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 3k3c_1_B DATA FIRST_RESID -1 DATA SEQUENCE GAMAAEMDWD KTVGAAEDVR RIFEHIPAIL VGLEGPDHRF VAVNAAYRGF DATA SEQUENCE SPLLDTVGQP AREVYPELEG QQIYEMLDRV YQTGEPQSGS EWRLQTDYDG DATA SEQUENCE SGVEERYFDF VVTPRRRADG SIEGVQLIVD DVTSRVRARQ AAEARVEELS DATA SEQUENCE ER 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 0 A N 0.910 123.729 122.820 -0.003 0.000 2.448 0 A HA 0.596 4.917 4.320 0.001 0.000 0.239 0 A C 1.010 178.592 177.584 -0.003 0.000 1.080 0 A CA 0.090 52.125 52.037 -0.002 0.000 0.779 0 A CB 0.006 19.006 19.000 -0.001 0.000 1.026 0 A HN 0.770 nan 8.150 nan 0.000 0.499 1 M N 1.288 120.887 119.600 -0.003 0.000 2.249 1 M HA 0.230 4.710 4.480 0.001 0.000 0.340 1 M C 0.870 177.167 176.300 -0.004 0.000 1.166 1 M CA 0.150 55.447 55.300 -0.004 0.000 1.115 1 M CB 0.338 32.937 32.600 -0.003 0.000 1.606 1 M HN 0.808 nan 8.290 nan 0.000 0.448 2 A N 2.699 125.514 122.820 -0.008 0.000 2.498 2 A HA 0.522 4.843 4.320 0.001 0.000 0.239 2 A C 0.396 177.978 177.584 -0.004 0.000 1.068 2 A CA -0.215 51.816 52.037 -0.009 0.000 0.766 2 A CB 0.037 19.026 19.000 -0.018 0.000 1.003 2 A HN 0.936 nan 8.150 nan 0.000 0.497 3 A N 1.873 124.693 122.820 0.000 0.000 2.310 3 A HA 0.475 4.796 4.320 0.001 0.000 0.260 3 A C 0.673 178.265 177.584 0.012 0.000 1.112 3 A CA 0.093 52.136 52.037 0.009 0.000 0.804 3 A CB -0.181 18.826 19.000 0.012 0.000 1.081 3 A HN 1.041 nan 8.150 nan 0.000 0.499 4 E N 0.160 120.378 120.200 0.029 0.000 2.534 4 E HA 0.054 4.404 4.350 0.001 0.000 0.264 4 E C 0.101 176.726 176.600 0.041 0.000 0.981 4 E CA -0.017 56.413 56.400 0.050 0.000 0.948 4 E CB 0.042 29.789 29.700 0.078 0.000 0.934 4 E HN 0.573 nan 8.360 nan 0.000 0.459 5 M N 2.823 122.437 119.600 0.023 0.000 2.251 5 M HA -0.059 4.421 4.480 0.001 0.000 0.343 5 M C -0.145 176.174 176.300 0.033 0.000 1.245 5 M CA 0.339 55.593 55.300 -0.077 0.000 1.061 5 M CB 0.520 32.924 32.600 -0.328 0.000 1.723 5 M HN 0.565 nan 8.290 nan 0.000 0.449 6 D N 4.520 124.921 120.400 0.001 0.000 2.441 6 D HA 0.038 4.679 4.640 0.001 0.000 0.221 6 D C 0.058 176.401 176.300 0.072 0.000 1.156 6 D CA -0.006 54.042 54.000 0.080 0.000 0.896 6 D CB 0.246 41.072 40.800 0.043 0.000 1.028 6 D HN 0.695 nan 8.370 nan 0.000 0.509 7 W N 2.425 123.726 121.300 0.002 0.000 2.358 7 W HA -0.112 4.548 4.660 0.001 0.000 0.303 7 W C 1.840 178.362 176.519 0.005 0.000 1.208 7 W CA 0.519 57.866 57.345 0.002 0.000 1.274 7 W CB -0.048 29.412 29.460 -0.001 0.000 1.138 7 W HN 0.405 nan 8.180 nan 0.000 0.515 8 D N -0.264 120.271 120.400 0.225 0.000 2.149 8 D HA -0.154 4.487 4.640 0.001 0.000 0.198 8 D C 1.835 178.183 176.300 0.081 0.000 0.990 8 D CA 1.487 55.567 54.000 0.133 0.000 0.839 8 D CB -0.278 40.580 40.800 0.097 0.000 0.948 8 D HN 0.202 nan 8.370 nan 0.000 0.460 9 K N -0.642 119.792 120.400 0.056 0.000 2.211 9 K HA 0.061 4.381 4.320 0.001 0.000 0.201 9 K C 1.917 178.515 176.600 -0.004 0.000 1.052 9 K CA 0.746 57.047 56.287 0.023 0.000 0.973 9 K CB 0.286 32.795 32.500 0.014 0.000 0.766 9 K HN 0.012 nan 8.250 nan 0.000 0.466 10 T N 0.296 114.829 114.554 -0.036 0.000 2.976 10 T HA 0.000 4.351 4.350 0.001 0.000 0.257 10 T C 1.873 176.523 174.700 -0.083 0.000 1.051 10 T CA 0.726 62.771 62.100 -0.091 0.000 1.141 10 T CB 0.301 69.058 68.868 -0.186 0.000 0.881 10 T HN -0.091 nan 8.240 nan 0.000 0.461 11 V N -0.315 119.567 119.914 -0.053 0.000 2.806 11 V HA 0.561 4.681 4.120 0.001 0.000 0.239 11 V C 1.105 177.239 176.094 0.066 0.000 1.113 11 V CA 0.771 63.071 62.300 -0.000 0.000 1.137 11 V CB 0.090 31.942 31.823 0.049 0.000 0.865 11 V HN 0.643 nan 8.190 nan 0.000 0.482 12 G N -0.425 108.432 108.800 0.095 0.000 2.326 12 G HA2 0.446 4.406 3.960 0.001 0.000 0.413 12 G HA3 0.446 4.406 3.960 0.001 0.000 0.413 12 G C -0.624 174.345 174.900 0.115 0.000 1.444 12 G CA -0.415 44.740 45.100 0.093 0.000 1.002 12 G HN 0.705 nan 8.290 nan 0.000 0.649 13 A N 0.246 123.118 122.820 0.087 0.000 2.445 13 A HA 0.746 5.067 4.320 0.001 0.000 0.242 13 A C 1.817 179.445 177.584 0.073 0.000 1.075 13 A CA 1.110 53.194 52.037 0.078 0.000 0.777 13 A CB 0.525 19.559 19.000 0.057 0.000 1.013 13 A HN 2.497 nan 8.150 nan 0.000 0.493 14 A N 1.120 123.973 122.820 0.054 0.000 1.877 14 A HA -0.114 4.207 4.320 0.001 0.000 0.216 14 A C 1.831 179.432 177.584 0.028 0.000 1.186 14 A CA 1.815 53.869 52.037 0.030 0.000 0.620 14 A CB -0.469 18.523 19.000 -0.014 0.000 0.822 14 A HN 0.826 nan 8.150 nan 0.000 0.443 15 E N 0.435 120.652 120.200 0.029 0.000 2.077 15 E HA -0.172 4.179 4.350 0.001 0.000 0.193 15 E C 1.560 178.193 176.600 0.056 0.000 0.989 15 E CA 1.344 57.765 56.400 0.035 0.000 0.800 15 E CB -0.478 29.240 29.700 0.031 0.000 0.746 15 E HN 0.576 nan 8.360 nan 0.000 0.452 16 D N 0.455 120.892 120.400 0.061 0.000 2.097 16 D HA -0.114 4.527 4.640 0.001 0.000 0.195 16 D C 2.156 178.513 176.300 0.094 0.000 0.989 16 D CA 0.808 54.853 54.000 0.074 0.000 0.827 16 D CB -0.294 40.547 40.800 0.068 0.000 0.966 16 D HN 0.001 nan 8.370 nan 0.000 0.456 17 V N 0.819 120.789 119.914 0.093 0.000 2.407 17 V HA -0.215 3.906 4.120 0.001 0.000 0.248 17 V C 2.525 178.700 176.094 0.135 0.000 1.055 17 V CA 1.575 63.944 62.300 0.116 0.000 1.049 17 V CB -0.434 31.456 31.823 0.112 0.000 