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 1vjl_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRKAWVKTL ALDRVSNTPV VILGIEGTNR VLPIWIGACE GHALALAXEK DATA SEQUENCE XEFPRPLTHD LLLSVLESLE ARVDKVIIHS LKDNTFYATL VIRDLTXXXX DATA SEQUENCE XXXXAALIDI DSRPSDAIIL AVKTGAPIFV SDNLVEKHSI ELEVNERDLI DATA SEQUENCE N 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.346 175.328 0.029 0.000 0.993 0 H CA 0.000 56.050 56.048 0.003 0.000 1.023 0 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 3 K N 1.377 121.916 120.400 0.231 0.000 2.326 3 K HA 0.557 4.839 4.320 -0.064 0.000 0.275 3 K C -0.546 176.054 176.600 -0.000 0.000 1.018 3 K CA 0.090 56.327 56.287 -0.083 0.000 0.962 3 K CB 0.875 33.319 32.500 -0.093 0.000 0.953 3 K HN 0.698 nan 8.250 nan 0.000 0.475 4 A N 3.559 126.331 122.820 -0.080 0.000 2.485 4 A HA 0.741 5.023 4.320 -0.064 0.000 0.292 4 A C -1.956 175.701 177.584 0.122 0.000 1.147 4 A CA -0.841 51.210 52.037 0.024 0.000 0.750 4 A CB 0.680 19.617 19.000 -0.104 0.000 1.331 4 A HN 0.916 nan 8.150 nan 0.000 0.419 5 W N -0.585 120.637 121.300 -0.129 0.000 3.118 5 W HA 0.620 5.242 4.660 -0.063 0.000 0.328 5 W C -1.767 174.688 176.519 -0.108 0.000 1.239 5 W CA -1.131 56.142 57.345 -0.119 0.000 1.176 5 W CB 0.709 30.108 29.460 -0.101 0.000 1.433 5 W HN 0.463 nan 8.180 nan 0.000 0.562 6 V N 3.720 123.562 119.914 -0.120 0.000 2.415 6 V HA 0.025 4.107 4.120 -0.064 0.000 0.267 6 V C 1.204 177.151 176.094 -0.244 0.000 1.042 6 V CA -0.014 62.146 62.300 -0.233 0.000 1.000 6 V CB 0.625 32.385 31.823 -0.105 0.000 1.015 6 V HN 0.865 nan 8.190 nan 0.000 0.478 7 K N 2.971 123.078 120.400 -0.489 0.000 2.044 7 K HA 0.033 4.315 4.320 -0.064 0.000 0.204 7 K C 0.835 177.378 176.600 -0.094 0.000 1.049 7 K CA 1.124 57.254 56.287 -0.262 0.000 0.945 7 K CB 0.269 32.529 32.500 -0.400 0.000 0.724 7 K HN 0.728 nan 8.250 nan 0.000 0.440 8 T N -0.605 113.857 114.554 -0.152 0.000 2.886 8 T HA 0.405 4.717 4.350 -0.064 0.000 0.330 8 T C -2.367 172.253 174.700 -0.133 0.000 1.488 8 T CA -0.834 61.202 62.100 -0.106 0.000 1.054 8 T CB 1.053 69.866 68.868 -0.091 0.000 1.348 8 T HN 0.047 nan 8.240 nan 0.000 0.489 9 L N 3.794 124.957 121.223 -0.101 0.000 2.349 9 L HA 0.987 5.289 4.340 -0.064 0.000 0.278 9 L C -0.724 176.099 176.870 -0.079 0.000 0.996 9 L CA -0.046 54.730 54.840 -0.105 0.000 0.825 9 L CB 1.014 43.023 42.059 -0.084 0.000 1.243 9 L HN 0.921 nan 8.230 nan 0.000 0.412 10 A N 4.671 127.437 122.820 -0.090 0.000 2.594 10 A HA 0.732 5.013 4.320 -0.064 0.000 0.291 10 A C -1.560 176.000 177.584 -0.040 0.000 1.105 10 A CA -0.767 51.237 52.037 -0.054 0.000 0.694 10 A CB 1.196 20.165 19.000 -0.052 0.000 1.291 10 A HN 0.676 nan 8.150 nan 0.000 0.410 11 L N 1.952 123.173 121.223 -0.004 0.000 2.313 11 L HA 0.192 4.494 4.340 -0.064 0.000 0.282 11 L C 0.321 177.215 176.870 0.040 0.000 1.092 11 L CA -0.545 54.311 54.840 0.026 0.000 0.831 11 L CB 0.529 42.609 42.059 0.034 0.000 1.159 11 L HN 0.755 nan 8.230 nan 0.000 0.442 12 D N 3.363 123.814 120.400 0.085 0.000 2.570 12 D HA -0.115 4.487 4.640 -0.064 0.000 0.243 12 D C 0.778 177.137 176.300 0.097 0.000 1.171 12 D CA 0.174 54.258 54.000 0.140 0.000 0.879 12 D CB 0.765 41.741 40.800 0.294 0.000 1.143 12 D HN 0.416 nan 8.370 nan 0.000 0.511 13 R N 2.547 123.092 120.500 0.075 0.000 2.362 13 R HA 0.019 4.321 4.340 -0.064 0.000 0.204 13 R C 0.957 177.288 176.300 0.051 0.000 1.088 13 R CA 0.045 56.177 56.100 0.052 0.000 1.121 13 R CB 0.188 30.512 30.300 0.040 0.000 0.954 13 R HN 0.281 nan 8.270 nan 0.000 0.478 14 V N -2.299 117.652 119.914 0.063 0.000 3.177 14 V HA -0.043 4.039 4.120 -0.064 0.000 0.219 14 V C 1.607 177.725 176.094 0.040 0.000 1.344 14 V CA 1.032 63.358 62.300 0.044 0.000 1.324 14 V CB 0.601 32.447 31.823 0.038 0.000 1.165 14 V HN 0.360 nan 8.190 nan 0.000 0.510 15 S N -0.036 115.697 115.700 0.054 0.000 2.561 15 S HA -0.027 4.405 4.470 -0.064 0.000 0.225 15 S C 0.776 175.412 174.600 0.060 0.000 0.977 15 S CA 0.834 59.062 58.200 0.047 0.000 0.926 15 S CB -0.826 62.399 63.200 0.043 0.000 0.769 15 S HN 0.644 nan 8.310 nan 0.000 0.533 16 N N 1.629 120.370 118.700 0.069 0.000 2.716 16 N HA -0.151 4.551 4.740 -0.064 0.000 0.250 16 N C -0.330 175.220 175.510 0.067 0.000 1.033 16 N CA 1.181 54.266 53.050 0.059 0.000 0.727 16 N CB -1.485 37.025 38.487 0.038 0.000 0.950 16 N HN 0.865 nan 8.380 nan 0.000 0.541 17 T N -4.054 110.563 114.554 0.104 0.000 2.907 17 T HA 0.660 4.972 4.350 -0.064 0.000 0.292 17 T C -3.079 171.702 174.700 0.135 0.000 1.043 17 T CA -2.162 60.008 62.100 0.117 0.000 1.003 17 T CB 2.853 71.804 68.868 0.139 0.000 1.084 