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 2oik_1_A DATA FIRST_RESID 6 DATA SEQUENCE SFHKNCELCT TAGGEILWQD ALCRVVHVEN QDYPGFCRVI LNRHVKEXSD DATA SEQUENCE LRPAERDHLX LVVFAVEEAV REVXRPDKIN LASLGNXTPH VHWHVIPRFK DATA SEQUENCE RDRHFPNSVW GETKRESLPQ ALDQGSTTAL KKAISVRLD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.714 174.600 0.191 0.000 1.055 6 S CA 0.000 58.266 58.200 0.110 0.000 1.107 6 S CB 0.000 nan 63.200 nan 0.000 0.593 7 F N 2.589 122.535 119.950 -0.008 0.000 2.745 7 F HA 0.607 5.133 4.527 -0.001 0.000 0.343 7 F C -0.264 175.487 175.800 -0.083 0.000 1.196 7 F CA 0.124 58.121 58.000 -0.006 0.000 1.021 7 F CB 0.598 39.605 39.000 0.010 0.000 1.297 7 F HN 0.635 nan 8.300 nan 0.000 0.486 8 H N 3.683 122.463 119.070 -0.482 0.000 2.705 8 H HA 0.539 5.095 4.556 -0.001 0.000 0.291 8 H C 0.915 175.846 175.328 -0.663 0.000 1.085 8 H CA -0.028 55.733 56.048 -0.480 0.000 1.357 8 H CB 1.014 30.427 29.762 -0.582 0.000 1.419 8 H HN 1.009 nan 8.280 nan 0.000 0.462 9 K N 1.668 121.841 120.400 -0.378 0.000 2.286 9 K HA -0.128 4.192 4.320 -0.001 0.000 0.203 9 K C 1.168 177.648 176.600 -0.200 0.000 1.045 9 K CA 1.703 57.858 56.287 -0.220 0.000 0.935 9 K CB -0.162 32.413 32.500 0.124 0.000 0.737 9 K HN 0.721 nan 8.250 nan 0.000 0.460 10 N N -0.907 117.682 118.700 -0.186 0.000 2.236 10 N HA 0.081 4.820 4.740 -0.001 0.000 0.196 10 N C -0.384 175.055 175.510 -0.117 0.000 1.114 10 N CA -0.111 52.868 53.050 -0.118 0.000 0.859 10 N CB 0.017 38.460 38.487 -0.074 0.000 0.982 10 N HN 0.509 nan 8.380 nan 0.000 0.493 11 C N 2.748 121.948 119.300 -0.167 0.000 2.373 11 C HA 0.124 4.583 4.460 -0.001 0.000 0.354 11 C C 1.947 176.865 174.990 -0.121 0.000 1.249 11 C CA -0.332 58.636 59.018 -0.084 0.000 1.784 11 C CB -0.312 27.441 27.740 0.023 0.000 2.408 11 C HN 0.477 nan 8.230 nan 0.000 0.542 12 E N 4.028 124.166 120.200 -0.103 0.000 2.209 12 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 12 E C 1.360 177.860 176.600 -0.166 0.000 0.993 12 E CA 1.157 57.487 56.400 -0.118 0.000 0.819 12 E CB -0.576 29.062 29.700 -0.103 0.000 0.745 12 E HN 0.913 nan 8.360 nan 0.000 0.477 13 L N -0.639 120.433 121.223 -0.252 0.000 2.492 13 L HA 0.162 4.501 4.340 -0.001 0.000 0.223 13 L C 2.256 178.942 176.870 -0.307 0.000 1.132 13 L CA 0.309 54.894 54.840 -0.426 0.000 0.850 13 L CB -0.278 41.269 42.059 -0.853 0.000 0.966 13 L HN 0.370 nan 8.230 nan 0.000 0.454 14 C N -0.693 118.536 119.300 -0.117 0.000 2.504 14 C HA -0.047 4.412 4.460 -0.001 0.000 0.279 14 C C 2.768 177.740 174.990 -0.031 0.000 1.358 14 C CA 1.230 60.220 59.018 -0.046 0.000 1.747 14 C CB -0.475 27.048 27.740 -0.361 0.000 2.037 14 C HN 0.632 nan 8.230 nan 0.000 0.503 15 T N -2.178 112.322 114.554 -0.089 0.000 3.022 15 T HA 0.118 4.467 4.350 -0.001 0.000 0.250 15 T C 0.521 175.244 174.700 0.037 0.000 1.060 15 T CA 0.789 62.907 62.100 0.029 0.000 1.013 15 T CB -0.159 68.695 68.868 -0.023 0.000 0.982 15 T HN 0.549 nan 8.240 nan 0.000 0.508 16 T N -2.113 112.433 114.554 -0.013 0.000 2.903 16 T HA 0.786 5.135 4.350 -0.001 0.000 0.299 16 T C 1.357 176.041 174.700 -0.026 0.000 1.093 16 T CA -0.288 61.803 62.100 -0.016 0.000 1.002 16 T CB 1.680 70.525 68.868 -0.038 0.000 1.127 16 T HN 0.032 nan 8.240 nan 0.000 0.488 17 A N 1.353 124.168 122.820 -0.008 0.000 1.883 17 A HA 0.394 4.714 4.320 -0.001 0.000 0.217 17 A C 2.076 179.644 177.584 -0.026 0.000 1.186 17 A CA 1.970 54.005 52.037 -0.003 0.000 0.624 17 A CB -1.543 17.465 19.000 0.012 0.000 0.822 17 A HN 2.462 nan 8.150 nan 0.000 0.444 18 G N -3.783 104.991 108.800 -0.043 0.000 2.179 18 G HA2 0.381 4.340 3.960 -0.001 0.000 0.220 18 G HA3 0.381 4.340 3.960 -0.001 0.000 0.220 18 G C 1.107 175.977 174.900 -0.050 0.000 0.990 18 G CA 0.494 45.553 45.100 -0.069 0.000 0.646 18 G HN 2.374 nan 8.290 nan 0.000 0.517 19 G N -0.997 107.788 108.800 -0.024 0.000 2.362 19 G HA2 0.481 4.441 3.960 -0.001 0.000 0.288 19 G HA3 0.481 4.441 3.960 -0.001 0.000 0.288 19 G C -0.861 174.058 174.900 0.031 0.000 1.305 19 G CA 0.208 45.299 45.100 -0.014 0.000 0.910 19 G HN 0.936 nan 8.290 nan 0.000 0.518 20 E N 0.151 120.391 120.200 0.065 0.000 2.299 20 E HA 0.339 4.688 4.350 -0.001 0.000 0.272 20 E C 0.399 177.067 176.600 0.114 0.000 1.043 20 E CA -0.435 56.022 56.400 0.095 0.000 0.895 20 E CB 0.231 30.012 29.700 0.135 0.000 1.011 20 E HN 0.356 nan 8.360 nan 0.000 0.432 21 I N 6.553 127.177 120.570 0.090 0.000 2.517 21 I HA -0.072 4.098 4.170 -0.001 