022 136 S CA 0.953 59.015 58.200 -0.231 0.000 0.983 136 S CB -0.319 62.641 63.200 -0.401 0.000 0.803 136 S HN 0.321 nan 8.310 nan 0.000 0.480 137 Y N 1.714 122.033 120.300 0.032 0.000 2.510 137 Y HA 0.433 4.983 4.550 0.000 0.000 0.273 137 Y C 1.984 177.911 175.900 0.045 0.000 1.119 137 Y CA -0.834 57.288 58.100 0.037 0.000 1.286 137 Y CB -0.713 37.773 38.460 0.044 0.000 1.061 137 Y HN 0.407 nan 8.280 nan 0.000 0.542 138 G N 1.425 110.320 108.800 0.160 0.000 2.182 138 G HA2 -0.259 3.702 3.960 0.000 0.000 0.248 138 G HA3 -0.259 3.702 3.960 0.000 0.000 0.248 138 G C 0.038 175.019 174.900 0.134 0.000 1.042 138 G CA 0.360 45.532 45.100 0.119 0.000 0.775 138 G HN 0.504 nan 8.290 nan 0.000 0.501 139 I N -2.868 117.800 120.570 0.164 0.000 2.892 139 I HA 0.877 5.048 4.170 0.000 0.000 0.306 139 I C -2.268 173.942 176.117 0.156 0.000 1.078 139 I CA -3.218 58.176 61.300 0.158 0.000 1.032 139 I CB 2.402 40.514 38.000 0.187 0.000 1.229 139 I HN -0.063 nan 8.210 nan 0.000 0.435 140 P HA 0.149 nan 4.420 nan 0.000 0.276 140 P C -1.808 175.615 177.300 0.204 0.000 1.252 140 P CA 0.142 63.324 63.100 0.137 0.000 0.802 140 P CB 0.769 32.517 31.700 0.081 0.000 1.035 141 Y N 1.373 121.711 120.300 0.063 0.000 2.376 141 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 141 Y C -1.025 174.891 175.900 0.027 0.000 0.965 141 Y CA -1.000 57.144 58.100 0.072 0.000 1.078 141 Y CB 1.073 39.599 38.460 0.110 0.000 1.193 141 Y HN 0.190 nan 8.280 nan 0.000 0.452 142 I N 5.689 125.885 120.570 -0.623 0.000 2.582 142 I HA 0.328 4.498 4.170 0.000 0.000 0.292 142 I C -0.965 174.675 176.117 -0.795 0.000 1.066 142 I CA -0.906 60.051 61.300 -0.571 0.000 1.053 142 I CB 2.216 40.036 38.000 -0.300 0.000 1.241 142 I HN 0.543 nan 8.210 nan 0.000 0.421 143 E N 4.698 124.537 120.200 -0.601 0.000 2.174 143 E HA 0.414 4.764 4.350 0.000 0.000 0.282 143 E C -0.624 175.810 176.600 -0.276 0.000 0.992 143 E CA -0.416 55.723 56.400 -0.435 0.000 0.803 143 E CB 2.010 31.561 29.700 -0.247 0.000 1.090 143 E HN 0.662 nan 8.360 nan 0.000 0.396 144 T N -0.814 113.587 114.554 -0.255 0.000 2.916 144 T HA 0.501 4.851 4.350 0.000 0.000 0.292 144 T C -0.213 174.397 174.700 -0.151 0.000 1.064 144 T CA -0.960 61.026 62.100 -0.190 0.000 1.011 144 T CB 1.833 70.581 68.868 -0.201 0.000 1.152 144 T HN 0.205 nan 8.240 nan 0.000 0.510 145 S N 0.022 115.647 115.700 -0.124 0.000 2.383 145 S HA 0.540 5.011 4.470 0.000 0.000 0.196 145 S C 1.283 175.810 174.600 -0.122 0.000 1.364 145 S CA -0.146 57.979 58.200 -0.126 0.000 1.212 145 S CB -0.107 63.010 63.200 -0.138 0.000 1.171 145 S HN 1.134 nan 8.310 nan 0.000 0.456 146 A N 4.082 126.862 122.820 -0.066 0.000 2.042 146 A HA -0.145 4.175 4.320 0.000 0.000 0.222 146 A C 2.017 179.537 177.584 -0.106 0.000 1.167 146 A CA 1.970 54.020 52.037 0.022 0.000 0.649 146 A CB -0.423 18.679 19.000 0.171 