17 T HN -0.286 nan 8.240 nan 0.000 0.483 18 P HA 0.364 nan 4.420 nan 0.000 0.268 18 P C -0.900 176.367 177.300 -0.056 0.000 1.204 18 P CA -0.432 62.680 63.100 0.020 0.000 0.768 18 P CB 0.782 32.493 31.700 0.018 0.000 0.842 19 V N 4.835 124.617 119.914 -0.220 0.000 2.638 19 V HA 0.377 4.459 4.120 -0.064 0.000 0.306 19 V C -0.947 174.920 176.094 -0.377 0.000 1.052 19 V CA -0.914 61.072 62.300 -0.523 0.000 0.885 19 V CB 2.359 33.569 31.823 -1.021 0.000 0.999 19 V HN 0.131 nan 8.190 nan 0.000 0.424 20 V N 7.867 127.558 119.914 -0.371 0.000 2.364 20 V HA 0.453 4.535 4.120 -0.064 0.000 0.272 20 V C 0.050 175.931 176.094 -0.355 0.000 1.036 20 V CA -0.560 61.564 62.300 -0.293 0.000 0.880 20 V CB 1.174 32.850 31.823 -0.245 0.000 0.991 20 V HN 0.649 nan 8.190 nan 0.000 0.460 21 I N 6.445 126.824 120.570 -0.319 0.000 2.301 21 I HA 0.331 4.463 4.170 -0.064 0.000 0.292 21 I C 0.046 175.936 176.117 -0.378 0.000 1.046 21 I CA -0.174 60.928 61.300 -0.330 0.000 1.282 21 I CB 0.913 38.749 38.000 -0.273 0.000 1.409 21 I HN 0.412 nan 8.210 nan 0.000 0.484 22 L N 5.599 126.581 121.223 -0.403 0.000 2.292 22 L HA 0.526 4.828 4.340 -0.064 0.000 0.284 22 L C 0.900 177.398 176.870 -0.620 0.000 1.065 22 L CA -0.474 54.068 54.840 -0.498 0.000 0.806 22 L CB 1.491 43.321 42.059 -0.380 0.000 1.175 22 L HN 0.652 nan 8.230 nan 0.000 0.431 23 G N 3.887 112.013 108.800 -1.124 0.000 2.377 23 G HA2 0.505 4.427 3.960 -0.064 0.000 0.299 23 G HA3 0.505 4.427 3.960 -0.064 0.000 0.299 23 G C -0.368 174.084 174.900 -0.747 0.000 1.150 23 G CA -0.522 43.783 45.100 -1.325 0.000 0.847 23 G HN 0.336 nan 8.290 nan 0.000 0.501 24 I N 1.896 122.331 120.570 -0.225 0.000 2.306 24 I HA 0.188 4.320 4.170 -0.064 0.000 0.288 24 I C 0.638 176.918 176.117 0.272 0.000 1.036 24 I CA -0.758 60.566 61.300 0.039 0.000 1.221 24 I CB 0.694 38.706 38.000 0.019 0.000 1.385 24 I HN 0.556 nan 8.210 nan 0.000 0.472 25 E N 3.915 124.349 120.200 0.390 0.000 2.437 25 E HA 0.243 4.555 4.350 -0.064 0.000 0.263 25 E C 1.093 177.789 176.600 0.159 0.000 1.030 25 E CA 0.743 57.324 56.400 0.302 0.000 0.934 25 E CB 0.476 30.274 29.700 0.162 0.000 0.943 25 E HN 0.887 nan 8.360 nan 0.000 0.444 26 G N 2.028 110.894 108.800 0.109 0.000 2.159 26 G HA2 -0.285 3.636 3.960 -0.064 0.000 0.256 26 G HA3 -0.285 3.636 3.960 -0.064 0.000 0.256 26 G C 0.309 175.256 174.900 0.079 0.000 0.977 26 G CA 0.604 45.748 45.100 0.074 0.000 0.652 26 G HN 0.759 nan 8.290 nan 0.000 0.531 27 T N -3.583 111.035 114.554 0.106 0.000 2.812 27 T HA 0.615 4.927 4.350 -0.064 0.000 0.294 27 T C 0.142 174.902 174.700 0.101 0.000 1.159 27 T CA -0.180 61.972 62.100 0.087 0.000 1.008 27 T CB 1.544 70.456 68.868 0.074 0.000 1.289 27 T HN -0.084 nan 8.240 nan 0.000 0.514 28 N N 0.371 119.113 118.700 0.070 0.000 2.295 28 N HA 0.220 4.922 4.740 -0.064 0.000 0.221 28 N C -0.094 175.439 175.510 0.039 0.000 1.129 28 N CA -0.131 52.957 53.050 0.063 0.000 0.836 28 N CB 0.081 38.596 38.487 0.048 0.000 1.040 28 N HN 0.394 nan 8.380 nan 0.000 0.494 29 R N 0.211 120.729 120.500 0.031 0.000 2.598 29 R HA 0.577 4.879 4.340 -0.064 0.000 0.279 29 R C -0.113 176.156 176.300 -0.052 0.000 0.984 29 R CA -0.761 55.340 56.100 0.001 0.000 0.999 29 R CB 2.037 32.345 30.300 0.013 0.000 1.114 29 R HN -0.093 nan 8.270 nan 0.000 0.493 30 V N -0.207 119.664 119.914 -0.072 0.000 3.007 30 V HA 0.600 4.682 4.120 -0.064 0.000 0.311 30 V C -1.410 174.616 176.094 -0.112 0.000 1.120 30 V CA -1.131 61.080 62.300 -0.147 0.000 0.980 30 V CB 2.055 33.772 31.823 -0.177 0.000 1.033 30 V HN 0.533 nan 8.190 nan 0.000 0.429 31 L N 5.524 126.643 121.223 -0.173 0.000 2.318 31 L HA 0.753 5.055 4.340 -0.064 0.000 0.277 31 L C -2.579 174.148 176.870 -0.238 0.000 1.008 31 L CA -1.984 52.765 54.840 -0.153 0.000 0.846 31 L CB 1.777 43.722 42.059 -0.190 0.000 1.220 31 L HN 0.656 nan 8.230 nan 0.000 0.423 32 P HA 0.310 nan 4.420 nan 0.000 0.281 32 P C -0.913 176.180 177.300 -0.345 0.000 1.252 32 P CA 0.051 62.923 63.100 -0.380 0.000 0.778 32 P CB 1.059 32.491 31.700 -0.448 0.000 0.895 33 I N 3.361 123.673 120.570 -0.431 0.000 2.447 33 I HA 0.327 4.459 4.170 -0.064 0.000 0.287 33 I C 0.189 176.193 176.117 -0.188 0.000 1.023 33 I CA -0.692 60.505 61.300 -0.173 0.000 1.083 33 I CB 1.695 39.532 38.000 -0.270 0.000 1.245 33 I HN 0.199 nan 8.210 nan 0.000 0.434 34 W N 7.689 129.021 121.300 0.054 0.000 2.287 34 W HA 0.530 5.148 4.660 -0.071 0.000 0.313 34 W C -0.000 176.531 176.519 0.021 0.000 1.267 34 W CA -0.297 57.064 57.345 0.027 0.000 1.201 34 W CB 1.255 30.733 29.460 0.029 0.000 1.196 34 W HN 0.372 nan 8.180 nan 0.000 0.536 35 I N -0.128 120.536 120.570 0.157 0.000 3.239 35 I HA 0.868 5.000 4.170 -0.064 0.000 0.314 35 I C 0.428 176.601 176.117 0.094 0.000 1.126 35 I CA -1.176 60.181 61.300 0.096 0.000 0.973 35 I CB 1.223 39.240 38.000 0.028 0.000 1.252 35 I HN 0.341 nan 8.210 nan 0.000 0.463 36 G N 0.300 109.141 108.800 0.068 0.000 2.599 36 G HA2 0.452 4.374 3.960 -0.064 0.000 0.264 36 G HA3 0.452 4.374 3.960 -0.064 0.000 0.264 36 G C 0.762 175.697 174.900 0.058 0.000 1.200 36 G CA -0.143 44.993 45.100 0.060 0.000 0.896 36 G HN 1.027 nan 8.290 nan 0.000 0.536 37 A N -0.555 122.295 122.820 0.050 0.000 1.858 37 A HA -0.126 4.156 4.320 -0.064 0.000 0.216 37 A C 2.558 180.180 177.584 0.063 0.000 1.190 37 A CA 2.120 54.186 52.037 0.048 0.000 0.617 37 A CB -1.002 18.013 19.000 0.026 0.000 0.827 37 A HN 0.671 nan 8.150 nan 0.000 0.443 38 C N -0.746 118.587 119.300 0.055 0.000 2.413 38 C HA -0.076 4.346 4.460 -0.064 0.000 0.277 38 C C 2.686 177.743 174.990 0.112 0.000 1.265 38 C CA 1.308 60.374 59.018 0.081 0.000 1.752 38 C CB -1.346 26.427 27.740 0.055 0.000 1.998 38 C HN 0.680 nan 8.230 nan 0.000 0.489 39 E N 0.863 121.113 120.200 0.083 0.000 2.106 39 E HA -0.002 4.310 4.350 -0.064 0.000 0.192 39 E C 2.382 179.007 176.600 0.042 0.000 0.984 39 E CA 1.360 57.802 56.400 0.070 0.000 0.806 39 E CB -0.656 29.075 29.700 0.051 0.000 0.750 39 E HN 0.651 nan 8.360 nan 0.000 0.458 40 G N -0.075 108.755 108.800 0.050 0.000 2.418 40 G HA2 -0.346 3.576 3.960 -0.064 0.000 0.217 40 G HA3 -0.346 3.576 3.960 -0.064 0.000 0.217 40 G C 1.508 176.444 174.900 0.060 0.000 1.158 40 G CA 1.253 46.374 45.100 0.034 0.000 0.771 40 G HN 0.352 nan 8.290 nan 0.000 0.545 41 H N 1.169 120.241 119.070 0.004 0.000 2.352 41 H HA 0.090 4.653 4.556 0.012 0.000 0.299 41 H C 2.661 177.997 175.328 0.013 0.000 1.097 41 H CA 1.957 58.012 56.048 0.011 0.000 1.311 41 H CB -0.275 29.495 29.762 0.014 0.000 1.377 41 H HN 0.285 nan 8.280 nan 0.000 0.504 42 A N 0.308 123.121 122.820 -0.012 0.000 1.902 42 A HA -0.105 4.176 4.320 -0.064 0.000 0.217 42 A C 2.376 179.881 177.584 -0.133 0.000 1.181 42 A CA 1.572 53.567 52.037 -0.070 0.000 0.623 42 A CB -0.849 18.173 19.000 0.036 0.000 0.818 42 A HN 0.479 nan 8.150 nan 0.000 0.443 43 L N -0.417 120.738 121.223 -0.113 0.000 2.109 43 L HA 0.050 4.352 4.340 -0.064 0.000 0.207 43 L C 2.630 179.442 176.870 -0.096 0.000 1.086 43 L CA 1.949 56.718 54.840 -0.119 0.000 0.760 43 L CB -0.821 41.177 42.059 -0.101 0.000 0.910 43 L HN 0.331 nan 8.230 nan 0.000 0.437 44 A N -0.182 122.584 122.820 -0.089 0.000 1.865 44 A HA -0.210 4.071 4.320 -0.064 0.000 0.217 44 A C 2.264 179.800 177.584 -0.081 0.000 1.191 44 A CA 2.188 54.180 52.037 -0.075 0.000 0.623 44 A CB -1.030 17.936 19.000 -0.056 0.000 0.826 44 A HN 0.490 nan 8.150 nan 0.000 0.444 45 L N -0.661 120.486 121.223 -0.128 0.000 2.042 45 L HA -0.123 4.179 4.340 -0.064 0.000 0.210 45 L C 2.059 178.925 176.870 -0.007 0.000 1.076 45 L CA 0.588 55.401 54.840 -0.044 0.000 0.749 45 L CB -0.874 41.172 42.059 -0.022 0.000 0.893 45 L HN 0.484 nan 8.230 nan 0.000 0.432 52 F N 1.599 121.550 119.950 0.001 0.000 2.551 52 F HA 0.672 5.158 4.527 -0.069 0.000 0.316 52 F C -1.278 174.527 175.800 0.008 0.000 1.089 52 F CA -2.002 56.002 58.000 0.006 0.000 0.915 52 F CB 2.425 41.431 39.000 0.010 0.000 1.186 52 F HN 0.429 nan 8.300 nan 0.000 0.456 53 P HA -0.029 nan 4.420 nan 0.000 0.218 53 P C -0.148 177.219 177.300 0.111 0.000 1.149 53 P CA 1.114 64.291 63.100 0.129 0.000 0.817 53 P CB 0.264 32.027 31.700 0.105 0.000 0.785 54 R N -0.086 120.488 120.500 0.122 0.000 2.664 54 R HA 0.409 4.711 4.340 -0.064 0.000 0.286 54 R C -2.596 173.734 176.300 0.051 0.000 0.967 54 R CA -2.703 53.433 56.100 0.060 0.000 0.933 54 R CB -0.436 29.876 30.300 0.020 0.000 1.146 54 R HN -0.004 nan 8.270 nan 0.000 0.468 55 P HA 0.138 nan 4.420 nan 0.000 0.271 55 P C -0.041 177.253 177.300 -0.010 0.000 1.226 55 P CA 0.045 63.161 63.100 0.028 0.000 0.765 55 P CB 0.492 32.205 31.700 0.022 0.000 0.835 56 L N 2.149 123.362 121.223 -0.016 0.000 2.490 56 L HA 0.213 4.515 4.340 -0.064 0.000 0.245 56 L C 2.036 178.898 176.870 -0.014 0.000 1.185 56 L CA -0.534 54.281 54.840 -0.041 0.000 0.813 56 L CB -0.587 41.430 42.059 -0.070 0.000 1.233 56 L HN 0.269 nan 8.230 nan 0.000 0.489 57 T N -1.996 112.535 114.554 -0.040 0.000 2.746 57 T HA -0.162 4.150 4.350 -0.064 0.000 0.267 57 T C 1.730 176.323 174.700 -0.179 0.000 1.039 57 T CA 1.696 63.717 62.100 -0.131 0.000 1.142 57 T CB -0.327 68.411 68.868 -0.217 0.000 0.866 57 T HN 0.511 nan 8.240 nan 0.000 0.444 58 H N 0.990 120.058 119.070 -0.003 0.000 2.428 58 H HA 0.033 