0.000 0.285 21 I C 1.080 177.269 176.117 0.119 0.000 1.106 21 I CA 0.070 61.430 61.300 0.101 0.000 1.402 21 I CB 0.570 38.611 38.000 0.068 0.000 1.399 21 I HN 0.685 nan 8.210 nan 0.000 0.535 22 L N 5.435 126.757 121.223 0.165 0.000 2.425 22 L HA 0.218 4.558 4.340 -0.001 0.000 0.215 22 L C 0.040 177.074 176.870 0.272 0.000 1.065 22 L CA 0.193 55.146 54.840 0.188 0.000 0.842 22 L CB 0.233 42.405 42.059 0.189 0.000 1.033 22 L HN 0.618 nan 8.230 nan 0.000 0.474 23 W N 0.876 122.209 121.300 0.055 0.000 3.248 23 W HA 0.416 5.076 4.660 -0.001 0.000 0.311 23 W C -1.709 174.844 176.519 0.056 0.000 1.258 23 W CA -0.499 56.876 57.345 0.049 0.000 1.191 23 W CB 1.134 30.621 29.460 0.045 0.000 1.389 23 W HN -0.039 nan 8.180 nan 0.000 0.561 24 Q N 2.823 122.286 119.800 -0.561 0.000 2.522 24 Q HA 0.601 4.940 4.340 -0.001 0.000 0.285 24 Q C -1.691 173.739 176.000 -0.950 0.000 0.982 24 Q CA -0.933 54.571 55.803 -0.499 0.000 0.805 24 Q CB 3.163 31.794 28.738 -0.178 0.000 1.457 24 Q HN 0.429 nan 8.270 nan 0.000 0.394 25 D N 0.388 120.478 120.400 -0.518 0.000 2.867 25 D HA 0.497 5.137 4.640 -0.001 0.000 0.308 25 D C 0.386 176.622 176.300 -0.106 0.000 1.202 25 D CA -0.099 53.703 54.000 -0.331 0.000 1.035 25 D CB 0.336 40.997 40.800 -0.231 0.000 1.427 25 D HN 0.557 nan 8.370 nan 0.000 0.570 26 A N -0.471 122.309 122.820 -0.067 0.000 1.902 26 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 26 A C 2.078 179.656 177.584 -0.010 0.000 1.181 26 A CA 1.910 53.923 52.037 -0.041 0.000 0.623 26 A CB -0.920 18.049 19.000 -0.052 0.000 0.818 26 A HN 0.440 nan 8.150 nan 0.000 0.443 27 L N -0.792 120.424 121.223 -0.011 0.000 2.109 27 L HA 0.039 4.378 4.340 -0.001 0.000 0.207 27 L C 1.003 177.949 176.870 0.128 0.000 1.086 27 L CA 1.568 56.423 54.840 0.024 0.000 0.760 27 L CB -0.223 41.794 42.059 -0.070 0.000 0.910 27 L HN 0.780 nan 8.230 nan 0.000 0.437 28 C N -2.004 117.411 119.300 0.192 0.000 3.320 28 C HA 0.744 5.203 4.460 -0.001 0.000 0.335 28 C C -0.681 174.446 174.990 0.227 0.000 1.430 28 C CA -1.104 58.053 59.018 0.232 0.000 1.271 28 C CB 1.442 29.358 27.740 0.293 0.000 1.609 28 C HN 0.534 nan 8.230 nan 0.000 0.457 29 R N 0.524 121.159 120.500 0.225 0.000 2.771 29 R HA 0.878 5.218 4.340 -0.001 0.000 0.274 29 R C -2.062 174.385 176.300 0.246 0.000 0.987 29 R CA -0.641 55.591 56.100 0.220 0.000 0.908 29 R CB 1.744 32.120 30.300 0.127 0.000 1.213 29 R HN 0.656 nan 8.270 nan 0.000 0.468 30 V N 2.421 122.506 119.914 0.285 0.000 2.459 30 V HA 0.527 4.646 4.120 -0.001 0.000 0.295 30 V C -0.080 176.137 176.094 0.204 0.000 1.029 30 V CA -0.638 61.807 62.300 0.242 0.000 0.874 30 V CB 1.520 33.494 31.823 0.252 0.000 0.985 30 V HN 0.669 nan 8.190 nan 0.000 0.438 31 V N 1.024 121.047 119.914 0.182 0.000 2.823 31 V HA 0.580 4.699 4.120 -0.001 0.000 0.312 31 V C -0.361 175.860 176.094 0.212 0.000 1.072 31 V CA -0.754 61.644 62.300 0.164 0.000 0.937 31 V CB 1.884 33.767 31.823 0.100 0.000 1.013 31 V HN 0.954 nan 8.190 nan 0.000 0.430 32 H N 2.426 121.561 119.070 0.107 0.000 2.604 32 H HA 0.584 5.139 4.556 -0.001 0.000 0.306 32 H C -1.109 174.261 175.328 0.070 0.000 1.075 32 H CA -0.452 55.663 56.048 0.112 0.000 1.357 32 H CB 1.806 31.629 29.762 0.102 0.000 1.426 32 H HN 0.672 nan 8.280 nan 0.000 0.470 33 V N 6.249 125.982 119.914 -0.302 0.000 2.461 33 V HA 0.014 4.133 4.120 -0.001 0.000 0.275 33 V C 0.346 176.082 176.094 -0.597 0.000 1.047 33 V CA -0.300 61.772 62.300 -0.380 0.000 0.955 33 V CB 1.135 32.675 31.823 -0.472 0.000 0.988 33 V HN 0.820 nan 8.190 nan 0.000 0.471 34 E N 4.277 124.233 120.200 -0.407 0.000 1.856 34 E HA 0.124 4.473 4.350 -0.001 0.000 0.263 34 E C -0.192 176.322 176.600 -0.143 0.000 1.137 34 E CA -0.234 55.985 56.400 -0.301 0.000 1.007 34 E CB 0.200 29.822 29.700 -0.129 0.000 1.117 34 E HN 0.515 nan 8.360 nan 0.000 0.438 35 N N 1.477 120.118 118.700 -0.097 0.000 2.425 35 N HA -0.025 4.714 4.740 -0.001 0.000 0.268 35 N C 0.736 176.294 175.510 0.080 0.000 0.991 35 N CA 0.062 53.120 53.050 0.014 0.000 0.931 35 N CB 1.333 39.873 38.487 0.088 0.000 1.130 35 N HN 0.069 nan 8.380 nan 0.000 0.493 36 Q N 1.866 121.696 119.800 0.049 0.000 2.226 36 Q HA -0.078 4.261 4.340 -0.001 0.000 0.204 36 Q C 0.331 176.323 176.000 -0.012 0.000 0.975 36 Q CA 1.436 57.253 55.803 0.025 0.000 0.866 36 Q CB -0.059 28.685 28.738 0.010 0.000 0.915 36 Q HN 0.673 nan 8.270 nan 0.000 0.440 37 D N -1.984 118.400 120.400 -0.027 0.000 2.367 37 D HA 0.060 