0.000 0.809 146 A HN 0.773 nan 8.150 nan 0.000 0.457 147 K N -0.771 119.329 120.400 -0.501 0.000 2.031 147 K HA -0.114 4.206 4.320 0.000 0.000 0.205 147 K C 2.079 178.367 176.600 -0.520 0.000 1.049 147 K CA 1.823 57.439 56.287 -1.118 0.000 0.939 147 K CB -0.184 31.626 32.500 -1.150 0.000 0.717 147 K HN 0.608 nan 8.250 nan 0.000 0.438 148 T N -2.750 111.620 114.554 -0.306 0.000 3.051 148 T HA 0.132 4.483 4.350 0.000 0.000 0.255 148 T C 1.131 175.764 174.700 -0.112 0.000 1.085 148 T CA 0.523 62.515 62.100 -0.179 0.000 1.109 148 T CB 0.227 69.010 68.868 -0.142 0.000 0.921 148 T HN 0.458 nan 8.240 nan 0.000 0.488 149 R N -0.143 120.295 120.500 -0.105 0.000 3.004 149 R HA -0.158 4.182 4.340 0.000 0.000 0.465 149 R C 0.103 176.369 176.300 -0.056 0.000 0.527 149 R CA 0.787 56.853 56.100 -0.056 0.000 1.419 149 R CB -1.930 28.351 30.300 -0.031 0.000 2.058 149 R HN 0.646 nan 8.270 nan 0.000 0.353 150 Q N 0.513 120.270 119.800 -0.073 0.000 2.339 150 Q HA 0.135 4.475 4.340 0.000 0.000 0.308 150 Q C 1.022 176.973 176.000 -0.081 0.000 1.097 150 Q CA 1.657 57.417 55.803 -0.071 0.000 1.007 150 Q CB 0.125 28.816 28.738 -0.079 0.000 1.051 150 Q HN 0.522 nan 8.270 nan 0.000 0.381 151 G N 2.602 111.359 108.800 -0.071 0.000 2.168 151 G HA2 -0.310 3.651 3.960 0.000 0.000 0.263 151 G HA3 -0.310 3.651 3.960 0.000 0.000 0.263 151 G C 0.555 175.396 174.900 -0.098 0.000 0.977 151 G CA 0.344 45.390 45.100 -0.089 0.000 0.659 151 G HN 0.568 nan 8.290 nan 0.000 0.533 152 V N 0.158 120.031 119.914 -0.069 0.000 2.244 152 V HA -0.145 3.975 4.120 0.000 0.000 0.244 152 V C 2.535 178.604 176.094 -0.042 0.000 1.042 152 V CA 2.762 65.045 62.300 -0.029 0.000 1.006 152 V CB -0.643 31.189 31.823 0.016 0.000 0.641 152 V HN 0.572 nan 8.190 nan 0.000 0.446 153 E N -0.035 120.093 120.200 -0.119 0.000 2.070 153 E HA -0.310 4.041 4.350 0.000 0.000 0.197 153 E C 2.038 178.440 176.600 -0.330 0.000 1.004 153 E CA 1.709 57.890 56.400 -0.364 0.000 0.805 153 E CB -0.255 29.411 29.700 -0.056 0.000 0.744 153 E HN 0.617 nan 8.360 nan 0.000 0.451 154 D N 0.184 120.531 120.400 -0.088 0.000 2.104 154 D HA -0.169 4.471 4.640 0.000 0.000 0.194 154 D C 1.849 178.099 176.300 -0.083 0.000 0.994 154 D CA 1.612 55.595 54.000 -0.029 0.000 0.830 154 D CB -0.168 40.613 40.800 -0.032 0.000 0.959 154 D HN 0.166 nan 8.370 nan 0.000 0.452 155 A N -0.375 122.353 122.820 -0.153 0.000 1.849 155 A HA -0.180 4.140 4.320 0.000 0.000 0.217 155 A C 2.307 179.739 177.584 -0.253 0.000 1.202 155 A CA 1.711 53.602 52.037 -0.243 0.000 0.629 155 A CB -1.384 17.396 19.000 -0.367 0.000 0.834 155 A HN 0.325 nan 8.150 nan 0.000 0.447 156 F N -1.470 118.328 119.950 -0.255 0.000 2.075 156 F HA -0.172 4.355 4.527 0.000 0.000 0.297 156 F C 2.413 178.132 175.800 -0.135 0.000 1.113 156 F CA 1.827 59.681 58.000 -0.243 0.000 1.218 156 F CB -0.926 37.856 