4.549 4.556 -0.067 0.000 0.296 58 H C 2.219 177.553 175.328 0.010 0.000 1.062 58 H CA 1.093 57.144 56.048 0.005 0.000 1.350 58 H CB -0.082 29.683 29.762 0.005 0.000 1.403 58 H HN 0.304 nan 8.280 nan 0.000 0.533 59 D N 0.402 120.873 120.400 0.118 0.000 2.144 59 D HA -0.138 4.464 4.640 -0.064 0.000 0.199 59 D C 2.134 178.459 176.300 0.041 0.000 0.984 59 D CA 0.733 54.778 54.000 0.075 0.000 0.834 59 D CB -0.199 40.643 40.800 0.069 0.000 0.955 59 D HN 0.221 nan 8.370 nan 0.000 0.465 60 L N 1.153 122.385 121.223 0.015 0.000 2.046 60 L HA -0.086 4.216 4.340 -0.064 0.000 0.208 60 L C 2.257 179.127 176.870 -0.001 0.000 1.077 60 L CA 1.214 56.053 54.840 -0.001 0.000 0.747 60 L CB -0.656 41.390 42.059 -0.022 0.000 0.896 60 L HN 0.003 nan 8.230 nan 0.000 0.432 61 L N -1.368 119.850 121.223 -0.009 0.000 2.046 61 L HA -0.225 4.077 4.340 -0.064 0.000 0.208 61 L C 2.353 179.237 176.870 0.024 0.000 1.077 61 L CA 1.461 56.301 54.840 0.001 0.000 0.747 61 L CB -0.154 41.903 42.059 -0.005 0.000 0.896 61 L HN 0.310 nan 8.230 nan 0.000 0.432 62 L N -1.076 120.171 121.223 0.040 0.000 2.141 62 L HA -0.147 4.154 4.340 -0.064 0.000 0.209 62 L C 2.527 179.415 176.870 0.030 0.000 1.094 62 L CA 1.086 55.950 54.840 0.041 0.000 0.763 62 L CB -0.468 41.621 42.059 0.050 0.000 0.908 62 L HN 0.237 nan 8.230 nan 0.000 0.437 63 S N -0.626 115.089 115.700 0.026 0.000 2.402 63 S HA -0.103 4.329 4.470 -0.064 0.000 0.229 63 S C 2.051 176.660 174.600 0.016 0.000 1.021 63 S CA 0.780 58.992 58.200 0.020 0.000 0.974 63 S CB -0.245 62.965 63.200 0.018 0.000 0.800 63 S HN 0.154 nan 8.310 nan 0.000 0.484 64 V N 2.330 122.252 119.914 0.013 0.000 2.343 64 V HA -0.153 3.929 4.120 -0.064 0.000 0.247 64 V C 2.255 178.357 176.094 0.014 0.000 1.051 64 V CA 1.465 63.771 62.300 0.011 0.000 1.036 64 V CB -0.746 31.081 31.823 0.007 0.000 0.654 64 V HN 0.415 nan 8.190 nan 0.000 0.451 65 L N -0.209 121.025 121.223 0.018 0.000 1.989 65 L HA -0.262 4.040 4.340 -0.064 0.000 0.211 65 L C 2.661 179.542 176.870 0.019 0.000 1.071 65 L CA 2.307 57.160 54.840 0.021 0.000 0.749 65 L CB -0.608 41.467 42.059 0.027 0.000 0.890 65 L HN 0.437 nan 8.230 nan 0.000 0.431 66 E N -0.171 120.041 120.200 0.019 0.000 2.058 66 E HA -0.233 4.078 4.350 -0.064 0.000 0.194 66 E C 2.215 178.824 176.600 0.014 0.000 0.997 66 E CA 1.710 58.121 56.400 0.017 0.000 0.801 66 E CB 0.054 29.765 29.700 0.018 0.000 0.746 66 E HN 0.374 nan 8.360 nan 0.000 0.450 67 S N 0.476 116.184 115.700 0.013 0.000 2.387 67 S HA -0.136 4.295 4.470 -0.064 0.000 0.230 67 S C 1.702 176.308 174.600 0.010 0.000 1.035 67 S CA 0.978 59.185 58.200 0.011 0.000 1.014 67 S CB -0.117 63.089 63.200 0.010 0.000 0.836 67 S HN 0.313 nan 8.310 nan 0.000 0.466 68 L N 1.093 122.323 121.223 0.012 0.000 2.653 68 L HA 0.194 4.496 4.340 -0.064 0.000 0.231 68 L C -0.169 176.708 176.870 0.012 0.000 1.153 68 L CA 0.055 54.902 54.840 0.011 0.000 0.933 68 L CB -0.264 41.802 42.059 0.012 0.000 1.175 68 L HN 0.183 nan 8.230 nan 0.000 0.473 69 E N -0.013 120.194 120.200 0.012 0.000 2.257 69 E HA -0.177 4.135 4.350 -0.064 0.000 0.217 69 E C -0.155 176.454 176.600 0.014 0.000 1.248 69 E CA 0.611 57.018 56.400 0.013 0.000 0.691 69 E CB -1.320 28.386 29.700 0.011 0.000 1.185 69 E HN 0.466 nan 8.360 nan 0.000 0.377 70 A N 1.269 124.099 122.820 0.017 0.000 2.606 70 A HA 0.839 5.121 4.320 -0.064 0.000 0.293 70 A C -0.322 177.275 177.584 0.023 0.000 1.082 70 A CA -0.601 51.447 52.037 0.020 0.000 0.685 70 A CB 1.743 20.756 19.000 0.020 0.000 1.284 70 A HN 0.305 nan 8.150 nan 0.000 0.408 71 R N 0.204 120.719 120.500 0.026 0.000 2.774 71 R HA 0.740 5.042 4.340 -0.064 0.000 0.272 71 R C -1.530 174.791 176.300 0.035 0.000 1.000 71 R CA -0.747 55.370 56.100 0.029 0.000 0.906 71 R CB 1.160 31.477 30.300 0.027 0.000 1.227 71 R HN 0.404 nan 8.270 nan 0.000 0.468 72 V N 2.194 122.132 119.914 0.040 0.000 2.529 72 V HA -0.052 4.030 4.120 -0.064 0.000 0.292 72 V C 0.830 176.955 176.094 0.051 0.000 1.028 72 V CA 0.482 62.810 62.300 0.048 0.000 1.074 72 V CB 0.958 32.811 31.823 0.049 0.000 0.958 72 V HN 0.914 nan 8.190 nan 0.000 0.481 73 D N 3.612 124.048 120.400 0.061 0.000 2.369 73 D HA 0.107 4.709 4.640 -0.064 0.000 0.231 73 D C 0.636 176.998 176.300 0.104 0.000 0.967 73 D CA 0.704 54.745 54.000 0.070 0.000 0.905 73 D CB 0.753 41.589 40.800 0.061 0.000 1.044 73 D HN 0.777 nan 8.370 nan 0.000 0.487 74 K N -1.431 119.040 120.400 0.120 0.000 2.809 74 K HA 0.408 4.690 4.320 -0.064 0.000 0.293 74 K C -2.005 174.692 176.600 0.163 0.000 1.061 74 K CA -0.895 55.500 56.287 0.180 0.000 0.837 74 K CB 1.557 34.246 32.500 0.316 0.000 