4.699 4.640 -0.001 0.000 0.207 37 D C -0.433 175.515 176.300 -0.587 0.000 1.034 37 D CA 0.402 54.240 54.000 -0.270 0.000 0.861 37 D CB 0.430 41.076 40.800 -0.257 0.000 0.943 37 D HN 0.467 nan 8.370 nan 0.000 0.515 38 Y N 0.859 121.267 120.300 0.180 0.000 2.535 38 Y HA 0.251 4.800 4.550 -0.001 0.000 0.351 38 Y C -2.285 173.784 175.900 0.282 0.000 1.050 38 Y CA -2.371 55.880 58.100 0.252 0.000 1.168 38 Y CB 1.150 39.813 38.460 0.339 0.000 1.116 38 Y HN -0.187 nan 8.280 nan 0.000 0.654 39 P HA 0.095 nan 4.420 nan 0.000 0.265 39 P C 1.036 178.576 177.300 0.401 0.000 1.193 39 P CA 1.451 64.747 63.100 0.328 0.000 0.765 39 P CB 1.206 33.014 31.700 0.179 0.000 0.823 40 G N 2.075 111.184 108.800 0.514 0.000 2.176 40 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 40 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 40 G C -0.085 175.098 174.900 0.473 0.000 0.979 40 G CA -0.385 44.941 45.100 0.376 0.000 0.641 40 G HN 0.531 nan 8.290 nan 0.000 0.530 41 F N 2.674 122.822 119.950 0.330 0.000 2.571 41 F HA 0.515 5.041 4.527 -0.001 0.000 0.384 41 F C 0.755 176.700 175.800 0.242 0.000 1.058 41 F CA -0.917 57.221 58.000 0.229 0.000 1.200 41 F CB -0.074 39.034 39.000 0.178 0.000 1.077 41 F HN 0.212 nan 8.300 nan 0.000 0.558 42 C N 6.368 126.058 119.300 0.651 0.000 2.667 42 C HA 0.748 5.207 4.460 -0.001 0.000 0.323 42 C C -0.109 175.168 174.990 0.479 0.000 1.214 42 C CA -0.963 58.332 59.018 0.462 0.000 1.721 42 C CB 2.151 30.075 27.740 0.306 0.000 2.275 42 C HN 0.802 nan 8.230 nan 0.000 0.491 43 R N 0.619 121.320 120.500 0.335 0.000 2.621 43 R HA 0.657 4.996 4.340 -0.001 0.000 0.292 43 R C -1.681 174.754 176.300 0.226 0.000 0.969 43 R CA -0.480 55.800 56.100 0.299 0.000 0.887 43 R CB 1.941 32.394 30.300 0.255 0.000 1.180 43 R HN 0.530 nan 8.270 nan 0.000 0.450 44 V N 5.285 125.340 119.914 0.235 0.000 2.333 44 V HA 0.371 4.491 4.120 -0.001 0.000 0.274 44 V C -0.007 176.235 176.094 0.246 0.000 1.028 44 V CA -0.419 62.010 62.300 0.215 0.000 0.851 44 V CB 0.942 32.861 31.823 0.161 0.000 1.000 44 V HN 0.583 nan 8.190 nan 0.000 0.456 45 I N 5.505 126.196 120.570 0.201 0.000 2.362 45 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 45 I C -0.139 176.107 176.117 0.216 0.000 0.994 45 I CA -0.751 60.654 61.300 0.176 0.000 1.158 45 I CB 1.726 39.755 38.000 0.049 0.000 1.315 45 I HN 0.435 nan 8.210 nan 0.000 0.451 46 L N 7.252 128.635 121.223 0.267 0.000 2.490 46 L HA 0.097 4.436 4.340 -0.001 0.000 0.274 46 L C 1.315 178.369 176.870 0.307 0.000 1.201 46 L CA 0.643 55.630 54.840 0.246 0.000 0.869 46 L CB 0.185 42.350 42.059 0.176 0.000 1.123 46 L HN 0.534 nan 8.230 nan 0.000 0.484 47 N N 3.120 121.943 118.700 0.204 0.000 2.106 47 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 47 N C 0.196 175.830 175.510 0.206 0.000 1.029 47 N CA 1.058 54.225 53.050 0.196 0.000 0.848 47 N CB -0.182 38.379 38.487 0.123 0.000 1.007 47 N HN 0.653 nan 8.380 nan 0.000 0.423 48 R N 0.138 120.696 120.500 0.096 0.000 2.543 48 R HA 0.248 4.588 4.340 -0.001 0.000 0.268 48 R C -0.520 175.637 176.300 -0.238 0.000 1.067 48 R CA -0.534 55.584 56.100 0.030 0.000 1.142 48 R CB 0.285 30.605 30.300 0.034 0.000 1.110 48 R HN 0.070 nan 8.270 nan 0.000 0.549 49 H N 0.831 119.716 119.070 -0.308 0.000 2.846 49 H HA 0.342 4.897 4.556 -0.001 0.000 0.278 49 H C -1.231 173.908 175.328 -0.314 0.000 1.117 49 H CA -0.130 55.595 56.048 -0.538 0.000 1.406 49 H CB 0.496 30.125 29.762 -0.222 0.000 1.445 49 H HN 0.317 nan 8.280 nan 0.000 0.469 50 V N 6.099 125.699 119.914 -0.523 0.000 2.760 50 V HA 0.112 4.231 4.120 -0.001 0.000 0.309 50 V C 0.935 176.852 176.094 -0.295 0.000 1.077 50 V CA -0.954 61.193 62.300 -0.256 0.000 0.910 50 V CB 1.967 33.705 31.823 -0.141 0.000 1.008 50 V HN 0.779 nan 8.190 nan 0.000 0.424 51 K N 1.734 122.031 120.400 -0.172 0.000 2.044 51 K HA 0.101 4.420 4.320 -0.001 0.000 0.204 51 K C 0.569 177.102 176.600 -0.112 0.000 1.049 51 K CA 1.018 57.222 56.287 -0.139 0.000 0.945 51 K CB 0.383 32.843 32.500 -0.066 0.000 0.724 51 K HN 0.735 nan 8.250 nan 0.000 0.440 55 D N 1.906 122.307 120.400 0.002 0.000 2.317 55 D HA 0.266 4.905 4.640 -0.001 0.000 0.211 55 D C 0.630 176.933 176.300 0.005 0.000 0.966 55 D CA 0.462 54.461 54.000 -0.002 0.000 0.876 55 D CB 0.103 40.894 40.800 -0.015 0.000 0.927 55 D HN 0.502 nan 8.370 nan 0.000 0.519 56 L N 0.835 122.067 121.223 0.015 0.000 2.399 56 L HA 0.308 4.648 4.340 -0.001 0.000 0.266 56 L C 0.922 177.807 