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 3cng_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFCSQCGGEV ILRIPEGDTL PRYICPKCHT IHYQNPKVIV GCIPEWENKV DATA SEQUENCE LLCKRAIAPY RGKWTLPAGF XENNETLVQG AARETLEEAN ARVEIRELYA DATA SEQUENCE VYSLPHISQV YXLFRAKLLD LDFFPGIESL EVRLFGEQEI PWNDIAFRVI DATA SEQUENCE HDPLKRYXEE RHHGQPAFHL GIINK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.224 176.600 -0.627 0.000 0.988 2 K CA 0.000 56.052 56.287 -0.392 0.000 0.838 2 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 3 F N 0.906 120.731 119.950 -0.208 0.000 2.593 3 F HA 0.420 4.947 4.527 -0.000 0.000 0.320 3 F C 0.117 175.764 175.800 -0.256 0.000 1.060 3 F CA -1.211 56.681 58.000 -0.179 0.000 0.940 3 F CB 1.424 40.348 39.000 -0.126 0.000 1.268 3 F HN -0.060 nan 8.300 nan 0.000 0.475 4 C N 1.988 121.273 119.300 -0.025 0.000 2.482 4 C HA 0.286 4.746 4.460 -0.000 0.000 0.378 4 C C 1.681 176.645 174.990 -0.042 0.000 1.284 4 C CA 0.000 58.923 59.018 -0.159 0.000 1.826 4 C CB -0.742 27.005 27.740 0.011 0.000 2.473 4 C HN 0.951 nan 8.230 nan 0.000 0.562 5 S N 3.916 119.569 115.700 -0.078 0.000 2.469 5 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 5 S C 1.386 176.030 174.600 0.073 0.000 0.998 5 S CA 1.057 59.268 58.200 0.018 0.000 0.957 5 S CB -0.182 63.040 63.200 0.036 0.000 0.764 5 S HN 0.905 nan 8.310 nan 0.000 0.514 6 Q N 0.425 120.301 119.800 0.128 0.000 2.324 6 Q HA 0.184 4.524 4.340 -0.000 0.000 0.207 6 Q C 2.387 178.423 176.000 0.060 0.000 0.928 6 Q CA 1.385 57.246 55.803 0.096 0.000 0.890 6 Q CB 0.069 28.876 28.738 0.116 0.000 1.001 6 Q HN 0.877 nan 8.270 nan 0.000 0.517 7 C N -3.287 116.051 119.300 0.063 0.000 3.724 7 C HA 0.683 5.143 4.460 -0.000 0.000 0.327 7 C C 1.525 176.536 174.990 0.036 0.000 1.490 7 C CA 0.436 59.477 59.018 0.040 0.000 1.825 7 C CB 0.493 28.254 27.740 0.035 0.000 2.613 7 C HN 0.542 nan 8.230 nan 0.000 0.692 8 G N 0.965 109.795 108.800 0.049 0.000 2.179 8 G HA2 0.021 3.981 3.960 -0.000 0.000 0.260 8 G HA3 0.021 3.981 3.960 -0.000 0.000 0.260 8 G C 0.598 175.597 174.900 0.166 0.000 0.977 8 G CA 0.367 45.507 45.100 0.066 0.000 0.641 8 G HN 1.351 nan 8.290 nan 0.000 0.533 9 G N -0.207 108.658 108.800 0.109 0.000 2.636 9 G HA2 0.461 4.420 3.960 -0.000 0.000 0.246 9 G HA3 0.461 4.420 3.960 -0.000 0.000 0.246 9 G C 0.080 175.025 174.900 0.075 0.000 1.216 9 G CA -0.095 45.059 45.100 0.089 0.000 0.854 9 G HN 0.508 nan 8.290 nan 0.000 0.572 10 E N -0.449 119.725 120.200 -0.044 0.000 2.289 10 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 10 E C 0.561 177.048 176.600 -0.189 0.000 1.032 10 E CA -0.459 55.766 56.400 -0.291 0.000 0.854 10 E CB 1.631 31.128 29.700 -0.339 0.000 1.046 10 E HN 0.389 nan 8.360 nan 0.000 0.409 11 V N 1.219 121.002 119.914 -0.218 0.000 2.904 11 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 11 V C 0.157 176.247 176.094 -0.008 0.000 1.067 11 V CA -0.630 61.621 62.300 -0.082 0.000 1.044 11 V CB 0.672 32.444 31.823 -0.086 0.000 1.050 11 V HN 0.633 nan 8.190 nan 0.000 0.475 12 I N -0.138 120.472 120.570 0.067 0.000 2.865 12 I HA 0.590 4.759 4.170 -0.000 0.000 0.302 12 I C -0.946 175.186 176.117 0.025 0.000 1.140 12 I CA -1.106 60.222 61.300 0.046 0.000 1.021 12 I CB 2.276 40.274 38.000 -0.004 0.000 1.233 12 I HN 0.545 nan 8.210 nan 0.000 0.427 13 L N 5.113 126.299 121.223 -0.061 0.000 2.283 13 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 13 L C -0.187 176.610 176.870 -0.122 0.000 1.073 13 L CA -0.293 54.429 54.840 -0.196 0.000 0.822 13 L CB 0.231 42.127 42.059 -0.271 0.000 1.186 13 L HN 0.539 nan 8.230 nan 0.000 0.436 14 R N 4.157 124.590 120.500 -0.113 0.000 2.750 14 R HA 0.557 4.897 4.340 -0.000 0.000 0.281 14 R C -0.807 175.448 176.300 -0.076 0.000 0.972 14 R CA -0.890 55.166 56.100 -0.073 0.000 0.912 14 R CB 2.255 32.531 30.300 -0.041 0.000 1.187 14 R HN 0.469 nan 8.270 nan 0.000 0.464 15 I N 4.059 124.597 120.570 -0.053 0.000 2.301 15 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 15 I C -1.770 174.332 176.117 -0.025 0.000 1.046 15 I CA -1.719 59.556 61.300 -0.041 0.000 1.282 15 I CB 0.894 38.876 38.000 -0.031 0.000 1.409 15 I HN 0.159 nan 8.210 nan 0.000 0.484 16 P HA 0.018 nan 4.420 nan 0.000 0.270 16 P C -0.346 176.956 177.300 0.003 0.000 1.223 16 P CA -0.412 62.685 63.100 -0.004 0.000 0.785 16 P CB 0.477 32.181 31.700 0.007 0.000 0.923 17 E N 0.892 121.096 120.200 0.006 0.000 2.480 17 E HA 0.258 4.608 4.350 -0.000 0.000 0.258 17 E C 1.358 177.964 176.600 0.011 0.000 0.984 17 E CA 1.715 58.119 56.400 0.006 0.000 0.930 17 E CB -0.688 29.016 29.700 0.006 