0.662 17 V HN 0.132 nan 8.190 nan 0.000 0.455 18 R N 0.081 120.637 120.500 0.093 0.000 2.081 18 R HA -0.141 4.200 4.340 0.001 0.000 0.235 18 R C 2.530 178.933 176.300 0.171 0.000 1.131 18 R CA 1.483 57.644 56.100 0.102 0.000 0.960 18 R CB -0.164 30.159 30.300 0.038 0.000 0.856 18 R HN 0.429 nan 8.270 nan 0.000 0.436 19 R N -0.096 120.491 120.500 0.146 0.000 2.081 19 R HA -0.110 4.230 4.340 0.001 0.000 0.235 19 R C 2.175 178.610 176.300 0.226 0.000 1.131 19 R CA 1.311 57.518 56.100 0.178 0.000 0.960 19 R CB -0.351 30.046 30.300 0.161 0.000 0.856 19 R HN 0.178 nan 8.270 nan 0.000 0.436 20 I N 0.391 121.079 120.570 0.196 0.000 2.142 20 I HA -0.266 3.905 4.170 0.001 0.000 0.240 20 I C 2.126 178.358 176.117 0.192 0.000 1.078 20 I CA 1.068 62.480 61.300 0.187 0.000 1.343 20 I CB -0.918 37.175 38.000 0.155 0.000 1.046 20 I HN 0.031 nan 8.210 nan 0.000 0.405 21 F N 1.938 121.925 119.950 0.062 0.000 2.091 21 F HA -0.328 4.200 4.527 0.001 0.000 0.299 21 F C 2.584 178.389 175.800 0.009 0.000 1.103 21 F CA 2.270 60.296 58.000 0.044 0.000 1.228 21 F CB -0.347 38.676 39.000 0.039 0.000 0.984 21 F HN 0.186 nan 8.300 nan 0.000 0.477 22 E N -0.489 119.759 120.200 0.079 0.000 2.171 22 E HA -0.251 4.100 4.350 0.001 0.000 0.197 22 E C 1.567 177.927 176.600 -0.400 0.000 0.997 22 E CA 2.006 58.297 56.400 -0.181 0.000 0.810 22 E CB -0.517 29.047 29.700 -0.226 0.000 0.738 22 E HN 0.591 nan 8.360 nan 0.000 0.467 23 H N -0.652 118.418 119.070 0.000 0.000 2.594 23 H HA 0.179 4.736 4.556 0.001 0.000 0.279 23 H C 0.019 175.337 175.328 -0.016 0.000 1.042 23 H CA -0.402 55.646 56.048 0.000 0.000 1.177 23 H CB 0.265 30.042 29.762 0.025 0.000 1.524 23 H HN 0.135 nan 8.280 nan 0.000 0.537 24 I N 4.649 125.224 120.570 0.008 0.000 2.668 24 I HA -0.032 4.139 4.170 0.001 0.000 0.285 24 I C -1.597 174.522 176.117 0.004 0.000 1.168 24 I CA -1.387 59.911 61.300 -0.003 0.000 1.424 24 I CB 0.669 38.630 38.000 -0.066 0.000 1.377 24 I HN -0.039 nan 8.210 nan 0.000 0.560 25 P HA 0.255 nan 4.420 nan 0.000 0.226 25 P C -0.697 176.629 177.300 0.044 0.000 1.783 25 P CA 0.030 63.161 63.100 0.051 0.000 0.980 25 P CB 0.106 31.837 31.700 0.052 0.000 1.967 26 A N 1.663 124.498 122.820 0.026 0.000 2.594 26 A HA 0.490 4.810 4.320 0.001 0.000 0.296 26 A C -0.769 176.814 177.584 -0.002 0.000 1.056 26 A CA -0.743 51.300 52.037 0.010 0.000 0.693 26 A CB 0.670 19.670 19.000 -0.001 0.000 1.278 26 A HN 0.123 nan 8.150 nan 0.000 0.408 27 I N 1.956 122.520 120.570 -0.010 0.000 2.436 27 I HA 0.240 4.411 4.170 0.001 0.000 0.289 27 I C -0.559 175.595 176.117 0.062 0.000 1.083 27 I CA 0.501 61.821 61.300 0.033 0.000 1.372 27 I CB 0.146 38.109 38.000 -0.062 0.000 1.408 27 I HN 0.407 nan 8.210 nan 0.000 0.516 28 L N 7.509 128.764 121.223 0.054 0.000 2.365 28 L HA 0.759 5.100 4.340 0.001 0.000 0.273 28 L C -0.694 176.278 176.870 0.171 0.000 1.000 28 L CA -0.904 53.967 54.840 0.052 0.000 0.819 28 L CB 2.285 44.242 42.059 -0.170 0.000 1.284 28 L HN 0.327 nan 8.230 nan 0.000 0.418 29 V N 1.493 121.534 119.914 0.213 0.000 2.851 29 V HA 0.871 4.992 4.120 0.001 0.000 0.307 29 V C -0.640 175.552 176.094 0.164 0.000 1.129 29 V CA -0.017 62.395 62.300 0.186 0.000 0.932 29 V CB 2.159 34.044 31.823 0.102 0.000 1.024 29 V HN 0.788 nan 8.190 nan 0.000 0.426 30 G N 5.845 114.736 108.800 0.152 0.000 2.452 30 G HA2 0.749 4.710 3.960 0.001 0.000 0.324 30 G HA3 0.749 4.710 3.960 0.001 0.000 0.324 30 G C -1.489 173.425 174.900 0.024 0.000 1.214 30 G CA -0.715 44.429 45.100 0.074 0.000 0.947 30 G HN 0.851 nan 8.290 nan 0.000 0.478 31 L N 0.302 121.521 121.223 -0.005 0.000 2.333 31 L HA 0.719 5.059 4.340 0.001 0.000 0.263 31 L C -0.323 176.555 176.870 0.014 0.000 1.014 31 L CA -0.948 53.864 54.840 -0.048 0.000 0.820 31 L CB 2.779 44.785 42.059 -0.088 0.000 1.352 31 L HN 0.596 nan 8.230 nan 0.000 0.421 32 E N 0.381 120.571 120.200 -0.015 0.000 2.292 32 E HA 0.603 4.954 4.350 0.001 0.000 0.272 32 E C -0.368 176.184 176.600 -0.080 0.000 0.881 32 E CA -0.115 56.284 56.400 -0.001 0.000 0.754 32 E CB 2.179 31.873 29.700 -0.010 0.000 1.201 32 E HN 0.814 nan 8.360 nan 0.000 0.425 33 G N 3.975 112.754 108.800 -0.036 0.000 2.828 33 G HA2 -0.184 3.777 3.960 0.001 0.000 0.463 33 G HA3 -0.184 3.777 3.960 0.001 0.000 0.463 33 G C -1.882 172.559 174.900 -0.766 0.000 1.394 33 G CA -0.296 44.696 45.100 -0.180 0.000 0.862 33 G HN 0.522 nan 8.290 nan 0.000 0.540 34 P HA 0.079 nan 4.420 nan 0.000 0.229 34 P C 0.537 177.299 177.300 -0.897 0.000 1.160 34 P CA 1.424 63.891 63.100 -1.055 0.000 0.777 34 P CB 0.180 31.620 31.700 -0.433 0.000 0.814 35 D N -1.022 119.002 120.400 -0.628 0.000 2.340 35 D HA -0.005 4.636 4.640 0.001 0.000 0.217 35 D C -0.001 176.059 176.300 -0.401 0.000 1.081 35 D CA -0.004 53.724 54.000 -0.453 0.000 0.842 35 D CB -0.486 40.163 40.800 -0.252 0.000 0.934 35 D HN 0.268 nan 8.370 nan 0.000 0.511 36 H N 0.422 119.339 119.070 -0.254 0.000 2.677 36 H HA -0.166 4.391 4.556 0.001 0.000 0.321 36 H C 0.048 175.217 175.328 -0.265 0.000 1.171 36 H CA 0.557 56.466 56.048 -0.231 0.000 1.139 36 H CB -2.092 27.568 29.762 -0.169 0.000 1.515 36 H HN 0.287 nan 8.280 nan 0.000 0.423 37 R N 0.003 120.416 120.500 -0.146 0.000 2.389 37 R HA 0.190 4.530 4.340 0.001 0.000 0.295 