176.870 0.024 0.000 1.114 56 L CA -0.704 54.149 54.840 0.022 0.000 0.804 56 L CB 1.112 43.194 42.059 0.039 0.000 1.146 56 L HN -0.320 nan 8.230 nan 0.000 0.451 57 R N 1.905 122.419 120.500 0.022 0.000 2.643 57 R HA 0.073 4.412 4.340 -0.001 0.000 0.270 57 R C -1.559 174.759 176.300 0.031 0.000 1.061 57 R CA -1.379 54.735 56.100 0.022 0.000 1.107 57 R CB 0.153 30.464 30.300 0.018 0.000 0.999 57 R HN 0.354 nan 8.270 nan 0.000 0.460 58 P HA -0.273 nan 4.420 nan 0.000 0.217 58 P C 0.793 178.119 177.300 0.042 0.000 1.151 58 P CA 1.831 64.952 63.100 0.035 0.000 0.849 58 P CB 0.129 31.846 31.700 0.029 0.000 0.787 59 A N -0.466 122.378 122.820 0.040 0.000 1.969 59 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 59 A C 2.107 179.734 177.584 0.071 0.000 1.169 59 A CA 1.490 53.558 52.037 0.051 0.000 0.635 59 A CB -0.955 18.067 19.000 0.038 0.000 0.810 59 A HN 0.211 nan 8.150 nan 0.000 0.445 60 E N -0.509 119.725 120.200 0.057 0.000 2.072 60 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 60 E C 2.292 178.953 176.600 0.101 0.000 0.982 60 E CA 0.703 57.144 56.400 0.070 0.000 0.803 60 E CB -0.146 29.580 29.700 0.043 0.000 0.755 60 E HN 0.517 nan 8.360 nan 0.000 0.453 61 R N 0.963 121.508 120.500 0.075 0.000 2.094 61 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 61 R C 1.943 178.268 176.300 0.041 0.000 1.137 61 R CA 1.856 57.996 56.100 0.066 0.000 0.943 61 R CB -0.179 30.155 30.300 0.058 0.000 0.850 61 R HN 0.140 nan 8.270 nan 0.000 0.433 62 D N -0.745 119.685 120.400 0.050 0.000 2.104 62 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 62 D C 1.839 178.155 176.300 0.026 0.000 0.994 62 D CA 1.188 55.209 54.000 0.034 0.000 0.830 62 D CB -0.601 40.230 40.800 0.051 0.000 0.959 62 D HN 0.332 nan 8.370 nan 0.000 0.452 63 H N 0.643 119.710 119.070 -0.005 0.000 2.319 63 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 63 H C 1.152 176.459 175.328 -0.035 0.000 1.092 63 H CA 0.581 56.629 56.048 0.000 0.000 1.302 63 H CB -0.584 29.200 29.762 0.037 0.000 1.373 63 H HN 0.084 nan 8.280 nan 0.000 0.497 67 V N 0.178 119.841 119.914 -0.418 0.000 2.358 67 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 67 V C 2.309 178.191 176.094 -0.354 0.000 1.047 67 V CA 1.947 64.000 62.300 -0.412 0.000 1.035 67 V CB -0.105 31.522 31.823 -0.328 0.000 0.658 67 V HN 0.222 nan 8.190 nan 0.000 0.452 68 V N -0.353 119.281 119.914 -0.467 0.000 2.287 68 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 68 V C 2.248 178.117 176.094 -0.374 0.000 1.053 68 V CA 2.155 64.146 62.300 -0.514 0.000 1.027 68 V CB -0.766 30.491 31.823 -0.943 0.000 0.646 68 V HN 0.458 nan 8.190 nan 0.000 0.447 69 F N 0.711 120.520 119.950 -0.236 0.000 2.259 69 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 69 F C 2.367 178.070 175.800 -0.161 0.000 1.088 69 F CA 0.674 58.564 58.000 -0.184 0.000 1.358 69 F CB -1.326 37.569 39.000 -0.174 0.000 1.040 69 F HN 0.103 nan 8.300 nan 0.000 0.505 70 A N -0.164 122.625 122.820 -0.050 0.000 1.930 70 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 70 A C 2.362 179.885 177.584 -0.103 0.000 1.175 70 A CA 1.651 53.621 52.037 -0.111 0.000 0.627 70 A CB -1.055 17.806 19.000 -0.231 0.000 0.815 70 A HN 0.173 nan 8.150 nan 0.000 0.443 71 V N -0.088 119.761 119.914 -0.108 0.000 2.379 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 71 V C 2.444 178.533 176.094 -0.008 0.000 1.044 71 V CA 2.029 64.296 62.300 -0.055 0.000 1.036 71 V CB -0.664 31.138 31.823 -0.035 0.000 0.664 71 V HN 0.785 nan 8.190 nan 0.000 0.453 72 E N 0.637 120.840 120.200 0.005 0.000 2.049 72 E HA -0.303 4.046 4.350 -0.001 0.000 0.198 72 E C 2.153 178.759 176.600 0.009 0.000 1.007 72 E CA 2.058 58.475 56.400 0.028 0.000 0.809 72 E CB -0.142 29.603 29.700 0.076 0.000 0.749 72 E HN 0.706 nan 8.360 nan 0.000 0.450 73 E N -0.022 120.178 120.200 0.001 0.000 2.085 73 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 73 E C 2.067 178.658 176.600 -0.015 0.000 0.994 73 E CA 0.979 57.370 56.400 -0.015 0.000 0.801 73 E CB -0.191 29.494 29.700 -0.026 0.000 0.743 73 E HN 0.411 nan 8.360 nan 0.000 0.453 74 A N 0.881 123.691 122.820 -0.017 0.000 1.902 74 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 74 A C 2.509 180.099 177.584 0.011 0.000 1.181 74 A CA 1.193 53.225 52.037 -0.008 0.000 0.623 74 A CB -0.639 18.352 19.000 -0.015 0.000 0.818 74 A HN 0.119 nan 8.150 nan 0.000 0.443 75 V N 0.038 119.965 119.914 0.021 0.000 2.343 75 