0.000 0.936 17 E HN 0.675 nan 8.360 nan 0.000 0.466 18 G N 3.975 112.780 108.800 0.009 0.000 2.258 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 18 G C 0.032 174.940 174.900 0.013 0.000 1.006 18 G CA 0.159 45.266 45.100 0.011 0.000 0.620 18 G HN 0.591 nan 8.290 nan 0.000 0.511 19 D N -0.497 119.911 120.400 0.014 0.000 2.388 19 D HA 0.612 5.252 4.640 -0.000 0.000 0.254 19 D C 1.621 177.925 176.300 0.006 0.000 1.111 19 D CA 0.626 54.635 54.000 0.015 0.000 0.993 19 D CB 1.268 42.080 40.800 0.020 0.000 1.118 19 D HN 0.317 nan 8.370 nan 0.000 0.502 20 T N -2.650 111.907 114.554 0.005 0.000 2.959 20 T HA 0.282 4.632 4.350 -0.000 0.000 0.254 20 T C 0.513 175.208 174.700 -0.008 0.000 1.003 20 T CA -0.105 61.994 62.100 -0.001 0.000 0.950 20 T CB -0.065 68.804 68.868 0.002 0.000 1.090 20 T HN 0.158 nan 8.240 nan 0.000 0.503 21 L N 2.000 123.218 121.223 -0.008 0.000 2.334 21 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 21 L C -2.639 174.205 176.870 -0.043 0.000 1.013 21 L CA -2.896 51.931 54.840 -0.021 0.000 0.816 21 L CB 1.799 43.853 42.059 -0.009 0.000 1.278 21 L HN -0.093 nan 8.230 nan 0.000 0.431 22 P HA 0.263 nan 4.420 nan 0.000 0.272 22 P C -1.129 176.077 177.300 -0.158 0.000 1.223 22 P CA -0.430 62.594 63.100 -0.125 0.000 0.784 22 P CB 0.632 32.230 31.700 -0.171 0.000 0.923 23 R N 1.206 121.594 120.500 -0.186 0.000 2.795 23 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 23 R C -0.729 175.431 176.300 -0.234 0.000 0.981 23 R CA -0.874 55.108 56.100 -0.197 0.000 0.917 23 R CB 0.667 30.852 30.300 -0.192 0.000 1.202 23 R HN 0.434 nan 8.270 nan 0.000 0.469 24 Y N 1.882 122.142 120.300 -0.066 0.000 2.402 24 Y HA 0.218 4.768 4.550 -0.000 0.000 0.333 24 Y C 0.958 176.843 175.900 -0.025 0.000 1.076 24 Y CA -0.177 57.895 58.100 -0.047 0.000 1.299 24 Y CB 0.349 38.781 38.460 -0.047 0.000 1.197 24 Y HN 0.453 nan 8.280 nan 0.000 0.517 25 I N 0.713 121.359 120.570 0.127 0.000 2.846 25 I HA 0.656 4.826 4.170 -0.000 0.000 0.307 25 I C -1.169 175.013 176.117 0.108 0.000 1.053 25 I CA -1.296 60.062 61.300 0.097 0.000 1.050 25 I CB 1.820 39.830 38.000 0.018 0.000 1.239 25 I HN 0.546 nan 8.210 nan 0.000 0.439 26 C N 6.355 125.719 119.300 0.106 0.000 2.281 26 C HA 0.650 5.110 4.460 -0.000 0.000 0.323 26 C C -1.435 173.501 174.990 -0.091 0.000 1.270 26 C CA -1.464 57.575 59.018 0.036 0.000 1.559 26 C CB 1.052 28.854 27.740 0.104 0.000 2.239 26 C HN 0.814 nan 8.230 nan 0.000 0.488 27 P HA 0.009 nan 4.420 nan 0.000 0.245 27 P C 1.071 178.062 177.300 -0.515 0.000 1.206 27 P CA 0.947 63.902 63.100 -0.242 0.000 0.781 27 P CB 0.179 31.834 31.700 -0.076 0.000 0.994 28 K N 0.079 120.280 120.400 -0.332 0.000 2.067 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 28 K C 1.842 178.258 176.600 -0.307 0.000 1.048 28 K CA 1.676 57.815 56.287 -0.247 0.000 0.954 28 K CB -0.066 32.381 32.500 -0.090 0.000 0.737 28 K HN 0.235 nan 8.250 nan 0.000 0.444 29 C N -1.586 117.568 119.300 -0.242 0.000 3.038 29 C HA 0.343 4.803 4.460 -0.000 0.000 0.279 29 C C -0.162 174.815 174.990 -0.021 0.000 1.276 29 C CA -0.413 58.552 59.018 -0.087 0.000 1.697 29 C CB -1.186 26.556 27.740 0.004 0.000 2.032 29 C HN 0.612 nan 8.230 nan 0.000 0.636 30 H N 2.013 121.099 119.070 0.027 0.000 2.889 30 H HA -0.097 4.458 4.556 -0.000 0.000 0.324 30 H C 0.166 175.492 175.328 -0.003 0.000 1.274 30 H CA 1.119 57.175 56.048 0.012 0.000 1.176 30 H CB -1.947 27.821 29.762 0.010 0.000 1.479 30 H HN 0.848 nan 8.280 nan 0.000 0.438 31 T N -1.891 112.687 114.554 0.039 0.000 2.903 31 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 31 T C 0.028 174.670 174.700 -0.097 0.000 1.093 31 T CA -1.089 60.988 62.100 -0.038 0.000 1.002 31 T CB 2.425 71.230 68.868 -0.105 0.000 1.127 31 T HN 0.241 nan 8.240 nan 0.000 0.488 32 I N 2.325 122.793 120.570 -0.171 0.000 2.392 32 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 32 I C 0.160 176.010 176.117 -0.445 0.000 0.985 32 I CA -0.946 60.176 61.300 -0.295 0.000 1.221 32 I CB 0.997 38.730 38.000 -0.444 0.000 1.366 32 I HN 0.585 nan 8.210 nan 0.000 0.467 33 H N 6.537 125.465 119.070 -0.238 0.000 2.661 33 H HA 0.279 4.835 4.556 -0.000 0.000 0.290 33 H C -1.099 174.148 175.328 -0.136 0.000 1.082 33 H CA -0.421 55.565 56.048 -0.102 0.000 1.234 33 H CB 0.571 30.331 29.762 -0.003 0.000 1.387 33 H HN 0.410 nan 8.280 nan 0.000 0.476 34 Y N 1.562 121.937 120.300 0.125 0.000 2.309 34 Y HA 0.146 4.696 4.550 -0.000 0.000 0.327 34 Y C 0.947 176.908 175.900 0.103 0.000 1.172 34 Y CA -0.324 57.835 58.100 0.098 0.000 1.280 34 Y CB 1.034 39.523 38.460 0.050 0.000 1.234 