1.524 74 K HN -0.181 nan 8.250 nan 0.000 0.370 75 V N 1.446 121.477 119.914 0.195 0.000 2.808 75 V HA 0.547 4.629 4.120 -0.064 0.000 0.308 75 V C -1.302 174.925 176.094 0.222 0.000 1.099 75 V CA -0.712 61.682 62.300 0.157 0.000 0.920 75 V CB 1.848 33.722 31.823 0.085 0.000 1.014 75 V HN 0.650 nan 8.190 nan 0.000 0.425 76 I N 5.675 126.377 120.570 0.220 0.000 2.447 76 I HA 0.485 4.617 4.170 -0.064 0.000 0.287 76 I C -0.978 175.286 176.117 0.246 0.000 1.023 76 I CA -0.542 60.915 61.300 0.262 0.000 1.083 76 I CB 2.053 40.206 38.000 0.255 0.000 1.245 76 I HN 0.402 nan 8.210 nan 0.000 0.434 77 I N 5.950 126.616 120.570 0.160 0.000 2.301 77 I HA 0.140 4.272 4.170 -0.064 0.000 0.292 77 I C 0.812 177.017 176.117 0.146 0.000 1.046 77 I CA 0.143 61.489 61.300 0.077 0.000 1.282 77 I CB 0.347 38.310 38.000 -0.061 0.000 1.409 77 I HN 0.649 nan 8.210 nan 0.000 0.484 78 H N 1.484 120.663 119.070 0.182 0.000 2.927 78 H HA 0.496 5.014 4.556 -0.063 0.000 0.255 78 H C 0.106 175.545 175.328 0.184 0.000 0.974 78 H CA -0.244 55.903 56.048 0.164 0.000 1.199 78 H CB 0.451 30.288 29.762 0.125 0.000 1.447 78 H HN 0.379 nan 8.280 nan 0.000 0.467 79 S N 0.431 116.113 115.700 -0.029 0.000 2.618 79 S HA 0.539 4.971 4.470 -0.064 0.000 0.277 79 S C -1.869 172.812 174.600 0.135 0.000 1.138 79 S CA -0.808 57.448 58.200 0.092 0.000 0.844 79 S CB 2.575 65.796 63.200 0.036 0.000 1.127 79 S HN 0.257 nan 8.310 nan 0.000 0.474 80 L N 2.074 123.314 121.223 0.027 0.000 2.410 80 L HA 0.826 5.128 4.340 -0.064 0.000 0.270 80 L C -1.294 175.518 176.870 -0.096 0.000 0.983 80 L CA -0.350 54.380 54.840 -0.184 0.000 0.822 80 L CB 1.562 43.281 42.059 -0.568 0.000 1.285 80 L HN 0.703 nan 8.230 nan 0.000 0.409 81 K N 3.390 123.775 120.400 -0.025 0.000 2.565 81 K HA 0.499 4.781 4.320 -0.064 0.000 0.249 81 K C -1.190 175.410 176.600 -0.001 0.000 0.958 81 K CA -0.210 56.081 56.287 0.005 0.000 0.806 81 K CB 0.970 33.490 32.500 0.034 0.000 1.194 81 K HN 0.623 nan 8.250 nan 0.000 0.434 82 D N 4.714 125.087 120.400 -0.045 0.000 2.802 82 D HA -0.238 4.364 4.640 -0.064 0.000 0.229 82 D C -0.568 175.680 176.300 -0.087 0.000 1.203 82 D CA 1.203 55.173 54.000 -0.051 0.000 0.712 82 D CB -0.671 40.119 40.800 -0.018 0.000 0.973 82 D HN 0.911 nan 8.370 nan 0.000 0.407 83 N N -2.259 116.347 118.700 -0.156 0.000 2.863 83 N HA -0.184 4.518 4.740 -0.064 0.000 0.245 83 N C -0.406 174.971 175.510 -0.221 0.000 1.001 83 N CA 1.634 54.564 53.050 -0.200 0.000 0.901 83 N CB -1.069 37.335 38.487 -0.138 0.000 1.124 83 N HN 0.378 nan 8.380 nan 0.000 0.582 84 T N 1.302 115.734 114.554 -0.203 0.000 2.770 84 T HA 0.517 4.829 4.350 -0.064 0.000 0.283 84 T C -0.004 174.559 174.700 -0.227 0.000 0.988 84 T CA -0.393 61.593 62.100 -0.189 0.000 0.957 84 T CB 0.692 69.463 68.868 -0.162 0.000 0.930 84 T HN -0.021 nan 8.240 nan 0.000 0.443 85 F N 2.677 122.578 119.950 -0.081 0.000 2.412 85 F HA 0.439 4.927 4.527 -0.066 0.000 0.348 85 F C 0.017 175.710 175.800 -0.177 0.000 1.102 85 F CA -0.587 57.380 58.000 -0.055 0.000 1.196 85 F CB 0.544 39.506 39.000 -0.063 0.000 1.144 85 F HN 0.476 nan 8.300 nan 0.000 0.541 86 Y N 1.551 121.831 120.300 -0.033 0.000 2.377 86 Y HA 0.677 5.191 4.550 -0.061 0.000 0.339 86 Y C 0.172 175.827 175.900 -0.409 0.000 1.011 86 Y CA -1.052 56.940 58.100 -0.182 0.000 1.093 86 Y CB 1.509 39.841 38.460 -0.213 0.000 1.201 86 Y HN 0.662 nan 8.280 nan 0.000 0.455 87 A N 1.197 124.036 122.820 0.032 0.000 2.435 87 A HA 0.908 5.189 4.320 -0.064 0.000 0.296 87 A C -0.930 176.881 177.584 0.379 0.000 1.147 87 A CA -0.776 51.360 52.037 0.165 0.000 0.775 87 A CB 1.269 20.330 19.000 0.103 0.000 1.340 87 A HN 0.591 nan 8.150 nan 0.000 0.427 88 T N 1.280 116.047 114.554 0.354 0.000 2.812 88 T HA 0.471 4.782 4.350 -0.064 0.000 0.282 88 T C -0.943 173.849 174.700 0.153 0.000 0.990 88 T CA -0.211 62.020 62.100 0.219 0.000 0.960 88 T CB 1.008 69.960 68.868 0.140 0.000 0.948 88 T HN 0.621 nan 8.240 nan 0.000 0.438 89 L N 5.540 126.833 121.223 0.117 0.000 2.260 89 L HA 0.573 4.875 4.340 -0.064 0.000 0.289 89 L C -0.772 176.146 176.870 0.079 0.000 1.057 89 L CA -0.236 54.660 54.840 0.094 0.000 0.811 89 L CB 0.450 42.559 42.059 0.082 0.000 1.184 89 L HN 0.420 nan 8.230 nan 0.000 0.429 90 V N 6.760 126.723 119.914 0.081 0.000 2.370 90 V HA 0.428 4.510 4.120 -0.064 0.000 0.279 90 V C 0.172 176.301 176.094 0.058 0.000 1.029 90 V CA -0.576 61.762 62.300 0.064 0.000 0.870 90 V CB 1.151 33.013 31.823 0.065 0.000 0.984 90 V HN 0.515 nan 8.190 nan 0.000 0.451 91 I N 4.969 125.567 120.570 0.046 0.000 2.412 91 I HA 0.510 4.642 4.170 -0.064 0.000 0.296 91 I C 0.211 