37 R C 0.425 176.664 176.300 -0.102 0.000 1.075 37 R CA -0.514 55.525 56.100 -0.101 0.000 1.005 37 R CB 0.411 30.679 30.300 -0.054 0.000 0.987 37 R HN -0.014 nan 8.270 nan 0.000 0.452 38 F N 2.308 122.253 119.950 -0.009 0.000 2.578 38 F HA -0.071 4.456 4.527 0.001 0.000 0.381 38 F C 1.564 177.343 175.800 -0.035 0.000 1.069 38 F CA 0.224 58.207 58.000 -0.030 0.000 1.231 38 F CB 0.612 39.580 39.000 -0.054 0.000 1.086 38 F HN 0.353 nan 8.300 nan 0.000 0.564 39 V N 0.027 120.014 119.914 0.122 0.000 3.485 39 V HA 0.681 4.801 4.120 0.001 0.000 0.280 39 V C 0.273 176.380 176.094 0.022 0.000 1.495 39 V CA 0.257 62.587 62.300 0.050 0.000 1.018 39 V CB -0.097 31.728 31.823 0.003 0.000 0.818 39 V HN 0.739 nan 8.190 nan 0.000 0.436 40 A N 0.993 123.850 122.820 0.060 0.000 2.488 40 A HA 0.856 5.176 4.320 0.001 0.000 0.295 40 A C -0.926 176.792 177.584 0.224 0.000 1.045 40 A CA 0.039 52.101 52.037 0.042 0.000 0.703 40 A CB 2.022 20.900 19.000 -0.204 0.000 1.271 40 A HN 1.489 nan 8.150 nan 0.000 0.400 41 V N 0.503 120.582 119.914 0.276 0.000 3.012 41 V HA 0.860 4.981 4.120 0.001 0.000 0.307 41 V C -0.863 175.373 176.094 0.238 0.000 1.166 41 V CA -0.862 61.549 62.300 0.185 0.000 0.974 41 V CB 1.922 33.654 31.823 -0.151 0.000 1.040 41 V HN 1.246 nan 8.190 nan 0.000 0.428 42 N N 2.881 121.617 118.700 0.059 0.000 2.563 42 N HA 0.709 5.449 4.740 0.001 0.000 0.288 42 N C 0.947 176.463 175.510 0.010 0.000 1.246 42 N CA -0.246 52.750 53.050 -0.091 0.000 0.946 42 N CB 1.552 39.727 38.487 -0.520 0.000 1.213 42 N HN 0.993 nan 8.380 nan 0.000 0.578 43 A N -0.063 122.725 122.820 -0.054 0.000 1.933 43 A HA 0.043 4.363 4.320 0.001 0.000 0.218 43 A C 2.140 179.774 177.584 0.083 0.000 1.175 43 A CA 2.277 54.318 52.037 0.006 0.000 0.628 43 A CB -1.474 17.503 19.000 -0.038 0.000 0.814 43 A HN 0.883 nan 8.150 nan 0.000 0.444 44 A N -1.304 121.574 122.820 0.096 0.000 1.883 44 A HA -0.183 4.138 4.320 0.001 0.000 0.217 44 A C 2.159 179.925 177.584 0.304 0.000 1.186 44 A CA 1.740 53.901 52.037 0.208 0.000 0.624 44 A CB -0.964 18.144 19.000 0.180 0.000 0.822 44 A HN 0.729 nan 8.150 nan 0.000 0.444 45 Y N 0.370 120.743 120.300 0.122 0.000 2.097 45 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 45 Y C 2.650 178.644 175.900 0.157 0.000 1.152 45 Y CA 2.248 60.430 58.100 0.137 0.000 1.136 45 Y CB -0.151 38.358 38.460 0.082 0.000 0.975 45 Y HN 0.227 nan 8.280 nan 0.000 0.498 46 R N -0.506 120.215 120.500 0.370 0.000 2.148 46 R HA -0.111 4.230 4.340 0.001 0.000 0.227 46 R C 2.456 178.837 176.300 0.135 0.000 1.103 46 R CA 0.963 57.212 56.100 0.248 0.000 0.983 46 R CB -0.725 29.664 30.300 0.149 0.000 0.874 46 R HN 0.513 nan 8.270 nan 0.000 0.451 47 G N 0.067 108.928 108.800 0.102 0.000 2.403 47 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 47 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 47 G C 1.097 175.956 174.900 -0.069 0.000 1.154 47 G CA 0.240 45.333 45.100 -0.011 0.000 0.784 47 G HN 0.163 nan 8.290 nan 0.000 0.538 48 F N 0.460 120.389 119.950 -0.034 0.000 2.293 48 F HA 0.260 4.787 4.527 0.001 0.000 0.297 48 F C 1.700 177.480 175.800 -0.034 0.000 1.089 48 F CA 1.029 58.994 58.000 -0.058 0.000 1.377 48 F CB 0.456 39.391 39.000 -0.109 0.000 1.051 48 F HN 0.089 nan 8.300 nan 0.000 0.511 49 S N 0.282 116.056 115.700 0.124 0.000 2.216 49 S HA 0.297 4.767 4.470 0.001 0.000 0.156 49 S C -2.265 172.442 174.600 0.179 0.000 1.665 49 S CA -1.257 57.044 58.200 0.168 0.000 1.262 49 S CB 0.340 63.619 63.200 0.132 0.000 1.207 49 S HN -0.201 nan 8.310 nan 0.000 0.427 50 P HA 0.111 nan 4.420 nan 0.000 0.247 50 P C 1.070 178.411 177.300 0.069 0.000 1.225 50 P CA 0.123 63.279 63.100 0.094 0.000 0.768 50 P CB -0.032 31.703 31.700 0.059 0.000 1.020 51 L N -1.635 119.637 121.223 0.081 0.000 2.291 51 L HA -0.045 4.295 4.340 0.001 0.000 0.214 51 L C 1.070 177.911 176.870 -0.049 0.000 1.120 51 L CA 0.199 55.045 54.840 0.011 0.000 0.799 51 L CB -0.353 41.700 42.059 -0.010 0.000 0.925 51 L HN 0.057 nan 8.230 nan 0.000 0.446 52 L N 0.564 121.760 121.223 -0.045 0.000 2.361 52 L HA 0.030 4.370 4.340 0.001 0.000 0.278 52 L C 0.569 177.381 176.870 -0.096 0.000 1.113 52 L CA 0.498 55.249 54.840 -0.148 0.000 0.849 52 L CB 0.675 42.566 42.059 -0.280 0.000 1.155 52 L HN -0.039 nan 8.230 nan 0.000 0.452 53 D N 1.720 122.068 120.400 -0.088 0.000 1.992 53 D HA 0.019 4.660 4.640 0.001 0.000 0.304 53 D C 0.169 176.433 176.300 -0.060 0.000 1.099 53 D CA 0.758 54.724 54.000 -0.055 0.000 0.846 53 D CB 0.268 41.044 40.800 -0.040 0.000 1.011 53 D HN 0.544 nan 8.370 nan 0.000 0.336 54 T N -0.104 114.424 114.554 -0.044 0.000 2.899 54 T HA 0.438 4.789 4.350 0.001 0.000 0.284 54 T C 0.622 175.300 174.700 -0.037 0.000 1.004 54 T CA -0.532 61.548 62.100 -0.033 0.000 1.043 54 T CB 0.552 69.409 68.868 -0.017 0.000 1.013 54 T HN 0.210 nan 8.240 nan 0.000 0.518 55 V N 1.459 121.361 119.914 -0.020 0.000 3.332 55 V HA 0.581 4.702 4.120 0.001 0.000 0.305 55 V C 1.588 177.708 176.094 0.044 0.000 1.114 55 V CA 0.468 62.781 62.300 0.022 0.000 1.194 55 V CB -0.099 31.747 31.823 0.038 0.000 1.027 55 V HN 1.636 nan 8.190 nan 0.000 0.492 56 G N 1.093 109.950 108.800 0.096 0.000 2.316 56 G HA2 -0.153 3.808 3.960 0.001 0.000 0.203 56 G HA3 -0.153 