34 Y HN 0.412 nan 8.280 nan 0.000 0.512 35 Q N 2.439 122.383 119.800 0.240 0.000 2.274 35 Q HA 0.436 4.776 4.340 -0.000 0.000 0.260 35 Q C -1.149 174.931 176.000 0.134 0.000 0.974 35 Q CA -0.974 54.925 55.803 0.161 0.000 0.876 35 Q CB 1.734 30.559 28.738 0.145 0.000 1.297 35 Q HN 0.696 nan 8.270 nan 0.000 0.446 36 N N 1.175 119.930 118.700 0.091 0.000 2.262 36 N HA 0.488 5.228 4.740 -0.000 0.000 0.295 36 N C -2.598 172.943 175.510 0.051 0.000 1.161 36 N CA -1.248 51.842 53.050 0.067 0.000 0.767 36 N CB 1.278 39.796 38.487 0.052 0.000 1.499 36 N HN 0.367 nan 8.380 nan 0.000 0.476 37 P HA 0.222 nan 4.420 nan 0.000 0.272 37 P C -1.192 176.140 177.300 0.053 0.000 1.240 37 P CA -0.162 62.967 63.100 0.048 0.000 0.791 37 P CB 0.880 32.608 31.700 0.046 0.000 0.978 38 K N 0.090 120.536 120.400 0.076 0.000 2.221 38 K HA 0.467 4.786 4.320 -0.000 0.000 0.258 38 K C -0.801 175.867 176.600 0.113 0.000 0.944 38 K CA -1.006 55.350 56.287 0.115 0.000 0.823 38 K CB 1.945 34.557 32.500 0.186 0.000 1.113 38 K HN 0.131 nan 8.250 nan 0.000 0.431 39 V N 4.490 124.459 119.914 0.092 0.000 2.465 39 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 39 V C 0.072 176.132 176.094 -0.058 0.000 1.045 39 V CA -0.583 61.727 62.300 0.017 0.000 0.938 39 V CB 0.877 32.717 31.823 0.029 0.000 0.986 39 V HN 0.618 nan 8.190 nan 0.000 0.467 40 I N 5.440 125.827 120.570 -0.305 0.000 2.362 40 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 40 I C -0.345 175.558 176.117 -0.357 0.000 0.994 40 I CA -0.753 60.209 61.300 -0.563 0.000 1.158 40 I CB 1.900 39.124 38.000 -1.294 0.000 1.315 40 I HN 0.489 nan 8.210 nan 0.000 0.451 41 V N 2.868 122.673 119.914 -0.180 0.000 2.581 41 V HA 1.063 5.183 4.120 -0.000 0.000 0.303 41 V C 0.102 176.202 176.094 0.010 0.000 1.041 41 V CA -0.238 62.061 62.300 -0.002 0.000 0.907 41 V CB 1.136 33.008 31.823 0.081 0.000 0.994 41 V HN 0.907 nan 8.190 nan 0.000 0.442 42 G N 1.085 109.958 108.800 0.122 0.000 2.634 42 G HA2 0.736 4.696 3.960 -0.000 0.000 0.309 42 G HA3 0.736 4.696 3.960 -0.000 0.000 0.309 42 G C -0.911 174.098 174.900 0.182 0.000 1.299 42 G CA -0.015 45.150 45.100 0.109 0.000 0.798 42 G HN 1.882 nan 8.290 nan 0.000 0.490 43 C N -1.573 117.795 119.300 0.114 0.000 3.318 43 C HA 0.808 5.268 4.460 -0.000 0.000 0.322 43 C C -0.702 174.307 174.990 0.032 0.000 1.398 43 C CA -1.089 57.994 59.018 0.109 0.000 1.339 43 C CB 0.631 28.430 27.740 0.097 0.000 1.668 43 C HN 0.782 nan 8.230 nan 0.000 0.462 44 I N 2.263 122.819 120.570 -0.023 0.000 2.361 44 I HA 0.322 4.492 4.170 -0.000 0.000 0.282 44 I C -2.313 173.772 176.117 -0.053 0.000 1.075 44 I CA -1.641 59.603 61.300 -0.093 0.000 1.205 44 I CB 0.962 38.779 38.000 -0.305 0.000 1.406 44 I HN 0.446 nan 8.210 nan 0.000 0.481 45 P HA 0.139 nan 4.420 nan 0.000 0.274 45 P C -0.698 176.629 177.300 0.046 0.000 1.291 45 P CA -0.031 63.065 63.100 -0.006 0.000 0.815 45 P CB 0.285 31.944 31.700 -0.068 0.000 0.897 46 E N 2.639 122.891 120.200 0.086 0.000 2.197 46 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 46 E C -0.993 175.738 176.600 0.219 0.000 0.995 46 E CA -0.455 56.025 56.400 0.134 0.000 0.808 46 E CB 1.488 31.253 29.700 0.109 0.000 1.093 46 E HN 0.503 nan 8.360 nan 0.000 0.394 47 W N 4.606 125.928 121.300 0.035 0.000 2.647 47 W HA 0.140 4.799 4.660 -0.000 0.000 0.328 47 W C -0.089 176.457 176.519 0.045 0.000 1.018 47 W CA -0.390 56.983 57.345 0.046 0.000 1.245 47 W CB 0.597 30.098 29.460 0.069 0.000 1.356 47 W HN 0.791 nan 8.180 nan 0.000 0.443 48 E N 1.900 121.900 120.200 -0.334 0.000 3.360 48 E HA -0.377 3.972 4.350 -0.000 0.000 0.397 48 E C 0.508 177.098 176.600 -0.018 0.000 1.549 48 E CA 1.850 58.138 56.400 -0.188 0.000 1.539 48 E CB -0.952 28.656 29.700 -0.154 0.000 1.621 48 E HN 0.456 nan 8.360 nan 0.000 0.465 49 N N 2.123 120.847 118.700 0.040 0.000 2.279 49 N HA 0.125 4.864 4.740 -0.000 0.000 0.226 49 N C -0.616 174.948 175.510 0.089 0.000 1.126 49 N CA 0.399 53.479 53.050 0.050 0.000 0.846 49 N CB 0.403 38.914 38.487 0.040 0.000 1.050 49 N HN 0.166 nan 8.380 nan 0.000 0.502 50 K N 0.375 120.857 120.400 0.137 0.000 2.238 50 K HA 0.566 4.885 4.320 -0.000 0.000 0.239 50 K C -0.237 176.457 176.600 0.156 0.000 0.987 50 K CA -0.877 55.501 56.287 0.151 0.000 0.857 50 K CB 2.660 35.267 32.500 0.177 0.000 1.154 50 K HN -0.195 nan 8.250 nan 0.000 0.439 51 V N -1.068 118.926 119.914 0.133 0.000 2.769 51 V HA 0.501 4.621 4.120 -0.000 0.000 0.312 51 V C -0.592 175.564 176.094 0.103 0.000 1.061 51 V CA -1.197 61.163 62.300 0.100 0.000 0.931 51 V CB 1.571 33.433 31.823 0.064 0.000 1.010 51 V HN 0.726 