176.348 176.117 0.033 0.000 0.987 91 I CA -0.567 60.757 61.300 0.040 0.000 1.180 91 I CB 1.729 39.750 38.000 0.036 0.000 1.340 91 I HN 0.639 nan 8.210 nan 0.000 0.455 92 R N 4.323 124.842 120.500 0.031 0.000 2.295 92 R HA 0.226 4.528 4.340 -0.064 0.000 0.324 92 R C -0.588 175.725 176.300 0.022 0.000 0.968 92 R CA -0.569 55.547 56.100 0.025 0.000 0.837 92 R CB 0.944 31.259 30.300 0.026 0.000 1.133 92 R HN 0.574 nan 8.270 nan 0.000 0.450 93 D N 5.493 125.904 120.400 0.018 0.000 2.339 93 D HA 0.022 4.624 4.640 -0.064 0.000 0.256 93 D C 0.708 177.016 176.300 0.014 0.000 1.214 93 D CA -0.061 53.948 54.000 0.015 0.000 0.877 93 D CB 1.014 41.822 40.800 0.013 0.000 1.111 93 D HN 0.628 nan 8.370 nan 0.000 0.478 94 L N 3.166 124.397 121.223 0.014 0.000 2.591 94 L HA 0.052 4.354 4.340 -0.064 0.000 0.228 94 L C 1.483 178.359 176.870 0.010 0.000 1.133 94 L CA 0.027 54.874 54.840 0.012 0.000 0.880 94 L CB -0.411 41.656 42.059 0.013 0.000 1.033 94 L HN 0.407 nan 8.230 nan 0.000 0.450 105 A N 0.829 123.652 122.820 0.006 0.000 2.476 105 A HA 0.586 4.868 4.320 -0.064 0.000 0.263 105 A C 0.408 177.999 177.584 0.011 0.000 1.342 105 A CA 0.228 52.270 52.037 0.008 0.000 0.926 105 A CB -0.376 18.629 19.000 0.008 0.000 1.019 105 A HN 0.648 nan 8.150 nan 0.000 0.515 106 L N 0.173 121.402 121.223 0.010 0.000 2.343 106 L HA 0.541 4.843 4.340 -0.064 0.000 0.275 106 L C -0.470 176.408 176.870 0.014 0.000 1.056 106 L CA -0.433 54.415 54.840 0.013 0.000 0.804 106 L CB 1.629 43.695 42.059 0.011 0.000 1.203 106 L HN 0.206 nan 8.230 nan 0.000 0.440 107 I N 1.759 122.340 120.570 0.019 0.000 2.418 107 I HA 0.240 4.372 4.170 -0.064 0.000 0.287 107 I C -1.072 175.061 176.117 0.026 0.000 1.008 107 I CA -0.734 60.578 61.300 0.020 0.000 1.104 107 I CB 1.986 39.999 38.000 0.022 0.000 1.264 107 I HN 0.433 nan 8.210 nan 0.000 0.438 108 D N 7.758 128.171 120.400 0.021 0.000 2.280 108 D HA 0.477 5.079 4.640 -0.064 0.000 0.243 108 D C -0.232 176.090 176.300 0.037 0.000 1.129 108 D CA 0.134 54.150 54.000 0.026 0.000 0.848 108 D CB 1.731 42.535 40.800 0.006 0.000 1.107 108 D HN 0.285 nan 8.370 nan 0.000 0.471 109 I N 1.433 122.036 120.570 0.054 0.000 2.418 109 I HA 0.113 4.244 4.170 -0.064 0.000 0.287 109 I C 0.202 176.373 176.117 0.089 0.000 1.008 109 I CA -1.045 60.292 61.300 0.062 0.000 1.104 109 I CB 1.924 39.957 38.000 0.056 0.000 1.264 109 I HN 0.094 nan 8.210 nan 0.000 0.438 110 D N 4.264 124.724 120.400 0.100 0.000 2.533 110 D HA 0.097 4.699 4.640 -0.064 0.000 0.236 110 D C -0.390 175.980 176.300 0.117 0.000 1.137 110 D CA 1.096 55.181 54.000 0.142 0.000 0.867 110 D CB 0.812 41.697 40.800 0.141 0.000 1.170 110 D HN 0.523 nan 8.370 nan 0.000 0.474 111 S N 2.256 118.034 115.700 0.130 0.000 2.588 111 S HA 0.542 4.974 4.470 -0.064 0.000 0.275 111 S C -0.636 173.994 174.600 0.050 0.000 1.130 111 S CA -0.887 57.364 58.200 0.085 0.000 0.855 111 S CB 0.942 64.197 63.200 0.090 0.000 1.116 111 S HN 0.438 nan 8.310 nan 0.000 0.472 112 R N 1.892 122.404 120.500 0.020 0.000 2.582 112 R HA 0.265 4.566 4.340 -0.064 0.000 0.271 112 R C -1.738 174.569 176.300 0.011 0.000 1.078 112 R CA -1.617 54.475 56.100 -0.013 0.000 1.127 112 R CB 0.174 30.467 30.300 -0.012 0.000 1.038 112 R HN 0.432 nan 8.270 nan 0.000 0.500 113 P HA -0.227 nan 4.420 nan 0.000 0.215 113 P C 1.121 178.407 177.300 -0.023 0.000 1.153 113 P CA 1.566 64.657 63.100 -0.014 0.000 0.853 113 P CB 0.123 31.803 31.700 -0.033 0.000 0.788 114 S N -0.320 115.373 115.700 -0.011 0.000 2.359 114 S HA -0.251 4.181 4.470 -0.064 0.000 0.222 114 S C 1.795 176.388 174.600 -0.011 0.000 1.038 114 S CA 1.862 60.053 58.200 -0.015 0.000 1.051 114 S CB -1.662 61.546 63.200 0.012 0.000 0.944 114 S HN 0.100 nan 8.310 nan 0.000 0.433 115 D N 2.317 122.745 120.400 0.047 0.000 2.117 115 D HA 0.026 4.628 4.640 -0.064 0.000 0.197 115 D C 2.335 178.666 176.300 0.052 0.000 0.987 115 D CA 1.465 55.532 54.000 0.113 0.000 0.829 115 D CB -0.618 40.280 40.800 0.164 0.000 0.961 115 D HN 0.571 nan 8.370 nan 0.000 0.460 116 A N 0.800 123.643 122.820 0.038 0.000 1.898 116 A HA -0.098 4.184 4.320 -0.064 0.000 0.216 116 A C 2.367 179.948 177.584 -0.004 0.000 1.181 116 A CA 0.712 52.770 52.037 0.034 0.000 0.620 116 A CB -0.628 18.402 19.000 0.051 0.000 0.819 116 A HN 0.164 nan 8.150 nan 0.000 0.442 117 I N -0.373 120.174 120.570 -0.037 0.000 2.315 117 I HA -0.237 3.894 4.170 -0.064 0.000 0.248 117 I C 2.205 178.271 176.117 -0.085 0.000 1.117 117 I CA 1.071 62.331 61.300 -0.066 0.000 1.404 117 I CB -0.269 37.676 38.000 -0.093 0.000 1.071 117 I HN 0.304 nan 8.210 nan 0.000 0.419 118 I N 0.415 