3.808 3.960 0.001 0.000 0.203 56 G C 0.160 175.104 174.900 0.073 0.000 0.999 56 G CA 0.136 45.273 45.100 0.062 0.000 0.649 56 G HN 0.963 nan 8.290 nan 0.000 0.489 57 Q N 1.492 121.368 119.800 0.127 0.000 2.299 57 Q HA 0.442 4.783 4.340 0.001 0.000 0.246 57 Q C -2.502 173.575 176.000 0.128 0.000 0.935 57 Q CA -1.762 54.106 55.803 0.109 0.000 0.887 57 Q CB 1.072 29.876 28.738 0.109 0.000 1.223 57 Q HN 0.161 nan 8.270 nan 0.000 0.439 58 P HA -0.095 nan 4.420 nan 0.000 0.264 58 P C -0.308 176.994 177.300 0.004 0.000 1.193 58 P CA 0.329 63.404 63.100 -0.042 0.000 0.763 58 P CB 0.693 32.338 31.700 -0.092 0.000 0.810 59 A N 5.417 128.201 122.820 -0.061 0.000 1.940 59 A HA -0.251 4.070 4.320 0.001 0.000 0.219 59 A C 2.025 179.692 177.584 0.138 0.000 1.176 59 A CA 1.738 53.829 52.037 0.091 0.000 0.631 59 A CB -0.932 18.066 19.000 -0.003 0.000 0.814 59 A HN 0.669 nan 8.150 nan 0.000 0.446 60 R N -0.135 120.219 120.500 -0.243 0.000 2.159 60 R HA -0.120 4.221 4.340 0.001 0.000 0.237 60 R C 1.469 177.670 176.300 -0.166 0.000 1.131 60 R CA 1.682 57.470 56.100 -0.520 0.000 0.982 60 R CB -0.512 29.303 30.300 -0.808 0.000 0.868 60 R HN 0.605 nan 8.270 nan 0.000 0.453 61 E N 0.769 120.912 120.200 -0.096 0.000 2.216 61 E HA -0.054 4.297 4.350 0.001 0.000 0.192 61 E C 1.795 178.348 176.600 -0.079 0.000 0.988 61 E CA 0.990 57.348 56.400 -0.070 0.000 0.834 61 E CB 0.303 29.973 29.700 -0.050 0.000 0.772 61 E HN 0.221 nan 8.360 nan 0.000 0.479 62 V N -0.158 119.700 119.914 -0.093 0.000 2.599 62 V HA -0.112 4.009 4.120 0.001 0.000 0.245 62 V C 0.285 176.059 176.094 -0.535 0.000 1.046 62 V CA 1.027 63.122 62.300 -0.342 0.000 1.065 62 V CB -0.108 31.454 31.823 -0.434 0.000 0.703 62 V HN 0.205 nan 8.190 nan 0.000 0.464 63 Y N 0.461 120.839 120.300 0.131 0.000 2.562 63 Y HA 0.392 4.943 4.550 0.001 0.000 0.363 63 Y C -1.803 174.181 175.900 0.141 0.000 0.991 63 Y CA -2.531 55.629 58.100 0.100 0.000 1.121 63 Y CB 0.411 38.933 38.460 0.105 0.000 1.159 63 Y HN 0.143 nan 8.280 nan 0.000 0.651 64 P HA -0.124 nan 4.420 nan 0.000 0.221 64 P C 0.636 178.027 177.300 0.152 0.000 1.150 64 P CA 1.285 64.449 63.100 0.107 0.000 0.800 64 P CB 0.604 32.319 31.700 0.025 0.000 0.787 65 E N 0.127 120.404 120.200 0.127 0.000 2.265 65 E HA -0.070 4.280 4.350 0.001 0.000 0.196 65 E C 1.938 178.608 176.600 0.116 0.000 0.996 65 E CA 0.676 57.132 56.400 0.093 0.000 0.832 65 E CB -0.984 28.748 29.700 0.052 0.000 0.756 65 E HN 0.292 nan 8.360 nan 0.000 0.491 66 L N 1.009 122.338 121.223 0.176 0.000 2.551 66 L HA -0.068 4.273 4.340 0.001 0.000 0.228 66 L C 1.655 178.612 176.870 0.145 0.000 1.153 66 L CA 0.497 55.392 54.840 0.091 0.000 0.851 66 L CB -0.324 41.695 42.059 -0.067 0.000 0.959 66 L HN 0.095 nan 8.230 nan 0.000 0.451 67 E N 0.700 121.089 120.200 0.315 0.000 2.333 67 E HA -0.119 4.231 4.350 0.001 0.000 0.198 67 E C 1.988 178.666 176.600 0.129 0.000 1.007 67 E CA 1.110 57.674 56.400 0.274 0.000 0.845 67 E CB 0.006 29.824 29.700 0.196 0.000 0.766 67 E HN 0.530 nan 8.360 nan 0.000 0.507 68 G N 0.364 109.216 108.800 0.087 0.000 3.042 68 G HA2 -0.070 3.891 3.960 0.001 0.000 0.212 68 G HA3 -0.070 3.891 3.960 0.001 0.000 0.212 68 G C 0.908 175.820 174.900 0.019 0.000 1.166 68 G CA -0.146 44.981 45.100 0.045 0.000 0.767 68 G HN 0.130 nan 8.290 nan 0.000 0.546 69 Q N -0.612 119.197 119.800 0.014 0.000 2.106 69 Q HA 0.221 4.562 4.340 0.001 0.000 0.273 69 Q C 0.431 176.415 176.000 -0.027 0.000 0.853 69 Q CA -0.221 55.570 55.803 -0.020 0.000 1.118 69 Q CB 0.581 29.311 28.738 -0.013 0.000 1.240 69 Q HN 0.479 nan 8.270 nan 0.000 0.445 70 Q N -1.060 118.737 119.800 -0.005 0.000 2.311 70 Q HA -0.266 4.075 4.340 0.001 0.000 0.178 70 Q C 1.151 177.165 176.000 0.023 0.000 0.596 70 Q CA 1.257 57.071 55.803 0.019 0.000 1.377 70 Q CB -1.366 27.371 28.738 -0.003 0.000 1.372 70 Q HN 0.397 nan 8.270 nan 0.000 0.896 71 I N -0.185 120.325 120.570 -0.100 0.000 2.202 71 I HA -0.195 3.976 4.170 0.001 0.000 0.242 71 I C 1.996 177.885 176.117 -0.381 0.000 1.091 71 I CA 1.954 63.081 61.300 -0.289 0.000 1.368 71 I CB -0.966 36.700 38.000 -0.557 0.000 1.058 71 I HN 0.245 nan 8.210 nan 0.000 0.410 72 Y N 1.312 121.607 120.300 -0.008 0.000 2.395 72 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 72 Y C 2.508 178.421 175.900 0.021 0.000 1.123 72 Y CA 0.485 58.573 58.100 -0.020 0.000 1.227 72 Y CB -0.713 37.763 38.460 0.026 0.000 1.012 72 Y HN 0.253 nan 8.280 nan 0.000 0.552 73 E N -0.221 120.061 120.200 0.136 0.000 2.058 73 E HA -0.248 4.102 4.350 0.001 0.000 0.194 73 E C 2.224 178.880 176.600 0.094 0.000 0.997 73 E CA 1.535 58.003 56.400 0.113 0.000 0.801 73 E CB -0.273 29.482 29.700 0.092 0.000 0.746 73 E HN 0.304 nan 8.360 nan 0.000 0.450 74 M N 0.766 120.408 119.600 0.069 0.000 2.086 74 M HA -0.161 4.320 4.480 0.001 0.000 0.261 74 M C 2.132 178.442 176.300 0.016 0.000 1.067 74 M CA 1.631 56.976 55.300 0.074 0.000 1.116 74 M CB -0.336 32.333 32.600 0.115 0.000 1.348 74 M HN 0.167 nan 8.290 nan 0.000 0.407 75 L N -0.034 121.133 121.223 -0.093 0.000 2.046 75 L HA -0.250 4.091 4.340 0.001 0.000 0.208 75 L C 2.078 178.958 176.870 0.016 0.000 1.077 75 L CA 1.249 55.958 54.840 -0.218 0.000 0.747 75 L CB -1.032 40.610 42.059 -0.695 0.000 0.896 75 L