nan 8.190 nan 0.000 0.433 52 L N 4.572 125.815 121.223 0.034 0.000 2.281 52 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 52 L C -0.831 176.075 176.870 0.061 0.000 1.074 52 L CA -0.184 54.649 54.840 -0.012 0.000 0.817 52 L CB 0.507 42.422 42.059 -0.242 0.000 1.168 52 L HN 0.699 nan 8.230 nan 0.000 0.434 53 L N 4.308 125.657 121.223 0.210 0.000 2.319 53 L HA 0.595 4.934 4.340 -0.000 0.000 0.267 53 L C -0.893 176.268 176.870 0.485 0.000 1.011 53 L CA -0.839 54.174 54.840 0.288 0.000 0.818 53 L CB 2.105 44.288 42.059 0.207 0.000 1.316 53 L HN 0.579 nan 8.230 nan 0.000 0.432 54 C N 0.955 120.509 119.300 0.424 0.000 2.408 54 C HA 0.371 4.831 4.460 -0.000 0.000 0.321 54 C C 0.056 175.058 174.990 0.021 0.000 1.245 54 C CA -1.035 58.131 59.018 0.246 0.000 1.523 54 C CB 1.461 29.263 27.740 0.103 0.000 2.178 54 C HN 0.659 nan 8.230 nan 0.000 0.488 55 K N 2.937 123.055 120.400 -0.469 0.000 2.248 55 K HA 0.349 4.669 4.320 -0.000 0.000 0.281 55 K C 0.032 176.406 176.600 -0.377 0.000 1.054 55 K CA -0.228 55.527 56.287 -0.887 0.000 0.903 55 K CB 0.458 32.134 32.500 -1.374 0.000 1.077 55 K HN 0.697 nan 8.250 nan 0.000 0.474 56 R N 2.240 122.578 120.500 -0.270 0.000 2.590 56 R HA 0.061 4.401 4.340 -0.000 0.000 0.274 56 R C 0.572 176.807 176.300 -0.107 0.000 1.061 56 R CA 0.196 56.224 56.100 -0.119 0.000 1.081 56 R CB 0.856 31.119 30.300 -0.062 0.000 0.984 56 R HN 0.757 nan 8.270 nan 0.000 0.448 57 A N 3.873 126.661 122.820 -0.053 0.000 2.197 57 A HA 0.175 4.495 4.320 -0.000 0.000 0.210 57 A C 0.745 178.320 177.584 -0.016 0.000 1.180 57 A CA 0.046 52.060 52.037 -0.039 0.000 0.846 57 A CB 0.138 19.125 19.000 -0.023 0.000 0.884 57 A HN 0.708 nan 8.150 nan 0.000 0.487 58 I N -3.194 117.378 120.570 0.003 0.000 2.465 58 I HA 0.793 4.962 4.170 -0.000 0.000 0.291 58 I C 0.072 176.208 176.117 0.031 0.000 1.014 58 I CA -1.203 60.108 61.300 0.019 0.000 1.093 58 I CB 1.670 39.691 38.000 0.035 0.000 1.267 58 I HN 0.033 nan 8.210 nan 0.000 0.431 59 A N 7.182 130.009 122.820 0.011 0.000 2.547 59 A HA 0.441 4.761 4.320 -0.000 0.000 0.233 59 A C -2.022 175.587 177.584 0.042 0.000 1.067 59 A CA -0.559 51.474 52.037 -0.006 0.000 0.763 59 A CB -0.785 18.192 19.000 -0.038 0.000 1.007 59 A HN 0.762 nan 8.150 nan 0.000 0.506 60 P HA 0.315 nan 4.420 nan 0.000 0.276 60 P C -0.845 176.387 177.300 -0.113 0.000 1.244 60 P CA -0.115 62.891 63.100 -0.157 0.000 0.801 60 P CB 0.040 31.588 31.700 -0.253 0.000 1.006 61 Y N -2.727 117.550 120.300 -0.038 0.000 3.389 61 Y HA -0.241 4.309 4.550 -0.000 0.000 0.213 61 Y C 1.181 177.001 175.900 -0.133 0.000 1.272 61 Y CA 0.153 58.178 58.100 -0.126 0.000 1.444 61 Y CB -1.789 36.504 38.460 -0.279 0.000 1.445 61 Y HN 0.423 nan 8.280 nan 0.000 0.583 62 R N 1.443 121.944 120.500 0.003 0.000 2.619 62 R HA 0.214 4.554 4.340 -0.000 0.000 0.268 62 R C 1.434 177.699 176.300 -0.060 0.000 0.990 62 R CA 1.493 57.572 56.100 -0.035 0.000 1.092 62 R CB 0.056 30.336 30.300 -0.034 0.000 0.935 62 R HN 0.918 nan 8.270 nan 0.000 0.415 63 G N 2.348 111.069 108.800 -0.132 0.000 2.179 63 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 63 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 63 G C -0.283 174.470 174.900 -0.244 0.000 0.977 63 G CA 0.630 45.621 45.100 -0.183 0.000 0.641 63 G HN 0.544 nan 8.290 nan 0.000 0.533 64 K N -0.476 119.800 120.400 -0.207 0.000 2.095 64 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 64 K C -0.188 176.238 176.600 -0.291 0.000 0.977 64 K CA -1.119 55.053 56.287 -0.191 0.000 0.900 64 K CB 0.482 32.890 32.500 -0.153 0.000 1.060 64 K HN 0.251 nan 8.250 nan 0.000 0.449 65 W N -0.077 121.149 121.300 -0.123 0.000 2.448 65 W HA 0.530 5.190 4.660 -0.000 0.000 0.339 65 W C 0.607 177.055 176.519 -0.119 0.000 1.124 65 W CA -0.059 57.217 57.345 -0.114 0.000 1.262 65 W CB 1.590 30.936 29.460 -0.191 0.000 1.251 65 W HN 0.371 nan 8.180 nan 0.000 0.597 66 T N 1.469 116.134 114.554 0.185 0.000 2.739 66 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 66 T C -1.307 173.477 174.700 0.139 0.000 1.389 66 T CA -0.740 61.441 62.100 0.135 0.000 1.001 66 T CB 0.478 69.432 68.868 0.145 0.000 1.436 66 T HN 0.278 nan 8.240 nan 0.000 0.500 67 L N 2.682 123.978 121.223 0.123 0.000 2.399 67 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 67 L C -1.989 174.935 176.870 0.090 0.000 1.114 67 L CA -2.278 52.617 54.840 0.092 0.000 0.804 67 L CB 1.139 43.246 42.059 0.080 0.000 1.146 67 L HN 0.519 nan 8.230 nan 0.000 0.451 68 P HA 0.203 nan 4.420 nan 0.000 0.266 68 P C -1.092 176.231 177.300 0.039 0.000 1.215 68 P CA 0.089 63.208 63.100 0.031 