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 75 V C 2.634 178.742 176.094 0.022 0.000 1.051 75 V CA 2.215 64.538 62.300 0.038 0.000 1.036 75 V CB -0.844 31.009 31.823 0.051 0.000 0.654 75 V HN 0.521 nan 8.190 nan 0.000 0.451 76 R N -0.095 120.405 120.500 0.000 0.000 2.080 76 R HA -0.247 4.093 4.340 -0.001 0.000 0.236 76 R C 2.420 178.720 176.300 -0.000 0.000 1.137 76 R CA 2.103 58.194 56.100 -0.015 0.000 0.943 76 R CB -0.394 29.891 30.300 -0.025 0.000 0.846 76 R HN 0.667 nan 8.270 nan 0.000 0.431 77 E N 0.569 120.770 120.200 0.002 0.000 2.051 77 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 77 E C 0.365 176.977 176.600 0.020 0.000 0.991 77 E CA 0.881 57.285 56.400 0.007 0.000 0.799 77 E CB 0.205 29.906 29.700 0.000 0.000 0.748 77 E HN -0.004 nan 8.360 nan 0.000 0.449 81 P HA 0.219 nan 4.420 nan 0.000 0.278 81 P C -0.272 176.739 177.300 -0.481 0.000 1.258 81 P CA -0.268 62.376 63.100 -0.760 0.000 0.811 81 P CB 1.192 32.476 31.700 -0.694 0.000 1.063 82 D N -0.509 119.529 120.400 -0.602 0.000 2.183 82 D HA -0.031 4.608 4.640 -0.001 0.000 0.203 82 D C 0.603 176.781 176.300 -0.203 0.000 0.969 82 D CA 1.739 55.556 54.000 -0.305 0.000 0.842 82 D CB 0.262 40.864 40.800 -0.331 0.000 0.957 82 D HN 0.278 nan 8.370 nan 0.000 0.484 83 K N -0.264 120.010 120.400 -0.211 0.000 2.551 83 K HA 0.324 4.643 4.320 -0.001 0.000 0.269 83 K C -1.773 174.769 176.600 -0.098 0.000 0.949 83 K CA -0.540 55.706 56.287 -0.069 0.000 0.849 83 K CB 1.832 34.389 32.500 0.095 0.000 1.411 83 K HN -0.309 nan 8.250 nan 0.000 0.432 84 I N 3.232 123.765 120.570 -0.061 0.000 2.353 84 I HA 0.326 4.495 4.170 -0.001 0.000 0.293 84 I C -0.458 175.640 176.117 -0.031 0.000 0.992 84 I CA -0.478 60.789 61.300 -0.055 0.000 1.268 84 I CB 1.275 39.257 38.000 -0.030 0.000 1.387 84 I HN 0.625 nan 8.210 nan 0.000 0.478 85 N N 6.801 125.464 118.700 -0.062 0.000 2.372 85 N HA 0.614 5.353 4.740 -0.001 0.000 0.291 85 N C -1.139 174.392 175.510 0.035 0.000 1.024 85 N CA -0.693 52.339 53.050 -0.029 0.000 0.873 85 N CB 2.404 40.827 38.487 -0.107 0.000 1.206 85 N HN 0.357 nan 8.380 nan 0.000 0.486 86 L N 1.807 123.114 121.223 0.139 0.000 2.346 86 L HA 0.883 5.222 4.340 -0.001 0.000 0.276 86 L C -0.429 176.668 176.870 0.379 0.000 1.006 86 L CA -0.750 54.257 54.840 0.278 0.000 0.817 86 L CB 1.724 43.945 42.059 0.270 0.000 1.272 86 L HN 0.580 nan 8.230 nan 0.000 0.421 87 A N 1.564 124.652 122.820 0.447 0.000 2.566 87 A HA 0.634 4.953 4.320 -0.001 0.000 0.297 87 A C -1.117 176.302 177.584 -0.275 0.000 1.059 87 A CA -0.458 51.679 52.037 0.167 0.000 0.691 87 A CB 2.061 21.192 19.000 0.217 0.000 1.282 87 A HN 0.469 nan 8.150 nan 0.000 0.401 88 S N 2.176 117.386 115.700 -0.816 0.000 2.718 88 S HA 0.613 5.082 4.470 -0.001 0.000 0.294 88 S C 0.206 174.420 174.600 -0.644 0.000 1.157 88 S CA -0.617 56.922 58.200 -1.101 0.000 1.121 88 S CB -0.214 61.914 63.200 -1.785 0.000 1.015 88 S HN 0.602 nan 8.310 nan 0.000 0.479 89 L N 3.911 124.817 121.223 -0.529 0.000 2.738 89 L HA 0.503 4.842 4.340 -0.001 0.000 0.178 89 L C 1.950 178.629 176.870 -0.319 0.000 1.281 89 L CA 0.074 54.675 54.840 -0.398 0.000 0.864 89 L CB -0.934 40.866 42.059 -0.432 0.000 1.224 89 L HN 0.815 nan 8.230 nan 0.000 0.520 90 G N 0.977 109.620 108.800 -0.262 0.000 2.148 90 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 90 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 90 G C 0.136 174.990 174.900 -0.077 0.000 0.981 90 G CA 0.130 45.156 45.100 -0.124 0.000 0.670 90 G HN 0.325 nan 8.290 nan 0.000 0.528 94 P HA 0.152 nan 4.420 nan 0.000 0.226 94 P C -0.593 176.651 177.300 -0.094 0.000 1.783 94 P CA 0.168 63.269 63.100 0.001 0.000 0.980 94 P CB -0.711 30.996 31.700 0.012 0.000 1.967 95 H N -0.009 118.953 119.070 -0.181 0.000 2.924 95 H HA 0.296 4.852 4.556 -0.001 0.000 0.333 95 H C -0.617 174.672 175.328 -0.065 0.000 0.979 95 H CA -0.897 54.959 56.048 -0.319 0.000 1.326 95 H CB 1.369 30.955 29.762 -0.294 0.000 1.600 95 H HN -0.249 nan 8.280 nan 0.000 0.520 96 V N 7.149 127.110 119.914 0.078 0.000 2.583 96 V HA -0.032 4.087 4.120 -0.001 0.000 0.302 96 V C 0.147 176.368 176.094 0.212 0.000 1.033 96 V CA 1.101 63.434 62.300 0.055 0.000 1.194 96 V CB -0.648 31.183 31.823 0.014 0.000 0.879 96 V HN 0.812 nan 8.190 nan 0.000 0.482 97 H N 3.113 122.094 119.070 -0.149 0.000 3.085 97 H HA 0.289 4.845 4.556 -0.001 0.000 0.356 97 H C -2.010 173.107 175.328 -0.351 0.000 1.178 97 H CA -1.328 54.639 56.048 -0.135 0.000 1.214 97 H CB 0.599 30.271 29.762 -0.150 0.000 1.881 97 H HN 0.518 nan 8.280 nan 0.000 0.538 98 W N 3.190 124.412 121.300 -0.131 0.000 2.475 98 W HA 0.343 5.002 4.660 -0.002 0.000 0.317 98 W C 0.019 176.485 176.519 -0.089 0.000 1.046 98 W CA -0.451 56.798 57.345 -0.158 0.000 1.215 98 W CB 1.099 30.510 29.460 -0.082 0.000 1.335 98 W HN 0.471 nan 8.180 nan 0.000 0.471 99 H N 2.680 121.936 119.070 0.310 0.000 2.580 99 H HA 0.370 4.925 4.556 -0.001 0.000 0.322 99 H C -0.499 174.954 175.328 0.207 0.000 1.082 99 H CA -0.359 55.902 56.048 0.355 0.000 1.383 99 H CB 1.384 31.385 29.762 0.399 0.000 1.450 99 H HN 0.057 nan 8.280 nan 0.000 0.505 100 V N 6.473 126.526 119.914 0.232 0.000 2.325 100 V HA 0.247 4.366 4.120 -0.001 0.000 0.280 100 V C 0.188 176.225 176.094 -0.095 0.000 1.016 100 V CA -0.424 61.928 62.300 0.086 0.000 0.818 100 V CB 0.676 32.569 31.823 0.117 0.000 1.019 100 V HN 0.559 nan 8.190 nan 0.000 0.434 101 I N 7.147 127.569 120.570 -0.247 0.000 2.389 101 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 101 I C -2.484 173.507 176.117 -0.211 0.000 0.999 101 I CA -2.207 58.814 61.300 -0.466 0.000 1.129 101 I CB 2.714 40.215 38.000 -0.832 0.000 1.288 101 I HN 0.359 nan 8.210 nan 0.000 0.444 102 P HA 0.256 nan 4.420 nan 0.000 0.282 102 P C -0.979 176.297 177.300 -0.041 0.000 1.274 102 P CA -0.404 62.654 63.100 -0.071 0.000 0.770 102 P CB 0.723 32.459 31.700 0.059 0.000 0.867 103 R N 3.020 123.410 120.500 -0.185 0.000 2.664 103 R HA 0.654 4.993 4.340 -0.001 0.000 0.286 103 R C -0.387 175.676 176.300 -0.395 0.000 0.967 103 R CA -0.699 55.392 56.100 -0.016 0.000 0.933 103 R CB 0.847 31.236 30.300 0.148 0.000 1.146 103 R HN 0.395 nan 8.270 nan 0.000 0.468 104 F N 0.087 120.050 119.950 0.022 0.000 2.576 104 F HA 0.379 4.905 4.527 -0.002 0.000 0.313 104 F C 1.474 177.011 175.800 -0.439 0.000 1.078 104 F CA -0.916 56.974 58.000 -0.182 0.000 0.921 104 F CB 1.850 40.797 39.000 -0.089 0.000 1.232 104 F HN 0.301 nan 8.300 nan 0.000 0.459 105 K N 0.529 120.644 120.400 -0.475 0.000 2.218 105 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 105 K C 0.876 177.375 176.600 -0.169 0.000 1.046 105 K CA 1.423 57.303 56.287 -0.678 0.000 0.933 105 K CB 0.008 32.266 32.500 -0.404 0.000 0.728 105 K HN 0.464 nan 8.250 nan 0.000 0.454 106 R N 1.555 122.033 120.500 -0.035 0.000 2.696 106 R HA 0.032 4.371 4.340 -0.001 0.000 0.355 106 R C -0.689 175.637 176.300 0.043 0.000 1.138 106 R CA -0.292 55.820 56.100 0.021 0.000 1.059 106 R CB 0.192 30.484 30.300 -0.014 0.000 1.380 106 R HN 0.294 nan 8.270 nan 0.000 0.578 107 D N -0.564 119.913 120.400 0.128 0.000 2.384 107 D HA -0.046 4.593 4.640 -0.001 0.000 0.244 107 D C 1.029 177.375 176.300 0.077 0.000 1.251 107 D CA -0.545 53.519 54.000 0.107 0.000 0.961 107 D CB 0.755 41.712 40.800 0.261 0.000 1.116 107 D HN -0.167 nan 8.370 nan 0.000 0.484 108 R N -0.654 119.817 120.500 -0.049 0.000 2.119 108 R HA -0.261 4.078 4.340 -0.001 0.000 0.246 108 R C 1.032 177.233 176.300 -0.165 0.000 1.146 108 R CA 1.838 57.842 56.100 -0.160 0.000 0.962 108 R CB -0.249 29.870 30.300 -0.302 0.000 0.863 108 R HN 0.658 nan 8.270 nan 0.000 0.442 109 H N -2.878 116.306 119.070 0.191 0.000 2.874 109 H HA 0.134 4.689 4.556 -0.001 0.000 0.264 109 H C -0.466 174.935 175.328 0.121 0.000 1.007 109 H CA -0.483 55.647 56.048 0.136 0.000 1.207 109 H CB 0.318 30.142 29.762 0.104 0.000 1.487 109 H HN 0.020 nan 8.280 nan 0.000 0.505 110 F N 4.548 124.597 119.950 0.165 0.000 2.607 110 F HA 0.079 4.606 4.527 -0.000 0.000 0.374 110 F C -1.412 174.431 175.800 0.072 0.000 1.104 110 F CA -2.132 55.932 58.000 0.107 0.000 1.296 110 F CB 1.048 40.110 39.000 0.103 0.000 1.085 110 F HN 0.030 nan 8.300 nan 0.000 0.584 111 P HA 0.022 nan 4.420 nan 0.000 0.256 111 P C -0.674 176.347 177.300 -0.465 0.000 1.384 111 P CA 0.094 62.623 63.100 -0.952 0.000 0.879 111 P CB -0.092 31.238 31.700 -0.616 0.000 1.403 112 N N 0.893 119.481 118.700 -0.187 0.000 2.326 112 N HA 0.057 4.796 4.740 -0.001 0.000 0.239 112 N C 0.771 176.194 175.510 -0.145 0.000 1.301 112 N CA 0.149 53.142 53.050 -0.096 0.000 0.909 112 N CB 0.258 38.762 38.487 0.028 0.000 1.156 112 N HN 0.158 nan 8.380 nan 0.000 0.462 113 S N -1.253 114.367 115.700 -0.135 0.000 2.608 113 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 113 S C 1.515 175.827 174.600 -0.481 0.000 1.314 113 S CA -0.531 57.518 58.200 -0.251 0.000 0.992 113 S CB 0.558 63.750 63.200 -0.014 