HN 0.245 nan 8.230 nan 0.000 0.432 76 D N -0.086 120.415 120.400 0.169 0.000 2.123 76 D HA -0.152 4.488 4.640 0.001 0.000 0.196 76 D C 2.380 178.821 176.300 0.234 0.000 0.992 76 D CA 0.991 55.171 54.000 0.300 0.000 0.833 76 D CB -0.114 40.824 40.800 0.228 0.000 0.954 76 D HN 0.172 nan 8.370 nan 0.000 0.455 77 R N 0.413 121.004 120.500 0.153 0.000 2.115 77 R HA -0.029 4.312 4.340 0.001 0.000 0.230 77 R C 2.371 178.742 176.300 0.118 0.000 1.111 77 R CA 0.366 56.540 56.100 0.123 0.000 0.976 77 R CB -0.795 29.563 30.300 0.097 0.000 0.870 77 R HN 0.196 nan 8.270 nan 0.000 0.445 78 V N 0.430 120.416 119.914 0.120 0.000 2.343 78 V HA -0.265 3.855 4.120 0.001 0.000 0.247 78 V C 2.104 178.279 176.094 0.135 0.000 1.051 78 V CA 1.689 64.051 62.300 0.104 0.000 1.036 78 V CB -0.715 31.158 31.823 0.083 0.000 0.654 78 V HN 0.227 nan 8.190 nan 0.000 0.451 79 Y N 0.765 121.121 120.300 0.094 0.000 2.242 79 Y HA -0.215 4.335 4.550 0.001 0.000 0.291 79 Y C 2.564 178.502 175.900 0.063 0.000 1.137 79 Y CA 1.869 60.031 58.100 0.102 0.000 1.181 79 Y CB -0.013 38.562 38.460 0.192 0.000 0.989 79 Y HN 0.309 nan 8.280 nan 0.000 0.527 80 Q N -1.192 118.690 119.800 0.138 0.000 2.089 80 Q HA -0.078 4.263 4.340 0.001 0.000 0.195 80 Q C 2.149 178.145 176.000 -0.008 0.000 0.963 80 Q CA 1.975 57.809 55.803 0.053 0.000 0.834 80 Q CB -0.073 28.738 28.738 0.120 0.000 0.906 80 Q HN 0.542 nan 8.270 nan 0.000 0.452 81 T N -4.124 110.442 114.554 0.020 0.000 3.037 81 T HA 0.275 4.626 4.350 0.001 0.000 0.251 81 T C 1.469 176.167 174.700 -0.004 0.000 1.079 81 T CA 0.540 62.646 62.100 0.010 0.000 1.067 81 T CB 0.612 69.497 68.868 0.028 0.000 0.948 81 T HN 0.431 nan 8.240 nan 0.000 0.496 82 G N 1.430 110.225 108.800 -0.008 0.000 2.184 82 G HA2 -0.289 3.672 3.960 0.001 0.000 0.264 82 G HA3 -0.289 3.672 3.960 0.001 0.000 0.264 82 G C -0.129 174.777 174.900 0.010 0.000 0.975 82 G CA 0.334 45.429 45.100 -0.009 0.000 0.642 82 G HN 0.824 nan 8.290 nan 0.000 0.536 83 E N 2.065 122.278 120.200 0.021 0.000 2.217 83 E HA 0.358 4.708 4.350 0.001 0.000 0.279 83 E C -1.723 174.895 176.600 0.030 0.000 1.068 83 E CA -1.841 54.574 56.400 0.024 0.000 0.882 83 E CB 1.065 30.783 29.700 0.030 0.000 1.039 83 E HN 0.288 nan 8.360 nan 0.000 0.418 84 P HA 0.066 nan 4.420 nan 0.000 0.274 84 P C -0.852 176.459 177.300 0.019 0.000 1.246 84 P CA -0.198 62.915 63.100 0.022 0.000 0.795 84 P CB 0.992 32.698 31.700 0.011 0.000 1.006 85 Q N -0.380 119.430 119.800 0.017 0.000 2.456 85 Q HA 0.560 4.901 4.340 0.001 0.000 0.284 85 Q C -0.556 175.388 176.000 -0.092 0.000 1.061 85 Q CA -0.543 55.259 55.803 -0.001 0.000 0.799 85 Q CB 2.450 31.224 28.738 0.060 0.000 1.445 85 Q HN 0.677 nan 8.270 nan 0.000 0.411 86 S N -1.251 114.296 115.700 -0.255 0.000 2.651 86 S HA 0.967 5.437 4.470 0.001 0.000 0.279 86 S C -0.510 173.462 174.600 -1.046 0.000 1.148 86 S CA -0.541 57.278 58.200 -0.636 0.000 0.837 86 S CB 2.299 65.268 63.200 -0.385 0.000 1.138 86 S HN 0.737 nan 8.310 nan 0.000 0.478 87 G N -0.314 107.473 108.800 -1.688 0.000 2.706 87 G HA2 0.594 4.555 3.960 0.001 0.000 0.297 87 G HA3 0.594 4.555 3.960 0.001 0.000 0.297 87 G C -1.525 172.983 174.900 -0.654 0.000 1.403 87 G CA -0.574 43.701 45.100 -1.376 0.000 0.954 87 G HN 0.927 nan 8.290 nan 0.000 0.500 88 S N 0.532 116.173 115.700 -0.097 0.000 2.498 88 S HA 0.448 4.919 4.470 0.001 0.000 0.317 88 S C 0.367 175.117 174.600 0.250 0.000 1.090 88 S CA -0.273 57.950 58.200 0.040 0.000 1.089 88 S CB 0.475 63.695 63.200 0.034 0.000 0.997 88 S HN 0.739 nan 8.310 nan 0.000 0.470 89 E N 2.057 122.396 120.200 0.232 0.000 2.328 89 E HA -0.191 4.159 4.350 0.001 0.000 0.233 89 E C -1.249 175.657 176.600 0.510 0.000 1.219 89 E CA 0.496 57.090 56.400 0.324 0.000 0.717 89 E CB -1.075 28.743 29.700 0.196 0.000 1.210 89 E HN 0.597 nan 8.360 nan 0.000 0.381 90 W N 1.449 122.891 121.300 0.236 0.000 2.308 90 W HA 0.109 4.769 4.660 0.001 0.000 0.324 90 W C 1.309 177.909 176.519 0.135 0.000 1.387 90 W CA -0.123 57.355 57.345 0.222 0.000 1.250 90 W CB 0.212 29.878 29.460 0.344 0.000 1.257 90 W HN 0.086 nan 8.180 nan 0.000 0.554 91 R N 4.877 125.439 120.500 0.103 0.000 2.198 91 R HA 0.508 4.849 4.340 0.001 0.000 0.339 91 R C -1.106 175.149 176.300 -0.075 0.000 1.020 91 R CA -0.306 55.634 56.100 -0.267 0.000 0.864 91 R CB -0.043 30.004 30.300 -0.422 0.000 1.105 91 R HN 0.553 nan 8.270 nan 0.000 0.463 92 L N 4.188 125.431 121.223 0.034 0.000 2.381 92 L HA 0.406 4.747 4.340 0.001 0.000 0.268 92 L C -0.682 176.304 176.870 0.192 0.000 0.997 92 L CA -0.930 54.008 54.840 0.162 0.000 0.818 92 L CB 2.230 44.480 42.059 0.318 0.000 1.310 92 L HN 0.620 nan 8.230 nan 0.000 0.416 93 Q N 2.522 122.392 119.800 0.117 0.000 2.341 93 Q HA 0.672 5.012 4.340 0.001 0.000 0.268 93 Q C -1.153 174.864 176.000 0.028 0.000 1.013 93 Q CA -0.240 55.626 55.803 0.106 0.000 0.798 93 Q CB 2.394 31.164 28.738 0.053 0.000 1.253 93 Q HN 0.690 nan 8.270 nan 0.000 0.457 94 T N 1.223 115.733 114.554 -0.073 0.000 2.661 94 T HA 0.190 4.541 4.350 0.001 0.000 0.305 94 T C -1.894 172.636 174.700 -0.283 0.000 1.441 94 T CA -0.567 61.410 62.100 -0.205 0.000 0.999 94 T CB 1.641 70.359 68.868 -0.251 0.000 1.650 94 T HN 0.664 nan 8.240 nan 0.000 0.489 95 D N 0.598 120.897 