0.000 0.763 68 P CB 0.786 32.482 31.700 -0.008 0.000 0.806 69 A N 2.621 125.457 122.820 0.027 0.000 2.594 69 A HA 0.810 5.130 4.320 -0.000 0.000 0.296 69 A C -0.611 176.922 177.584 -0.085 0.000 1.056 69 A CA 0.012 52.042 52.037 -0.011 0.000 0.693 69 A CB 1.427 20.455 19.000 0.048 0.000 1.278 69 A HN 0.698 nan 8.150 nan 0.000 0.408 70 G N -0.393 108.300 108.800 -0.179 0.000 2.430 70 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 70 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 70 G C -0.941 173.780 174.900 -0.298 0.000 1.330 70 G CA -0.678 44.264 45.100 -0.263 0.000 0.813 70 G HN 0.718 nan 8.290 nan 0.000 0.487 74 N N 0.529 119.235 118.700 0.010 0.000 2.467 74 N HA 0.198 4.938 4.740 -0.000 0.000 0.262 74 N C -0.374 175.138 175.510 0.005 0.000 1.234 74 N CA 0.127 53.180 53.050 0.006 0.000 0.952 74 N CB -0.026 38.463 38.487 0.002 0.000 1.158 74 N HN 0.585 nan 8.380 nan 0.000 0.463 75 N N -0.978 117.724 118.700 0.004 0.000 2.727 75 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 75 N C -1.160 174.350 175.510 -0.000 0.000 1.048 75 N CA 0.786 53.837 53.050 0.001 0.000 0.714 75 N CB -0.990 37.497 38.487 0.000 0.000 0.959 75 N HN 0.728 nan 8.380 nan 0.000 0.544 76 E N -1.741 118.459 120.200 0.001 0.000 2.408 76 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 76 E C -0.289 176.310 176.600 -0.002 0.000 0.935 76 E CA -0.850 55.548 56.400 -0.004 0.000 0.775 76 E CB 1.465 31.161 29.700 -0.006 0.000 1.277 76 E HN 0.090 nan 8.360 nan 0.000 0.455 77 T N -0.672 113.875 114.554 -0.011 0.000 2.816 77 T HA 0.252 4.602 4.350 -0.000 0.000 0.282 77 T C 1.409 176.103 174.700 -0.011 0.000 0.993 77 T CA -0.676 61.419 62.100 -0.008 0.000 0.994 77 T CB 0.567 69.424 68.868 -0.019 0.000 1.025 77 T HN 0.542 nan 8.240 nan 0.000 0.529 78 L N 1.246 122.480 121.223 0.018 0.000 2.046 78 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 78 L C 2.996 179.783 176.870 -0.139 0.000 1.077 78 L CA 1.590 56.463 54.840 0.055 0.000 0.747 78 L CB -0.777 41.433 42.059 0.253 0.000 0.896 78 L HN 0.801 nan 8.230 nan 0.000 0.432 79 V N -3.454 116.303 119.914 -0.262 0.000 2.548 79 V HA -0.200 3.919 4.120 -0.000 0.000 0.249 79 V C 2.135 178.070 176.094 -0.266 0.000 1.055 79 V CA 1.112 63.123 62.300 -0.481 0.000 1.065 79 V CB -0.604 30.973 31.823 -0.410 0.000 0.681 79 V HN 0.460 nan 8.190 nan 0.000 0.462 80 Q N 1.135 120.846 119.800 -0.149 0.000 2.084 80 Q HA -0.044 4.295 4.340 -0.000 0.000 0.202 80 Q C 2.391 178.343 176.000 -0.081 0.000 0.978 80 Q CA 1.893 57.639 55.803 -0.094 0.000 0.844 80 Q CB -0.666 28.038 28.738 -0.057 0.000 0.898 80 Q HN 0.767 nan 8.270 nan 0.000 0.426 81 G N 0.812 109.571 108.800 -0.069 0.000 2.446 81 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 81 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 81 G C 1.494 176.361 174.900 -0.055 0.000 1.168 81 G CA 1.023 46.098 45.100 -0.042 0.000 0.771 81 G HN 0.436 nan 8.290 nan 0.000 0.551 82 A N 1.122 123.883 122.820 -0.099 0.000 1.902 82 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 82 A C 2.831 180.366 177.584 -0.081 0.000 1.181 82 A CA 2.365 54.352 52.037 -0.082 0.000 0.623 82 A CB -0.828 18.086 19.000 -0.143 0.000 0.818 82 A HN 0.849 nan 8.150 nan 0.000 0.443 83 A N -0.378 122.375 122.820 -0.111 0.000 1.933 83 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 83 A C 2.269 179.818 177.584 -0.058 0.000 1.175 83 A CA 1.725 53.714 52.037 -0.081 0.000 0.628 83 A CB -0.491 18.458 19.000 -0.085 0.000 0.814 83 A HN 0.570 nan 8.150 nan 0.000 0.444 84 R N -0.538 119.931 120.500 -0.051 0.000 2.075 84 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 84 R C 1.837 178.119 176.300 -0.030 0.000 1.126 84 R CA 1.486 57.566 56.100 -0.035 0.000 0.963 84 R CB -0.225 30.059 30.300 -0.026 0.000 0.858 84 R HN 0.434 nan 8.270 nan 0.000 0.435 85 E N -0.032 120.150 120.200 -0.029 0.000 2.110 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 85 E C 1.893 178.475 176.600 -0.029 0.000 0.988 85 E CA 1.695 58.082 56.400 -0.023 0.000 0.804 85 E CB -0.181 29.506 29.700 -0.022 0.000 0.745 85 E HN 0.414 nan 8.360 nan 0.000 0.458 86 T N 1.827 116.356 114.554 -0.040 0.000 2.737 86 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 86 T C 1.920 176.575 174.700 -0.074 0.000 1.038 86 T CA 0.729 62.795 62.100 -0.057 0.000 1.144 86 T CB -0.289 68.541 68.868 -0.063 0.000 0.866 86 T HN 0.024 nan 8.240 nan 0.000 0.434 87 L N 1.370 122.554 121.223 -0.066 0.000 2.042 87 L HA -0.070 4.269 4.340 -0.000 0.000 0.210 87 L C 2.317 179.142 176.870 -0.075 0.000 1.076 87 L CA 1.788 56.584 54.840 -0.074 0.000 0.749 