0.000 0.935 113 S HN 0.435 nan 8.310 nan 0.000 0.564 114 V N -2.030 117.309 119.914 -0.959 0.000 3.078 114 V HA 0.055 4.174 4.120 -0.001 0.000 0.265 114 V C 1.068 176.430 176.094 -1.220 0.000 1.122 114 V CA 0.560 62.090 62.300 -1.284 0.000 1.141 114 V CB -1.160 29.826 31.823 -1.395 0.000 0.735 114 V HN 0.880 nan 8.190 nan 0.000 0.498 115 W N 1.102 122.184 121.300 -0.364 0.000 3.290 115 W HA 0.541 5.201 4.660 -0.000 0.000 0.287 115 W C 1.280 177.718 176.519 -0.135 0.000 1.288 115 W CA -0.024 57.192 57.345 -0.215 0.000 1.725 115 W CB -0.598 28.770 29.460 -0.152 0.000 1.103 115 W HN 0.431 nan 8.180 nan 0.000 0.670 116 G N 0.924 109.710 108.800 -0.024 0.000 2.641 116 G HA2 0.238 4.197 3.960 -0.001 0.000 0.239 116 G HA3 0.238 4.197 3.960 -0.001 0.000 0.239 116 G C -0.562 174.440 174.900 0.169 0.000 1.402 116 G CA -0.653 44.492 45.100 0.075 0.000 1.046 116 G HN -0.078 nan 8.290 nan 0.000 0.565 117 E N 0.135 120.431 120.200 0.159 0.000 2.360 117 E HA 0.231 4.580 4.350 -0.001 0.000 0.269 117 E C -0.123 176.607 176.600 0.217 0.000 1.022 117 E CA 0.128 56.625 56.400 0.161 0.000 0.887 117 E CB 0.672 30.424 29.700 0.087 0.000 0.990 117 E HN 0.185 nan 8.360 nan 0.000 0.426 118 T N 3.775 118.398 114.554 0.115 0.000 2.928 118 T HA 0.019 4.368 4.350 -0.001 0.000 0.305 118 T C 1.017 175.689 174.700 -0.046 0.000 1.035 118 T CA -0.081 61.956 62.100 -0.106 0.000 1.145 118 T CB 0.576 69.370 68.868 -0.124 0.000 0.963 118 T HN 0.308 nan 8.240 nan 0.000 0.545 119 K N 2.076 122.437 120.400 -0.066 0.000 2.350 119 K HA 0.158 4.478 4.320 -0.001 0.000 0.196 119 K C 0.891 177.480 176.600 -0.018 0.000 1.084 119 K CA 0.542 56.825 56.287 -0.007 0.000 0.967 119 K CB 0.586 33.110 32.500 0.041 0.000 0.950 119 K HN 0.724 nan 8.250 nan 0.000 0.512 120 R N 0.107 120.579 120.500 -0.047 0.000 2.716 120 R HA 0.402 4.741 4.340 -0.001 0.000 0.271 120 R C -1.267 174.995 176.300 -0.063 0.000 1.028 120 R CA -0.782 55.295 56.100 -0.038 0.000 0.883 120 R CB 0.983 31.274 30.300 -0.014 0.000 1.250 120 R HN -0.307 nan 8.270 nan 0.000 0.465 121 E N 0.649 120.819 120.200 -0.050 0.000 2.383 121 E HA 0.314 4.664 4.350 -0.001 0.000 0.264 121 E C -0.966 175.594 176.600 -0.067 0.000 1.050 121 E CA 0.453 56.819 56.400 -0.057 0.000 0.896 121 E CB 1.246 30.921 29.700 -0.043 0.000 0.982 121 E HN 0.469 nan 8.360 nan 0.000 0.424 122 S N 0.644 116.294 115.700 -0.082 0.000 2.556 122 S HA 0.793 5.262 4.470 -0.001 0.000 0.271 122 S C -1.617 172.925 174.600 -0.096 0.000 1.135 122 S CA -0.365 57.776 58.200 -0.098 0.000 0.858 122 S CB 1.160 64.282 63.200 -0.130 0.000 1.114 122 S HN 0.574 nan 8.310 nan 0.000 0.468 123 L N 3.173 124.336 121.223 -0.100 0.000 2.448 123 L HA 0.667 5.007 4.340 -0.001 0.000 0.257 123 L C -2.575 174.234 176.870 -0.103 0.000 1.504 123 L CA -1.250 53.537 54.840 -0.088 0.000 0.852 123 L CB -0.052 41.968 42.059 -0.065 0.000 1.051 123 L HN 0.622 nan 8.230 nan 0.000 0.518 124 P HA 0.608 nan 4.420 nan 0.000 0.284 124 P C -0.114 177.136 177.300 -0.082 0.000 1.253 124 P CA 0.138 63.156 63.100 -0.136 0.000 0.800 124 P CB 1.152 32.749 31.700 -0.172 0.000 0.961 125 Q N 1.837 121.593 119.800 -0.074 0.000 2.286 125 Q HA 0.507 4.846 4.340 -0.001 0.000 0.267 125 Q C 0.590 176.585 176.000 -0.008 0.000 1.028 125 Q CA -0.121 55.660 55.803 -0.038 0.000 0.901 125 Q CB -0.230 28.485 28.738 -0.038 0.000 1.183 125 Q HN 0.810 nan 8.270 nan 0.000 0.392 126 A N 2.751 125.580 122.820 0.015 0.000 2.547 126 A HA 0.423 4.742 4.320 -0.001 0.000 0.233 126 A C 0.441 178.062 177.584 0.060 0.000 1.067 126 A CA -0.332 51.740 52.037 0.058 0.000 0.763 126 A CB 0.116 19.152 19.000 0.060 0.000 1.007 126 A HN 0.956 nan 8.150 nan 0.000 0.506 127 L N 2.282 123.563 121.223 0.097 0.000 2.485 127 L HA 0.073 4.412 4.340 -0.001 0.000 0.275 127 L C 0.536 177.422 176.870 0.027 0.000 1.207 127 L CA -0.057 54.804 54.840 0.036 0.000 0.855 127 L CB 0.205 42.231 42.059 -0.054 0.000 1.114 127 L HN 0.896 nan 8.230 nan 0.000 0.485 128 D N 2.154 122.557 120.400 0.006 0.000 2.387 128 D HA 0.176 4.816 4.640 -0.001 0.000 0.255 128 D C 0.746 177.046 176.300 0.000 0.000 1.081 128 D CA -0.146 53.859 54.000 0.008 0.000 0.994 128 D CB 1.023 41.826 40.800 0.005 0.000 1.127 128 D HN 0.511 nan 8.370 nan 0.000 0.513 129 Q N 0.770 120.575 119.800 0.008 0.000 2.152 129 Q HA -0.103 4.237 4.340 -0.001 0.000 0.206 129 Q C 2.151 178.152 176.000 0.002 0.000 0.985 129 Q CA 2.460 58.268 55.803 0.008 0.000 0.863 129 Q CB -1.667 