120.400 -0.168 0.000 2.313 95 D HA 0.369 5.009 4.640 0.001 0.000 0.239 95 D C -0.088 176.192 176.300 -0.033 0.000 1.142 95 D CA -0.039 53.938 54.000 -0.039 0.000 0.847 95 D CB 0.596 41.405 40.800 0.014 0.000 1.082 95 D HN 0.523 nan 8.370 nan 0.000 0.480 96 Y N 1.303 121.729 120.300 0.209 0.000 2.479 96 Y HA 0.067 4.618 4.550 0.001 0.000 0.283 96 Y C 1.432 177.445 175.900 0.188 0.000 1.109 96 Y CA 0.256 58.508 58.100 0.253 0.000 1.239 96 Y CB 0.529 39.104 38.460 0.191 0.000 1.108 96 Y HN 0.376 nan 8.280 nan 0.000 0.548 97 D N -2.408 118.160 120.400 0.279 0.000 2.540 97 D HA 0.237 4.878 4.640 0.001 0.000 0.229 97 D C 1.533 177.897 176.300 0.107 0.000 1.250 97 D CA 0.464 54.567 54.000 0.171 0.000 0.817 97 D CB 0.332 41.220 40.800 0.146 0.000 1.060 97 D HN 0.230 nan 8.370 nan 0.000 0.508 98 G N 0.660 109.517 108.800 0.095 0.000 2.176 98 G HA2 -0.353 3.608 3.960 0.001 0.000 0.253 98 G HA3 -0.353 3.608 3.960 0.001 0.000 0.253 98 G C 1.127 176.061 174.900 0.057 0.000 0.979 98 G CA 0.723 45.857 45.100 0.058 0.000 0.641 98 G HN 0.803 nan 8.290 nan 0.000 0.530 99 S N -0.182 115.563 115.700 0.075 0.000 2.558 99 S HA 0.525 4.996 4.470 0.001 0.000 0.217 99 S C 1.384 176.023 174.600 0.065 0.000 0.975 99 S CA 1.061 59.300 58.200 0.065 0.000 0.912 99 S CB 0.569 63.810 63.200 0.069 0.000 0.776 99 S HN 2.460 nan 8.310 nan 0.000 0.526 100 G N 0.145 108.988 108.800 0.072 0.000 2.428 100 G HA2 0.088 4.049 3.960 0.001 0.000 0.681 100 G HA3 0.088 4.049 3.960 0.001 0.000 0.681 100 G C -0.879 174.070 174.900 0.083 0.000 1.340 100 G CA -0.671 44.467 45.100 0.064 0.000 0.915 100 G HN 0.567 nan 8.290 nan 0.000 0.645 101 V N 1.774 121.726 119.914 0.062 0.000 2.617 101 V HA 0.427 4.548 4.120 0.001 0.000 0.304 101 V C 0.819 176.974 176.094 0.102 0.000 1.040 101 V CA 1.551 63.892 62.300 0.067 0.000 1.149 101 V CB 0.622 32.470 31.823 0.041 0.000 0.914 101 V HN 1.089 nan 8.190 nan 0.000 0.487 102 E N 3.678 123.976 120.200 0.164 0.000 2.445 102 E HA 0.560 4.910 4.350 0.001 0.000 0.279 102 E C -1.533 175.199 176.600 0.221 0.000 1.018 102 E CA -1.112 55.393 56.400 0.174 0.000 0.816 102 E CB 1.830 31.640 29.700 0.183 0.000 1.356 102 E HN 0.477 nan 8.360 nan 0.000 0.462 103 E N 1.327 121.597 120.200 0.116 0.000 2.197 103 E HA 0.405 4.755 4.350 0.001 0.000 0.281 103 E C -0.567 176.004 176.600 -0.049 0.000 0.995 103 E CA -0.459 55.961 56.400 0.033 0.000 0.808 103 E CB 1.865 31.526 29.700 -0.064 0.000 1.093 103 E HN 0.333 nan 8.360 nan 0.000 0.394 104 R N 1.861 122.280 120.500 -0.135 0.000 2.854 104 R HA 0.492 4.833 4.340 0.001 0.000 0.271 104 R C -0.953 174.998 176.300 -0.581 0.000 0.994 104 R CA -0.811 55.049 56.100 -0.398 0.000 0.945 104 R CB 1.551 31.415 30.300 -0.727 0.000 1.194 104 R HN 0.443 nan 8.270 nan 0.000 0.476 105 Y N 0.628 120.537 120.300 -0.651 0.000 2.393 105 Y HA 0.502 5.053 4.550 0.001 0.000 0.341 105 Y C -0.674 174.774 175.900 -0.754 0.000 0.988 105 Y CA -0.618 57.213 58.100 -0.448 0.000 1.078 105 Y CB 1.516 39.854 38.460 -0.204 0.000 1.203 105 Y HN 0.342 nan 8.280 nan 0.000 0.453 106 F N 1.482 121.568 119.950 0.227 0.000 2.569 106 F HA 0.377 4.904 4.527 0.001 0.000 0.312 106 F C -0.690 175.212 175.800 0.170 0.000 1.109 106 F CA -1.284 56.804 58.000 0.147 0.000 0.919 106 F CB 1.618 40.694 39.000 0.126 0.000 1.211 106 F HN 0.372 nan 8.300 nan 0.000 0.446 107 D N 3.061 123.611 120.400 0.251 0.000 2.175 107 D HA 0.596 5.237 4.640 0.001 0.000 0.248 107 D C -0.719 175.657 176.300 0.128 0.000 1.047 107 D CA 0.154 54.198 54.000 0.074 0.000 0.883 107 D CB 1.638 42.440 40.800 0.004 0.000 1.180 107 D HN 0.337 nan 8.370 nan 0.000 0.438 108 F N -1.159 118.707 119.950 -0.140 0.000 2.693 108 F HA 0.695 5.223 4.527 0.001 0.000 0.309 108 F C -1.777 173.918 175.800 -0.175 0.000 1.129 108 F CA -1.099 56.803 58.000 -0.163 0.000 0.948 108 F CB 0.940 39.801 39.000 -0.231 0.000 1.315 108 F HN 0.057 nan 8.300 nan 0.000 0.447 109 V N 2.441 122.378 119.914 0.040 0.000 2.638 109 V HA 0.747 4.868 4.120 0.001 0.000 0.306 109 V C -1.286 174.876 176.094 0.113 0.000 1.052 109 V CA -0.874 61.421 62.300 -0.008 0.000 0.885 109 V CB 1.702 33.500 31.823 -0.040 0.000 0.999 109 V HN 0.913 nan 8.190 nan 0.000 0.424 110 V N 4.889 124.867 119.914 0.106 0.000 2.588 110 V HA 0.887 5.008 4.120 0.001 0.000 0.304 110 V C -0.147 175.975 176.094 0.046 0.000 1.042 110 V CA 0.141 62.486 62.300 0.075 0.000 0.877 110 V CB 2.367 34.223 31.823 0.055 0.000 0.996 110 V HN 1.116 nan 8.190 nan 0.000 0.425 111 T N 5.540 120.120 114.554 0.044 0.000 2.916 111 T HA 0.715 5.066 4.350 0.001 0.000 0.292 111 T C -3.040 171.690 174.700 0.049 0.000 1.055 111 T CA -2.077 60.047 62.100 0.040 0.000 1.009 111 T CB 2.047 70.936 68.868 0.035 0.000 1.118 111 T HN 0.572 nan 8.240 nan 0.000 0.497 112 P HA 0.363 nan 4.420 nan 0.000 0.276 112 P C -0.916 176.409 177.300 0.041 0.000 1.252 112 P CA -0.677 62.450 63.100 0.045 0.000 0.802 112 P CB 0.948 32.655 31.700 0.012 0.000 1.035 113 R N 1.023 121.549 120.500 0.043 0.000 2.513 113 R HA 0.394 4.734 4.340 0.001 0.000 0.301 113 R C -0.305 176.008 176.300 0.022 0.000 0.968 113 R CA -0.667 55.460 56.100 0.045 0.000 0.872 113 R CB 1.323 31.660 30.300 0.061 0.000 1.177 113 R HN 0.457 nan 8.270 nan 0.000 0.444 114 R N 3.160 