87 L CB -0.633 41.395 42.059 -0.051 0.000 0.893 87 L HN 0.278 nan 8.230 nan 0.000 0.432 88 E N -0.968 119.204 120.200 -0.047 0.000 2.106 88 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 88 E C 1.985 178.568 176.600 -0.029 0.000 0.984 88 E CA 1.356 57.739 56.400 -0.029 0.000 0.806 88 E CB 0.002 29.696 29.700 -0.010 0.000 0.750 88 E HN 0.615 nan 8.360 nan 0.000 0.458 89 E N -0.507 119.674 120.200 -0.032 0.000 2.190 89 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 89 E C 1.185 177.766 176.600 -0.032 0.000 0.978 89 E CA 0.701 57.091 56.400 -0.018 0.000 0.839 89 E CB 0.468 30.165 29.700 -0.004 0.000 0.787 89 E HN 0.126 nan 8.360 nan 0.000 0.473 90 A N 0.518 123.292 122.820 -0.077 0.000 2.600 90 A HA 0.125 4.445 4.320 -0.000 0.000 0.252 90 A C 0.191 177.660 177.584 -0.191 0.000 1.200 90 A CA -0.413 51.566 52.037 -0.096 0.000 0.981 90 A CB 0.230 19.144 19.000 -0.142 0.000 1.207 90 A HN 0.085 nan 8.150 nan 0.000 0.577 91 N N -0.263 118.273 118.700 -0.273 0.000 2.710 91 N HA -0.197 4.542 4.740 -0.000 0.000 0.249 91 N C 0.098 175.456 175.510 -0.254 0.000 1.059 91 N CA 0.973 53.763 53.050 -0.433 0.000 0.720 91 N CB -0.936 36.827 38.487 -1.207 0.000 0.983 91 N HN 0.854 nan 8.380 nan 0.000 0.544 92 A N 0.584 123.316 122.820 -0.147 0.000 2.342 92 A HA 0.670 4.990 4.320 -0.000 0.000 0.323 92 A C 0.213 177.761 177.584 -0.061 0.000 1.125 92 A CA -0.619 51.363 52.037 -0.091 0.000 0.785 92 A CB 1.189 20.047 19.000 -0.237 0.000 1.221 92 A HN 0.258 nan 8.150 nan 0.000 0.463 93 R N 0.600 121.094 120.500 -0.011 0.000 2.265 93 R HA 0.531 4.871 4.340 -0.000 0.000 0.319 93 R C -0.468 175.843 176.300 0.018 0.000 1.006 93 R CA -0.304 55.799 56.100 0.005 0.000 0.880 93 R CB 1.488 31.806 30.300 0.030 0.000 1.077 93 R HN 0.673 nan 8.270 nan 0.000 0.454 94 V N -0.980 118.934 119.914 0.000 0.000 2.823 94 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 94 V C -0.488 175.607 176.094 0.001 0.000 1.072 94 V CA -1.032 61.273 62.300 0.009 0.000 0.937 94 V CB 2.001 33.816 31.823 -0.014 0.000 1.013 94 V HN 0.783 nan 8.190 nan 0.000 0.430 95 E N 3.352 123.561 120.200 0.014 0.000 2.146 95 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 95 E C -0.889 175.705 176.600 -0.010 0.000 0.989 95 E CA -0.846 55.554 56.400 -0.000 0.000 0.799 95 E CB 1.245 30.955 29.700 0.017 0.000 1.088 95 E HN 0.680 nan 8.360 nan 0.000 0.397 96 I N 4.846 125.385 120.570 -0.052 0.000 2.441 96 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 96 I C 1.092 177.208 176.117 -0.000 0.000 1.049 96 I CA 0.273 61.527 61.300 -0.075 0.000 1.381 96 I CB 0.685 38.519 38.000 -0.276 0.000 1.409 96 I HN 0.680 nan 8.210 nan 0.000 0.523 97 R N 3.450 124.005 120.500 0.092 0.000 2.893 97 R HA 0.372 4.712 4.340 -0.000 0.000 0.159 97 R C -0.408 176.044 176.300 0.254 0.000 1.366 97 R CA -0.818 55.363 56.100 0.134 0.000 0.929 97 R CB 0.181 30.549 30.300 0.114 0.000 1.796 97 R HN 0.421 nan 8.270 nan 0.000 0.464 98 E N 1.493 121.831 120.200 0.231 0.000 2.392 98 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 98 E C -0.820 175.943 176.600 0.271 0.000 1.024 98 E CA -0.257 56.286 56.400 0.238 0.000 0.903 98 E CB 0.335 30.150 29.700 0.192 0.000 0.963 98 E HN 0.125 nan 8.360 nan 0.000 0.432 99 L N 3.804 125.085 121.223 0.096 0.000 2.499 99 L HA -0.050 4.290 4.340 -0.000 0.000 0.273 99 L C -0.151 176.803 176.870 0.141 0.000 1.195 99 L CA 0.835 55.518 54.840 -0.262 0.000 0.882 99 L CB 0.093 41.871 42.059 -0.468 0.000 1.133 99 L HN 0.678 nan 8.230 nan 0.000 0.483 100 Y N 4.829 125.156 120.300 0.046 0.000 2.609 100 Y HA 0.626 5.176 4.550 -0.000 0.000 0.281 100 Y C 0.247 176.181 175.900 0.056 0.000 1.132 100 Y CA 0.355 58.553 58.100 0.164 0.000 1.264 100 Y CB 0.361 38.866 38.460 0.074 0.000 1.325 100 Y HN 0.615 nan 8.280 nan 0.000 0.514 101 A N 0.640 123.288 122.820 -0.286 0.000 2.398 101 A HA 0.694 5.014 4.320 -0.000 0.000 0.301 101 A C -1.964 175.487 177.584 -0.222 0.000 1.041 101 A CA -0.507 51.201 52.037 -0.549 0.000 0.711 101 A CB 1.364 20.131 19.000 -0.389 0.000 1.240 101 A HN -0.027 nan 8.150 nan 0.000 0.420 102 V N 2.725 122.425 119.914 -0.358 0.000 2.444 102 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 102 V C -1.326 174.643 176.094 -0.207 0.000 1.022 102 V CA -0.302 61.924 62.300 -0.122 0.000 0.850 102 V CB 0.994 32.811 31.823 -0.011 0.000 0.992 102 V HN 0.806 nan 8.190 nan 0.000 0.426 103 Y N 1.899 122.153 120.300 -0.077 0.000 2.376 103 Y HA 0.492 5.041 4.550 -0.000 0.000 0.340 103 Y C 0.647 176.559 175.900 0.021 0.000 0.965 103 Y CA -0.327 57.742 58.100 -0.051 0.000 1.078 103 Y CB 2.369 