39.000 -0.363 0.000 0.984 156 F HN 0.285 nan 8.300 nan 0.000 0.472 157 Y N 0.076 120.458 120.300 0.137 0.000 2.207 157 Y HA -0.199 4.351 4.550 0.000 0.000 0.287 157 Y C 2.660 178.551 175.900 -0.016 0.000 1.156 157 Y CA 1.200 59.322 58.100 0.036 0.000 1.182 157 Y CB -1.988 36.488 38.460 0.027 0.000 0.979 157 Y HN 0.021 nan 8.280 nan 0.000 0.521 158 T N 0.727 115.346 114.554 0.109 0.000 2.684 158 T HA -0.193 4.157 4.350 0.000 0.000 0.267 158 T C 2.062 176.768 174.700 0.010 0.000 1.036 158 T CA 1.428 63.554 62.100 0.043 0.000 1.148 158 T CB -0.719 68.152 68.868 0.006 0.000 0.863 158 T HN 0.190 nan 8.240 nan 0.000 0.436 159 L N 1.527 122.743 121.223 -0.012 0.000 2.043 159 L HA -0.084 4.257 4.340 0.000 0.000 0.212 159 L C 2.432 179.261 176.870 -0.070 0.000 1.075 159 L CA 1.537 56.358 54.840 -0.032 0.000 0.752 159 L CB -0.906 41.122 42.059 -0.051 0.000 0.891 159 L HN 0.105 nan 8.230 nan 0.000 0.432 160 V N 0.115 119.977 119.914 -0.086 0.000 2.287 160 V HA -0.312 3.809 4.120 0.000 0.000 0.248 160 V C 2.754 178.676 176.094 -0.287 0.000 1.053 160 V CA 2.091 64.209 62.300 -0.303 0.000 1.027 160 V CB -0.799 30.881 31.823 -0.239 0.000 0.646 160 V HN 0.472 nan 8.190 nan 0.000 0.447 161 R N 0.050 120.483 120.500 -0.112 0.000 2.105 161 R HA -0.184 4.156 4.340 0.000 0.000 0.239 161 R C 2.205 178.487 176.300 -0.030 0.000 1.135 161 R CA 1.738 57.804 56.100 -0.057 0.000 0.967 161 R CB -0.386 29.912 30.300 -0.003 0.000 0.861 161 R HN 0.671 nan 8.270 nan 0.000 0.442 162 E N 0.392 120.582 120.200 -0.017 0.000 2.158 162 E HA -0.076 4.275 4.350 0.000 0.000 0.191 162 E C 2.111 178.741 176.600 0.050 0.000 0.982 162 E CA 0.723 57.143 56.400 0.033 0.000 0.823 162 E CB -0.043 29.685 29.700 0.048 0.000 0.766 162 E HN 0.365 nan 8.360 nan 0.000 0.468 163 I N 1.037 121.594 120.570 -0.022 0.000 2.315 163 I HA -0.223 3.947 4.170 0.000 0.000 0.248 163 I C 2.749 178.914 176.117 0.080 0.000 1.117 163 I CA 0.853 62.157 61.300 0.006 0.000 1.404 163 I CB -0.272 37.699 38.000 -0.049 0.000 1.071 163 I HN 0.011 nan 8.210 nan 0.000 0.419 164 R N 1.169 121.671 120.500 0.004 0.000 2.096 164 R HA -0.187 4.153 4.340 0.000 0.000 0.235 164 R C 2.057 178.422 176.300 0.108 0.000 1.127 164 R CA 1.568 57.718 56.100 0.085 0.000 0.968 164 R CB 0.003 30.306 30.300 0.005 0.000 0.861 164 R HN 0.449 nan 8.270 nan 0.000 0.440 165 Q N -1.030 118.825 119.800 0.092 0.000 2.408 165 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 165 Q C 0.488 176.553 176.000 0.107 0.000 0.919 165 Q CA -0.168 55.687 55.803 0.086 0.000 0.932 165 Q CB 0.195 28.970 28.738 0.061 0.000 1.058 165 Q HN 0.390 nan 8.270 nan 0.000 0.517 166 H N 0.000 119.099 119.070 0.048 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.079 56.048 0.051 0.000 1.023 166 H CB 0.000 29.798 29.762 0.060 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496