123.674 120.500 0.024 0.000 2.474 114 R HA 0.370 4.711 4.340 0.001 0.000 0.295 114 R C -0.013 176.302 176.300 0.025 0.000 0.980 114 R CA -0.865 55.241 56.100 0.009 0.000 0.934 114 R CB 1.818 32.121 30.300 0.005 0.000 1.101 114 R HN 0.651 nan 8.270 nan 0.000 0.469 115 R N 0.950 121.456 120.500 0.009 0.000 2.531 115 R HA 0.419 4.760 4.340 0.001 0.000 0.260 115 R C 0.893 177.206 176.300 0.022 0.000 1.144 115 R CA -0.177 55.931 56.100 0.014 0.000 1.171 115 R CB 0.191 30.491 30.300 -0.000 0.000 1.199 115 R HN 0.598 nan 8.270 nan 0.000 0.594 116 A N 0.817 123.651 122.820 0.025 0.000 1.917 116 A HA -0.251 4.070 4.320 0.001 0.000 0.219 116 A C 1.463 179.059 177.584 0.020 0.000 1.182 116 A CA 2.034 54.090 52.037 0.032 0.000 0.633 116 A CB -1.005 18.011 19.000 0.027 0.000 0.819 116 A HN 0.936 nan 8.150 nan 0.000 0.448 117 D N -2.339 118.066 120.400 0.008 0.000 2.349 117 D HA 0.275 4.916 4.640 0.001 0.000 0.224 117 D C 1.167 177.465 176.300 -0.003 0.000 1.029 117 D CA 1.080 55.082 54.000 0.002 0.000 0.879 117 D CB -0.531 40.268 40.800 -0.002 0.000 0.906 117 D HN 0.879 nan 8.370 nan 0.000 0.528 118 G N 0.026 108.824 108.800 -0.002 0.000 2.194 118 G HA2 -0.277 3.684 3.960 0.001 0.000 0.236 118 G HA3 -0.277 3.684 3.960 0.001 0.000 0.236 118 G C 0.403 175.287 174.900 -0.027 0.000 0.987 118 G CA 0.316 45.410 45.100 -0.010 0.000 0.635 118 G HN 0.821 nan 8.290 nan 0.000 0.520 119 S N 0.109 115.789 115.700 -0.033 0.000 2.592 119 S HA 0.688 5.159 4.470 0.001 0.000 0.271 119 S C 0.376 174.925 174.600 -0.085 0.000 1.326 119 S CA -0.605 57.558 58.200 -0.062 0.000 1.024 119 S CB 1.614 64.782 63.200 -0.052 0.000 0.921 119 S HN 0.552 nan 8.310 nan 0.000 0.527 120 I N 2.255 122.726 120.570 -0.165 0.000 2.371 120 I HA 0.173 4.343 4.170 0.001 0.000 0.290 120 I C 1.483 177.469 176.117 -0.219 0.000 1.028 120 I CA -0.201 60.966 61.300 -0.222 0.000 1.345 120 I CB 1.017 38.795 38.000 -0.369 0.000 1.407 120 I HN 0.991 nan 8.210 nan 0.000 0.501 121 E N 4.749 124.922 120.200 -0.045 0.000 2.460 121 E HA 0.402 4.753 4.350 0.001 0.000 0.200 121 E C 0.660 177.396 176.600 0.228 0.000 1.011 121 E CA -0.114 56.334 56.400 0.080 0.000 0.912 121 E CB 0.754 30.480 29.700 0.044 0.000 0.953 121 E HN 0.766 nan 8.360 nan 0.000 0.494 122 G N 0.246 109.189 108.800 0.238 0.000 2.325 122 G HA2 0.380 4.340 3.960 0.001 0.000 0.295 122 G HA3 0.380 4.340 3.960 0.001 0.000 0.295 122 G C -1.367 173.676 174.900 0.237 0.000 1.274 122 G CA -0.325 44.953 45.100 0.298 0.000 0.857 122 G HN 0.539 nan 8.290 nan 0.000 0.499 123 V N -2.330 117.696 119.914 0.185 0.000 3.130 123 V HA 0.974 5.094 4.120 0.001 0.000 0.310 123 V C -1.117 175.020 176.094 0.071 0.000 1.158 123 V CA -0.472 61.900 62.300 0.120 0.000 1.029 123 V CB 1.847 33.739 31.823 0.114 0.000 1.057 123 V HN 1.522 nan 8.190 nan 0.000 0.436 124 Q N 2.091 121.927 119.800 0.060 0.000 2.511 124 Q HA 0.801 5.142 4.340 0.001 0.000 0.289 124 Q C -2.120 173.915 176.000 0.058 0.000 1.021 124 Q CA -0.799 55.042 55.803 0.063 0.000 0.785 124 Q CB 2.521 31.313 28.738 0.089 0.000 1.472 124 Q HN 0.799 nan 8.270 nan 0.000 0.411 125 L N 0.799 122.064 121.223 0.070 0.000 2.424 125 L HA 0.616 4.956 4.340 0.001 0.000 0.258 125 L C -0.725 176.196 176.870 0.084 0.000 0.995 125 L CA -0.656 54.223 54.840 0.064 0.000 0.821 125 L CB 2.149 44.218 42.059 0.016 0.000 1.383 125 L HN 0.819 nan 8.230 nan 0.000 0.410 126 I N 1.435 122.051 120.570 0.076 0.000 2.412 126 I HA 0.745 4.915 4.170 0.001 0.000 0.296 126 I C -1.124 175.035 176.117 0.070 0.000 0.987 126 I CA -0.521 60.817 61.300 0.064 0.000 1.180 126 I CB 1.375 39.403 38.000 0.046 0.000 1.340 126 I HN 0.326 nan 8.210 nan 0.000 0.455 127 V N 5.989 125.930 119.914 0.045 0.000 2.604 127 V HA 0.457 4.578 4.120 0.001 0.000 0.305 127 V C -1.004 175.095 176.094 0.010 0.000 1.043 127 V CA -0.595 61.729 62.300 0.040 0.000 0.888 127 V CB 1.832 33.623 31.823 -0.052 0.000 0.995 127 V HN 0.654 nan 8.190 nan 0.000 0.429 128 D N 2.254 122.690 120.400 0.061 0.000 2.481 128 D HA 0.212 4.853 4.640 0.001 0.000 0.246 128 D C -0.856 175.460 176.300 0.027 0.000 1.109 128 D CA -0.345 53.650 54.000 -0.009 0.000 0.845 128 D CB 1.564 42.361 40.800 -0.005 0.000 1.160 128 D HN 0.553 nan 8.370 nan 0.000 0.534 129 D N 3.426 123.741 120.400 -0.143 0.000 2.359 129 D HA 0.014 4.655 4.640 0.001 0.000 0.250 129 D C 0.950 177.129 176.300 -0.203 0.000 1.264 129 D CA -0.176 53.676 54.000 -0.246 0.000 0.911 129 D CB 0.763 41.294 40.800 -0.448 0.000 1.056 129 D HN 0.232 nan 8.370 nan 0.000 0.499 130 V N 1.491 121.287 119.914 -0.197 0.000 3.342 130 V HA 0.093 4.213 4.120 0.001 0.000 0.322 130 V C 1.652 177.665 176.094 -0.134 0.000 1.370 130 V CA -0.101 62.126 62.300 -0.120 0.000 1.170 130 V CB -0.206 31.572 31.823 -0.074 0.000 1.101 130 V HN 0.323 nan 8.190 nan 0.000 0.442 131 T N 2.246 116.710 114.554 -0.151 0.000 2.635 131 T HA -0.226 4.124 4.350 0.001 0.000 0.267 131 T C 2.123 176.778 174.700 -0.075 0.000 1.040 131 T CA 2.586 64.652 62.100 -0.057 0.000 1.156 131 T CB -0.459 68.358 68.868 -0.085 0.000 0.863 131 T HN 0.871 nan 8.240 nan 0.000 0.430 132 S N 1.498 117.164 115.700 -0.057 0.000 2.428 132 S HA -0.015 4.456 4.470 0.001 0.000 0.230 132 S C 2.046 176.606 174.600 -0.066 0.000 1.014 