40.791 38.460 -0.063 0.000 1.193 103 Y HN 0.560 nan 8.280 nan 0.000 0.452 104 S N 4.752 120.517 115.700 0.108 0.000 2.457 104 S HA 0.498 4.967 4.470 -0.000 0.000 0.289 104 S C -0.457 174.231 174.600 0.147 0.000 1.163 104 S CA -0.689 57.575 58.200 0.106 0.000 1.078 104 S CB 0.324 63.554 63.200 0.050 0.000 0.987 104 S HN 0.494 nan 8.310 nan 0.000 0.482 105 L N 5.326 126.618 121.223 0.116 0.000 2.506 105 L HA 0.295 4.635 4.340 -0.000 0.000 0.247 105 L C -1.785 175.053 176.870 -0.054 0.000 1.141 105 L CA -1.803 53.074 54.840 0.061 0.000 0.973 105 L CB 1.051 43.086 42.059 -0.039 0.000 1.319 105 L HN 0.422 nan 8.230 nan 0.000 0.455 106 P HA -0.176 nan 4.420 nan 0.000 0.219 106 P C 1.406 178.743 177.300 0.062 0.000 1.150 106 P CA 1.309 64.459 63.100 0.082 0.000 0.814 106 P CB -0.121 31.648 31.700 0.116 0.000 0.787 107 H N 0.802 119.903 119.070 0.052 0.000 2.457 107 H HA -0.060 4.495 4.556 -0.000 0.000 0.297 107 H C 1.509 176.871 175.328 0.057 0.000 1.092 107 H CA 1.300 57.378 56.048 0.050 0.000 1.309 107 H CB -1.130 28.660 29.762 0.047 0.000 1.382 107 H HN 0.281 nan 8.280 nan 0.000 0.535 108 I N -2.683 117.654 120.570 -0.388 0.000 4.050 108 I HA 0.355 4.525 4.170 -0.000 0.000 0.327 108 I C -0.075 175.989 176.117 -0.088 0.000 1.473 108 I CA -0.527 60.655 61.300 -0.198 0.000 1.124 108 I CB 0.531 38.392 38.000 -0.230 0.000 1.129 108 I HN -0.132 nan 8.210 nan 0.000 0.428 109 S N 1.482 117.142 115.700 -0.065 0.000 3.628 109 S HA -0.192 4.278 4.470 -0.000 0.000 0.373 109 S C -0.010 174.606 174.600 0.027 0.000 0.968 109 S CA 0.828 59.030 58.200 0.003 0.000 1.215 109 S CB -1.557 61.659 63.200 0.026 0.000 0.912 109 S HN 0.806 nan 8.310 nan 0.000 0.495 110 Q N -0.538 119.274 119.800 0.020 0.000 2.394 110 Q HA 0.725 5.064 4.340 -0.000 0.000 0.273 110 Q C -0.706 175.353 176.000 0.099 0.000 1.089 110 Q CA -0.889 54.955 55.803 0.069 0.000 0.812 110 Q CB 2.395 31.188 28.738 0.091 0.000 1.353 110 Q HN 0.226 nan 8.270 nan 0.000 0.438 111 V N 2.277 122.246 119.914 0.092 0.000 2.531 111 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 111 V C -1.224 174.933 176.094 0.104 0.000 1.034 111 V CA -0.658 61.712 62.300 0.117 0.000 0.865 111 V CB 0.843 32.708 31.823 0.070 0.000 0.995 111 V HN 0.656 nan 8.190 nan 0.000 0.424 115 F N 1.955 121.960 119.950 0.092 0.000 2.379 115 F HA 0.503 5.030 4.527 -0.000 0.000 0.332 115 F C 0.920 176.735 175.800 0.024 0.000 1.096 115 F CA -0.320 57.730 58.000 0.084 0.000 1.105 115 F CB 1.191 40.221 39.000 0.049 0.000 1.189 115 F HN 0.405 nan 8.300 nan 0.000 0.515 116 R N 1.938 122.565 120.500 0.211 0.000 2.643 116 R HA 0.615 4.955 4.340 -0.000 0.000 0.270 116 R C -1.155 175.210 176.300 0.108 0.000 1.061 116 R CA -0.027 56.108 56.100 0.058 0.000 1.107 116 R CB 0.389 30.743 30.300 0.090 0.000 0.999 116 R HN 0.825 nan 8.270 nan 0.000 0.460 117 A N 3.643 126.490 122.820 0.046 0.000 2.594 117 A HA 0.320 4.640 4.320 -0.000 0.000 0.295 117 A C -1.525 176.089 177.584 0.050 0.000 1.071 117 A CA -0.853 51.213 52.037 0.049 0.000 0.685 117 A CB 1.579 20.596 19.000 0.028 0.000 1.285 117 A HN 0.727 nan 8.150 nan 0.000 0.405 118 K N 1.974 122.407 120.400 0.054 0.000 2.281 118 K HA 0.456 4.776 4.320 -0.000 0.000 0.272 118 K C -0.986 175.676 176.600 0.103 0.000 1.048 118 K CA -0.624 55.706 56.287 0.071 0.000 0.898 118 K CB 0.567 33.097 32.500 0.050 0.000 1.128 118 K HN 0.638 nan 8.250 nan 0.000 0.460 119 L N 5.630 126.953 121.223 0.166 0.000 2.499 119 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 119 L C 0.426 177.509 176.870 0.354 0.000 1.195 119 L CA 0.680 55.657 54.840 0.228 0.000 0.882 119 L CB 0.530 42.764 42.059 0.293 0.000 1.133 119 L HN 0.805 nan 8.230 nan 0.000 0.483 120 L N 3.068 124.446 121.223 0.259 0.000 2.513 120 L HA 0.281 4.621 4.340 -0.000 0.000 0.222 120 L C -0.274 176.800 176.870 0.339 0.000 1.096 120 L CA 0.077 55.075 54.840 0.265 0.000 0.857 120 L CB -0.205 41.938 42.059 0.142 0.000 1.026 120 L HN 0.839 nan 8.230 nan 0.000 0.469 121 D N -2.693 117.862 120.400 0.258 0.000 2.692 121 D HA 0.223 4.863 4.640 -0.000 0.000 0.290 121 D C -0.107 176.123 176.300 -0.117 0.000 1.281 121 D CA -0.719 53.341 54.000 0.100 0.000 0.804 121 D CB 0.646 41.503 40.800 0.095 0.000 1.331 121 D HN -0.226 nan 8.370 nan 0.000 0.432 122 L N -0.407 120.640 121.223 -0.293 0.000 2.667 122 L HA 0.277 4.617 4.340 -0.000 0.000 0.232 122 L C -0.020 176.652 176.870 -0.330 0.000 1.138 122 L CA -0.064 54.559 54.840 -0.361 0.000 0.921 122 L CB -0.018 41.690 42.059 -0.585 0.000 1.180 122 L HN 0.346 nan 8.230 nan 0.000 0.487 123 D N 1.521 121.866 120.400 -0.092 