120.909 120.570 -0.126 0.000 2.179 118 I HA -0.300 3.832 4.170 -0.064 0.000 0.242 118 I C 2.356 178.387 176.117 -0.143 0.000 1.088 118 I CA 1.523 62.693 61.300 -0.217 0.000 1.357 118 I CB -0.263 37.427 38.000 -0.516 0.000 1.051 118 I HN 0.173 nan 8.210 nan 0.000 0.409 119 L N 0.236 121.418 121.223 -0.069 0.000 2.141 119 L HA -0.143 4.159 4.340 -0.064 0.000 0.209 119 L C 2.798 179.669 176.870 0.003 0.000 1.094 119 L CA 1.006 55.849 54.840 0.004 0.000 0.763 119 L CB -0.726 41.371 42.059 0.063 0.000 0.908 119 L HN 0.232 nan 8.230 nan 0.000 0.437 120 A N -0.014 122.801 122.820 -0.008 0.000 1.858 120 A HA -0.148 4.134 4.320 -0.064 0.000 0.216 120 A C 2.354 179.928 177.584 -0.017 0.000 1.190 120 A CA 1.746 53.778 52.037 -0.007 0.000 0.617 120 A CB -0.879 18.111 19.000 -0.016 0.000 0.827 120 A HN 0.144 nan 8.150 nan 0.000 0.443 121 V N 0.352 120.247 119.914 -0.033 0.000 2.324 121 V HA -0.327 3.755 4.120 -0.064 0.000 0.250 121 V C 2.482 178.562 176.094 -0.023 0.000 1.060 121 V CA 2.538 64.820 62.300 -0.031 0.000 1.042 121 V CB -0.742 31.052 31.823 -0.049 0.000 0.650 121 V HN 0.575 nan 8.190 nan 0.000 0.450 122 K N 0.204 120.590 120.400 -0.024 0.000 2.097 122 K HA -0.128 4.154 4.320 -0.064 0.000 0.205 122 K C 2.123 178.726 176.600 0.005 0.000 1.050 122 K CA 1.871 58.155 56.287 -0.006 0.000 0.938 122 K CB -0.380 32.123 32.500 0.005 0.000 0.718 122 K HN 0.715 nan 8.250 nan 0.000 0.442 123 T N -3.502 111.056 114.554 0.008 0.000 3.057 123 T HA 0.178 4.490 4.350 -0.064 0.000 0.254 123 T C 1.485 176.190 174.700 0.008 0.000 1.094 123 T CA 0.501 62.609 62.100 0.014 0.000 1.088 123 T CB 0.499 69.380 68.868 0.023 0.000 0.934 123 T HN 0.330 nan 8.240 nan 0.000 0.497 124 G N 1.499 110.300 108.800 0.002 0.000 2.157 124 G HA2 -0.050 3.872 3.960 -0.064 0.000 0.248 124 G HA3 -0.050 3.872 3.960 -0.064 0.000 0.248 124 G C 0.315 175.215 174.900 0.001 0.000 0.979 124 G CA -0.046 45.053 45.100 -0.002 0.000 0.650 124 G HN 1.191 nan 8.290 nan 0.000 0.529 125 A N 1.290 124.116 122.820 0.010 0.000 2.462 125 A HA 0.616 4.897 4.320 -0.064 0.000 0.243 125 A C -0.955 176.627 177.584 -0.003 0.000 1.076 125 A CA -0.305 51.746 52.037 0.023 0.000 0.773 125 A CB 0.239 19.264 19.000 0.042 0.000 1.010 125 A HN 0.312 nan 8.150 nan 0.000 0.493 126 P HA 0.229 nan 4.420 nan 0.000 0.271 126 P C -0.755 176.422 177.300 -0.204 0.000 1.216 126 P CA 0.291 63.295 63.100 -0.160 0.000 0.776 126 P CB 0.516 32.099 31.700 -0.195 0.000 0.881 127 I N 2.914 123.298 120.570 -0.310 0.000 2.336 127 I HA 0.312 4.444 4.170 -0.064 0.000 0.292 127 I C 0.116 175.942 176.117 -0.485 0.000 0.991 127 I CA -0.544 60.617 61.300 -0.231 0.000 1.227 127 I CB 0.306 38.228 38.000 -0.131 0.000 1.366 127 I HN 0.153 nan 8.210 nan 0.000 0.466 128 F N 5.071 125.049 119.950 0.046 0.000 2.508 128 F HA 0.591 5.080 4.527 -0.063 0.000 0.325 128 F C -0.047 175.782 175.800 0.048 0.000 1.090 128 F CA -0.866 57.166 58.000 0.054 0.000 0.945 128 F CB 1.888 40.927 39.000 0.066 0.000 1.156 128 F HN -0.002 nan 8.300 nan 0.000 0.463 129 V N 1.824 121.866 119.914 0.213 0.000 2.555 129 V HA 0.431 4.513 4.120 -0.064 0.000 0.302 129 V C -0.279 175.921 176.094 0.177 0.000 1.038 129 V CA -1.082 61.304 62.300 0.143 0.000 0.887 129 V CB 1.833 33.685 31.823 0.049 0.000 0.991 129 V HN 0.853 nan 8.190 nan 0.000 0.434 130 S N 1.560 117.366 115.700 0.177 0.000 2.585 130 S HA 0.137 4.569 4.470 -0.064 0.000 0.273 130 S C 0.596 175.279 174.600 0.138 0.000 1.339 130 S CA -0.289 58.010 58.200 0.165 0.000 1.028 130 S CB 0.830 64.137 63.200 0.178 0.000 0.906 130 S HN 0.728 nan 8.310 nan 0.000 0.528 131 D N 1.242 121.711 120.400 0.116 0.000 2.178 131 D HA -0.099 4.503 4.640 -0.064 0.000 0.201 131 D C 1.776 178.128 176.300 0.087 0.000 0.980 131 D CA 1.329 55.386 54.000 0.095 0.000 0.842 131 D CB -0.286 40.562 40.800 0.079 0.000 0.948 131 D HN 0.702 nan 8.370 nan 0.000 0.472 132 N N 0.014 118.770 118.700 0.094 0.000 2.058 132 N HA -0.101 4.601 4.740 -0.064 0.000 0.191 132 N C 1.635 177.226 175.510 0.135 0.000 1.037 132 N CA 0.930 54.037 53.050 0.094 0.000 0.848 132 N CB -0.163 38.385 38.487 0.101 0.000 1.021 132 N HN 0.116 nan 8.380 nan 0.000 0.422 133 L N -0.363 120.984 121.223 0.206 0.000 2.042 133 L HA -0.173 4.129 4.340 -0.064 0.000 0.210 133 L C 2.196 179.196 176.870 0.217 0.000 1.076 133 L CA 1.006 56.033 54.840 0.312 0.000 0.749 133 L CB -0.626 41.607 42.059 0.289 0.000 0.893 133 L HN 0.127 nan 8.230 nan 0.000 0.432 134 V N -0.244 119.750 119.914 0.132 0.000 2.307 134 V HA -0.254 3.827 4.120 -0.064 0.000 0.245 134 V C 2.352 178.481 176.094 0.059 0.000 1.045 134 V CA 1.725 64.078 