27.079 28.738 0.014 0.000 0.904 129 Q HN 0.792 nan 8.270 nan 0.000 0.422 130 G N 0.067 108.868 108.800 0.001 0.000 2.446 130 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 130 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 130 G C 2.001 176.898 174.900 -0.005 0.000 1.168 130 G CA 1.452 46.553 45.100 0.001 0.000 0.771 130 G HN 0.611 nan 8.290 nan 0.000 0.551 131 S N 0.292 115.984 115.700 -0.014 0.000 2.371 131 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 131 S C 2.548 177.121 174.600 -0.045 0.000 1.029 131 S CA 1.607 59.793 58.200 -0.024 0.000 0.978 131 S CB -0.463 62.720 63.200 -0.029 0.000 0.833 131 S HN 0.453 nan 8.310 nan 0.000 0.466 132 T N 2.234 116.749 114.554 -0.066 0.000 2.720 132 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 132 T C 2.039 176.728 174.700 -0.018 0.000 1.037 132 T CA 1.801 63.853 62.100 -0.079 0.000 1.144 132 T CB -0.806 68.025 68.868 -0.061 0.000 0.864 132 T HN 0.402 nan 8.240 nan 0.000 0.444 133 T N 2.032 116.585 114.554 -0.001 0.000 2.708 133 T HA -0.038 4.312 4.350 -0.001 0.000 0.266 133 T C 2.446 177.157 174.700 0.018 0.000 1.037 133 T CA 1.228 63.337 62.100 0.016 0.000 1.146 133 T CB -0.632 68.246 68.868 0.016 0.000 0.865 133 T HN 0.452 nan 8.240 nan 0.000 0.435 134 A N 1.095 123.920 122.820 0.009 0.000 1.908 134 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 134 A C 2.325 179.916 177.584 0.012 0.000 1.181 134 A CA 1.266 53.309 52.037 0.010 0.000 0.627 134 A CB -0.895 18.108 19.000 0.006 0.000 0.818 134 A HN 0.473 nan 8.150 nan 0.000 0.445 135 L N -0.734 120.494 121.223 0.007 0.000 2.017 135 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 135 L C 2.650 179.540 176.870 0.034 0.000 1.073 135 L CA 1.813 56.662 54.840 0.015 0.000 0.745 135 L CB -0.418 41.644 42.059 0.006 0.000 0.894 135 L HN 0.378 nan 8.230 nan 0.000 0.432 136 K N -0.060 120.369 120.400 0.049 0.000 2.063 136 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 136 K C 2.138 178.785 176.600 0.077 0.000 1.048 136 K CA 1.306 57.643 56.287 0.084 0.000 0.928 136 K CB -0.103 32.450 32.500 0.089 0.000 0.713 136 K HN 0.285 nan 8.250 nan 0.000 0.442 137 K N 0.390 120.821 120.400 0.052 0.000 2.057 137 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 137 K C 2.259 178.875 176.600 0.026 0.000 1.049 137 K CA 1.250 57.563 56.287 0.044 0.000 0.931 137 K CB -0.141 32.378 32.500 0.031 0.000 0.714 137 K HN 0.124 nan 8.250 nan 0.000 0.440 138 A N 1.439 124.266 122.820 0.012 0.000 1.930 138 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 138 A C 2.132 179.693 177.584 -0.038 0.000 1.175 138 A CA 1.101 53.133 52.037 -0.008 0.000 0.627 138 A CB -0.476 18.520 19.000 -0.006 0.000 0.815 138 A HN 0.151 nan 8.150 nan 0.000 0.443 139 I N -1.015 119.527 120.570 -0.046 0.000 2.202 139 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 139 I C 2.802 178.810 176.117 -0.183 0.000 1.091 139 I CA 1.457 62.671 61.300 -0.143 0.000 1.368 139 I CB -0.288 37.633 38.000 -0.132 0.000 1.058 139 I HN 0.354 nan 8.210 nan 0.000 0.410 140 S N 0.364 116.049 115.700 -0.025 0.000 2.370 140 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 140 S C 2.156 176.777 174.600 0.034 0.000 1.033 140 S CA 1.305 59.554 58.200 0.082 0.000 1.011 140 S CB -0.262 63.038 63.200 0.167 0.000 0.852 140 S HN 0.224 nan 8.310 nan 0.000 0.457 141 V N 1.711 121.630 119.914 0.007 0.000 2.324 141 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 141 V C 2.530 178.611 176.094 -0.022 0.000 1.060 141 V CA 2.144 64.445 62.300 0.001 0.000 1.042 141 V CB -0.590 31.230 31.823 -0.005 0.000 0.650 141 V HN 0.465 nan 8.190 nan 0.000 0.450 142 R N -1.188 119.272 120.500 -0.067 0.000 2.210 142 R HA 0.190 4.530 4.340 -0.001 0.000 0.203 142 R C 1.922 178.151 176.300 -0.118 0.000 1.010 142 R CA 0.692 56.738 56.100 -0.091 0.000 1.008 142 R CB 0.036 30.266 30.300 -0.116 0.000 0.923 142 R HN 0.417 nan 8.270 nan 0.000 0.469 143 L N -0.460 120.668 121.223 -0.157 0.000 2.577 143 L HA 0.177 4.517 4.340 -0.001 0.000 0.225 143 L C 0.124 177.043 176.870 0.083 0.000 1.053 143 L CA 0.111 54.852 54.840 -0.166 0.000 0.866 143 L CB 0.159 41.844 42.059 -0.624 0.000 1.132 143 L HN 0.030 nan 8.230 nan 0.000 0.486 144 D N 0.000 120.488 120.400 0.147 0.000 6.856 144 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 144 D CA 0.000 54.110 54.000 0.183 0.000 0.868 144 D CB 0.000 40.940 40.800 0.232 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683