132 S CA 0.508 58.682 58.200 -0.044 0.000 0.957 132 S CB -0.305 62.887 63.200 -0.013 0.000 0.784 132 S HN 0.424 nan 8.310 nan 0.000 0.499 133 R N 0.548 120.999 120.500 -0.081 0.000 2.090 133 R HA 0.111 4.452 4.340 0.001 0.000 0.228 133 R C 2.277 178.496 176.300 -0.135 0.000 1.110 133 R CA 1.190 57.238 56.100 -0.087 0.000 0.973 133 R CB -0.627 29.630 30.300 -0.072 0.000 0.869 133 R HN 0.323 nan 8.270 nan 0.000 0.440 134 V N 1.136 120.919 119.914 -0.219 0.000 2.343 134 V HA -0.251 3.869 4.120 0.001 0.000 0.247 134 V C 2.283 178.225 176.094 -0.253 0.000 1.051 134 V CA 1.728 63.825 62.300 -0.338 0.000 1.036 134 V CB -0.465 30.901 31.823 -0.762 0.000 0.654 134 V HN 0.299 nan 8.190 nan 0.000 0.451 135 R N 0.046 120.433 120.500 -0.189 0.000 2.096 135 R HA -0.110 4.230 4.340 0.001 0.000 0.235 135 R C 2.429 178.684 176.300 -0.076 0.000 1.127 135 R CA 1.437 57.474 56.100 -0.105 0.000 0.968 135 R CB -0.578 29.690 30.300 -0.054 0.000 0.861 135 R HN 0.543 nan 8.270 nan 0.000 0.440 136 A N 1.276 124.052 122.820 -0.073 0.000 1.902 136 A HA -0.189 4.132 4.320 0.001 0.000 0.217 136 A C 2.158 179.708 177.584 -0.057 0.000 1.181 136 A CA 1.314 53.319 52.037 -0.054 0.000 0.623 136 A CB -0.454 18.518 19.000 -0.046 0.000 0.818 136 A HN 0.235 nan 8.150 nan 0.000 0.443 137 R N -0.361 120.094 120.500 -0.075 0.000 2.073 137 R HA -0.183 4.157 4.340 0.001 0.000 0.234 137 R C 2.325 178.588 176.300 -0.061 0.000 1.134 137 R CA 1.867 57.926 56.100 -0.069 0.000 0.952 137 R CB -0.342 29.906 30.300 -0.086 0.000 0.850 137 R HN 0.687 nan 8.270 nan 0.000 0.433 138 Q N -0.367 119.389 119.800 -0.074 0.000 2.084 138 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 138 Q C 2.133 178.111 176.000 -0.036 0.000 0.978 138 Q CA 1.696 57.466 55.803 -0.055 0.000 0.844 138 Q CB -0.118 28.583 28.738 -0.061 0.000 0.898 138 Q HN 0.459 nan 8.270 nan 0.000 0.426 139 A N 0.956 123.755 122.820 -0.035 0.000 1.930 139 A HA -0.051 4.270 4.320 0.001 0.000 0.217 139 A C 2.270 179.841 177.584 -0.022 0.000 1.175 139 A CA 1.423 53.446 52.037 -0.024 0.000 0.627 139 A CB -0.627 18.360 19.000 -0.023 0.000 0.815 139 A HN 0.386 nan 8.150 nan 0.000 0.443 140 A N -0.162 122.642 122.820 -0.026 0.000 1.930 140 A HA -0.125 4.195 4.320 0.001 0.000 0.217 140 A C 1.896 179.467 177.584 -0.020 0.000 1.175 140 A CA 1.576 53.600 52.037 -0.022 0.000 0.627 140 A CB -0.456 18.529 19.000 -0.025 0.000 0.815 140 A HN 0.613 nan 8.150 nan 0.000 0.443 141 E N -0.171 120.015 120.200 -0.023 0.000 2.077 141 E HA -0.103 4.248 4.350 0.001 0.000 0.193 141 E C 2.298 178.889 176.600 -0.015 0.000 0.989 141 E CA 0.968 57.356 56.400 -0.020 0.000 0.800 141 E CB -0.295 29.392 29.700 -0.023 0.000 0.746 141 E HN 0.608 nan 8.360 nan 0.000 0.452 142 A N 1.219 124.030 122.820 -0.015 0.000 1.940 142 A HA -0.236 4.085 4.320 0.001 0.000 0.219 142 A C 2.078 179.656 177.584 -0.010 0.000 1.176 142 A CA 1.703 53.734 52.037 -0.011 0.000 0.631 142 A CB -0.412 18.582 19.000 -0.010 0.000 0.814 142 A HN 0.057 nan 8.150 nan 0.000 0.446 143 R N -0.999 119.495 120.500 -0.011 0.000 2.066 143 R HA -0.041 4.299 4.340 0.001 0.000 0.232 143 R C 2.053 178.348 176.300 -0.009 0.000 1.131 143 R CA 1.521 57.615 56.100 -0.009 0.000 0.955 143 R CB -0.506 29.788 30.300 -0.010 0.000 0.851 143 R HN 0.289 nan 8.270 nan 0.000 0.432 144 V N 0.886 120.794 119.914 -0.010 0.000 2.427 144 V HA -0.195 3.925 4.120 0.001 0.000 0.248 144 V C 1.471 177.560 176.094 -0.008 0.000 1.051 144 V CA 1.961 64.256 62.300 -0.009 0.000 1.048 144 V CB -0.185 31.632 31.823 -0.010 0.000 0.666 144 V HN 0.427 nan 8.190 nan 0.000 0.456 145 E N -0.306 119.890 120.200 -0.008 0.000 2.070 145 E HA -0.321 4.029 4.350 0.001 0.000 0.197 145 E C 2.173 178.770 176.600 -0.005 0.000 1.004 145 E CA 1.887 58.283 56.400 -0.006 0.000 0.805 145 E CB -0.137 29.559 29.700 -0.007 0.000 0.744 145 E HN 0.632 nan 8.360 nan 0.000 0.451 146 E N 0.639 120.836 120.200 -0.005 0.000 2.072 146 E HA -0.106 4.245 4.350 0.001 0.000 0.191 146 E C 1.946 178.544 176.600 -0.004 0.000 0.985 146 E CA 0.695 57.092 56.400 -0.004 0.000 0.801 146 E CB -0.056 29.641 29.700 -0.004 0.000 0.750 146 E HN 0.179 nan 8.360 nan 0.000 0.452 147 L N 0.381 121.601 121.223 -0.005 0.000 2.083 147 L HA -0.170 4.171 4.340 0.001 0.000 0.209 147 L C 2.461 179.329 176.870 -0.004 0.000 1.083 147 L CA 1.488 56.326 54.840 -0.005 0.000 0.752 147 L CB -0.556 41.499 42.059 -0.005 0.000 0.899 147 L HN 0.231 nan 8.230 nan 0.000 0.433 148 S N -1.227 114.470 115.700 -0.004 0.000 2.461 148 S HA -0.120 4.350 4.470 0.001 0.000 0.228 148 S C 1.602 176.200 174.600 -0.004 0.000 1.005 148 S CA 0.584 58.782 58.200 -0.004 0.000 0.942 148 S CB -0.155 63.042 63.200 -0.005 0.000 0.776 148 S HN 0.461 nan 8.310 nan 0.000 0.514 149 E N 0.940 121.138 120.200 -0.003 0.000 2.478 149 E HA 0.102 4.453 4.350 0.001 0.000 0.194 149 E C 0.899 177.498 176.600 -0.002 0.000 1.045 149 E CA -0.033 56.365 56.400 -0.003 0.000 0.868 149 E CB 0.283 29.981 29.700 -0.003 0.000 0.885 149 E HN 0.734 nan 8.360 nan 0.000 0.505 150 R N 0.000 120.498 120.500 -0.003 0.000 2.786 150 R HA 0.000 4.341 4.340 0.001 0.000 0.208 150 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 150 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535