62.300 0.088 0.000 1.024 134 V CB -0.457 31.410 31.823 0.073 0.000 0.651 134 V HN 0.441 nan 8.190 nan 0.000 0.449 135 E N -0.227 119.999 120.200 0.043 0.000 2.110 135 E HA -0.204 4.107 4.350 -0.064 0.000 0.193 135 E C 2.236 178.809 176.600 -0.045 0.000 0.988 135 E CA 1.142 57.547 56.400 0.008 0.000 0.804 135 E CB -0.056 29.650 29.700 0.009 0.000 0.745 135 E HN 0.528 nan 8.360 nan 0.000 0.458 136 K N -0.826 119.508 120.400 -0.109 0.000 2.284 136 K HA 0.045 4.327 4.320 -0.064 0.000 0.198 136 K C 1.330 177.613 176.600 -0.529 0.000 1.048 136 K CA 0.544 56.618 56.287 -0.355 0.000 0.987 136 K CB 0.462 32.653 32.500 -0.515 0.000 0.800 136 K HN 0.184 nan 8.250 nan 0.000 0.486 137 H N -0.935 118.197 119.070 0.103 0.000 3.440 137 H HA 0.118 4.636 4.556 -0.063 0.000 0.259 137 H C 0.600 175.998 175.328 0.116 0.000 1.120 137 H CA -0.016 56.114 56.048 0.137 0.000 1.191 137 H CB 0.727 30.631 29.762 0.237 0.000 1.537 137 H HN 0.043 nan 8.280 nan 0.000 0.547 138 S N 2.014 117.804 115.700 0.149 0.000 2.632 138 S HA 0.487 4.919 4.470 -0.064 0.000 0.267 138 S C 0.480 175.118 174.600 0.064 0.000 1.276 138 S CA -0.740 57.511 58.200 0.085 0.000 0.998 138 S CB 1.088 64.314 63.200 0.044 0.000 0.953 138 S HN 0.336 nan 8.310 nan 0.000 0.547 139 I N -2.090 118.503 120.570 0.039 0.000 2.608 139 I HA 0.604 4.736 4.170 -0.064 0.000 0.295 139 I C -0.621 175.507 176.117 0.018 0.000 1.049 139 I CA -0.935 60.386 61.300 0.035 0.000 1.063 139 I CB 1.951 39.977 38.000 0.044 0.000 1.248 139 I HN 0.751 nan 8.210 nan 0.000 0.424 140 E N 5.860 126.073 120.200 0.021 0.000 2.130 140 E HA 0.454 4.766 4.350 -0.064 0.000 0.284 140 E C -1.252 175.358 176.600 0.018 0.000 1.018 140 E CA -0.620 55.792 56.400 0.019 0.000 0.817 140 E CB 1.103 30.816 29.700 0.022 0.000 1.078 140 E HN 0.599 nan 8.360 nan 0.000 0.396 141 L N 4.365 125.598 121.223 0.015 0.000 2.350 141 L HA 0.274 4.576 4.340 -0.064 0.000 0.275 141 L C 0.624 177.505 176.870 0.019 0.000 1.099 141 L CA -0.636 54.213 54.840 0.015 0.000 0.808 141 L CB 0.829 42.894 42.059 0.010 0.000 1.149 141 L HN 0.528 nan 8.230 nan 0.000 0.442 142 E N 1.411 121.622 120.200 0.017 0.000 2.318 142 E HA 0.086 4.398 4.350 -0.064 0.000 0.265 142 E C 1.085 177.695 176.600 0.017 0.000 1.069 142 E CA -0.342 56.068 56.400 0.017 0.000 0.893 142 E CB 1.915 31.624 29.700 0.016 0.000 1.076 142 E HN 0.512 nan 8.360 nan 0.000 0.414 143 V N -0.130 119.794 119.914 0.017 0.000 2.392 143 V HA -0.338 3.743 4.120 -0.064 0.000 0.249 143 V C 1.736 177.838 176.094 0.014 0.000 1.059 143 V CA 2.361 64.670 62.300 0.016 0.000 1.051 143 V CB -0.851 30.981 31.823 0.015 0.000 0.658 143 V HN 0.675 nan 8.190 nan 0.000 0.455 144 N N 0.418 119.126 118.700 0.013 0.000 2.149 144 N HA -0.209 4.493 4.740 -0.064 0.000 0.188 144 N C 1.979 177.497 175.510 0.012 0.000 1.019 144 N CA 1.651 54.708 53.050 0.012 0.000 0.857 144 N CB -0.148 38.346 38.487 0.012 0.000 0.997 144 N HN 0.699 nan 8.380 nan 0.000 0.426 145 E N -0.123 120.085 120.200 0.013 0.000 2.152 145 E HA -0.101 4.210 4.350 -0.064 0.000 0.192 145 E C 1.983 178.588 176.600 0.009 0.000 0.983 145 E CA 0.574 56.982 56.400 0.012 0.000 0.818 145 E CB 0.162 29.871 29.700 0.014 0.000 0.758 145 E HN 0.396 nan 8.360 nan 0.000 0.467 146 R N 0.939 121.446 120.500 0.010 0.000 2.075 146 R HA -0.100 4.202 4.340 -0.064 0.000 0.232 146 R C 1.733 178.039 176.300 0.009 0.000 1.126 146 R CA 1.272 57.377 56.100 0.010 0.000 0.963 146 R CB -0.196 30.115 30.300 0.018 0.000 0.858 146 R HN 0.135 nan 8.270 nan 0.000 0.435 147 D N 1.359 121.765 120.400 0.011 0.000 2.123 147 D HA -0.153 4.448 4.640 -0.064 0.000 0.196 147 D C 2.074 178.378 176.300 0.007 0.000 0.992 147 D CA 1.090 55.095 54.000 0.009 0.000 0.833 147 D CB -0.285 40.521 40.800 0.010 0.000 0.954 147 D HN 0.185 nan 8.370 nan 0.000 0.455 148 L N 0.482 121.710 121.223 0.008 0.000 2.043 148 L HA -0.180 4.122 4.340 -0.064 0.000 0.212 148 L C 2.598 179.471 176.870 0.005 0.000 1.075 148 L CA 0.924 55.769 54.840 0.008 0.000 0.752 148 L CB -0.412 41.654 42.059 0.011 0.000 0.891 148 L HN 0.018 nan 8.230 nan 0.000 0.432 149 I N -0.867 119.703 120.570 -0.000 0.000 2.315 149 I HA -0.181 3.951 4.170 -0.064 0.000 0.248 149 I C 1.263 177.376 176.117 -0.008 0.000 1.117 149 I CA 0.344 61.639 61.300 -0.009 0.000 1.404 149 I CB -0.336 37.651 38.000 -0.020 0.000 1.071 149 I HN 0.316 nan 8.210 nan 0.000 0.419 150 N N 0.000 118.699 118.700 -0.001 0.000 1.763 150 N HA 0.000 4.702 4.740 -0.064 0.000 0.220 150 N CA 0.000 53.051 53.050 0.002 0.000 0.885 150 N CB 0.000 38.492 38.487 0.007 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667