0.000 3.085 123 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 123 D C -0.012 176.361 176.300 0.122 0.000 1.232 123 D CA 0.161 54.150 54.000 -0.019 0.000 0.913 123 D CB -0.237 40.594 40.800 0.051 0.000 1.108 123 D HN 0.113 nan 8.370 nan 0.000 0.468 124 F N 0.106 120.079 119.950 0.038 0.000 2.594 124 F HA 0.825 5.352 4.527 -0.000 0.000 0.335 124 F C -0.628 175.242 175.800 0.116 0.000 1.058 124 F CA -1.669 56.272 58.000 -0.098 0.000 0.981 124 F CB 1.083 39.990 39.000 -0.156 0.000 1.289 124 F HN -0.125 nan 8.300 nan 0.000 0.490 125 F N -3.144 116.962 119.950 0.259 0.000 2.793 125 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 125 F C -3.417 172.466 175.800 0.138 0.000 1.147 125 F CA -2.665 55.411 58.000 0.127 0.000 0.930 125 F CB 0.216 39.224 39.000 0.014 0.000 1.277 125 F HN 0.285 nan 8.300 nan 0.000 0.443 126 P HA 0.246 nan 4.420 nan 0.000 0.264 126 P C 0.241 177.619 177.300 0.131 0.000 1.193 126 P CA 0.513 63.701 63.100 0.146 0.000 0.763 126 P CB 0.660 32.437 31.700 0.129 0.000 0.810 127 G N 2.202 111.029 108.800 0.044 0.000 2.621 127 G HA2 0.093 4.053 3.960 -0.000 0.000 0.271 127 G HA3 0.093 4.053 3.960 -0.000 0.000 0.271 127 G C 0.983 175.914 174.900 0.051 0.000 1.236 127 G CA -0.584 44.543 45.100 0.046 0.000 0.958 127 G HN 0.461 nan 8.290 nan 0.000 0.512 128 I N -0.671 119.926 120.570 0.046 0.000 2.315 128 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 128 I C 2.418 178.551 176.117 0.027 0.000 1.125 128 I CA 1.665 62.987 61.300 0.037 0.000 1.392 128 I CB -0.064 37.956 38.000 0.033 0.000 1.065 128 I HN 0.679 nan 8.210 nan 0.000 0.424 129 E N -0.389 119.827 120.200 0.026 0.000 2.478 129 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 129 E C 0.292 176.897 176.600 0.009 0.000 1.046 129 E CA 0.180 56.594 56.400 0.023 0.000 0.870 129 E CB 0.042 29.761 29.700 0.032 0.000 0.818 129 E HN 0.339 nan 8.360 nan 0.000 0.527 130 S N 0.036 115.740 115.700 0.008 0.000 2.482 130 S HA 0.305 4.775 4.470 -0.000 0.000 0.303 130 S C 0.744 175.333 174.600 -0.018 0.000 1.091 130 S CA -0.625 57.568 58.200 -0.011 0.000 1.057 130 S CB 1.535 64.743 63.200 0.014 0.000 1.031 130 S HN 0.078 nan 8.310 nan 0.000 0.485 131 L N 1.688 122.869 121.223 -0.069 0.000 2.095 131 L HA 0.141 4.481 4.340 -0.000 0.000 0.204 131 L C 0.974 177.825 176.870 -0.032 0.000 1.080 131 L CA 0.929 55.730 54.840 -0.064 0.000 0.759 131 L CB -0.022 41.963 42.059 -0.122 0.000 0.914 131 L HN 0.750 nan 8.230 nan 0.000 0.439 132 E N -0.773 119.391 120.200 -0.059 0.000 2.423 132 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 132 E C -1.225 175.460 176.600 0.141 0.000 1.030 132 E CA -0.968 55.462 56.400 0.050 0.000 0.812 132 E CB 2.313 32.064 29.700 0.085 0.000 1.313 132 E HN -0.166 nan 8.360 nan 0.000 0.456 133 V N -1.082 118.998 119.914 0.276 0.000 2.686 133 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 133 V C -0.758 175.604 176.094 0.447 0.000 1.065 133 V CA -0.641 61.886 62.300 0.380 0.000 0.894 133 V CB 1.295 33.308 31.823 0.316 0.000 1.004 133 V HN 1.036 nan 8.190 nan 0.000 0.424 134 R N 3.811 124.557 120.500 0.410 0.000 2.733 134 R HA 0.753 5.093 4.340 -0.000 0.000 0.272 134 R C -1.896 174.431 176.300 0.046 0.000 1.029 134 R CA -1.136 55.089 56.100 0.209 0.000 0.888 134 R CB 1.754 32.007 30.300 -0.078 0.000 1.251 134 R HN 0.645 nan 8.270 nan 0.000 0.464 135 L N 1.274 122.467 121.223 -0.050 0.000 2.325 135 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 135 L C -0.931 175.769 176.870 -0.284 0.000 1.054 135 L CA -0.613 54.207 54.840 -0.034 0.000 0.804 135 L CB 0.872 42.965 42.059 0.057 0.000 1.200 135 L HN 0.463 nan 8.230 nan 0.000 0.436 136 F N 0.158 120.057 119.950 -0.086 0.000 2.529 136 F HA 0.507 5.034 4.527 -0.000 0.000 0.320 136 F C 0.918 176.672 175.800 -0.077 0.000 1.118 136 F CA -0.636 57.279 58.000 -0.142 0.000 0.915 136 F CB 1.861 40.692 39.000 -0.282 0.000 1.161 136 F HN 0.467 nan 8.300 nan 0.000 0.445 137 G N 1.121 109.988 108.800 0.111 0.000 2.667 137 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 137 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 137 G C 0.747 175.700 174.900 0.088 0.000 1.212 137 G CA -0.233 44.924 45.100 0.095 0.000 0.874 137 G HN 0.856 nan 8.290 nan 0.000 0.561 138 E N -0.535 119.727 120.200 0.102 0.000 2.110 138 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 138 E C 2.111 178.809 176.600 0.163 0.000 0.988 138 E CA 1.098 57.585 56.400 0.145 0.000 0.804 138 E CB 0.051 29.866 29.700 0.191 0.000 0.745 138 E HN 0.446 nan 8.360 nan 0.000 0.458 139 Q N 0.151 120.031 119.800 0.132 0.000 2.436 139 Q HA -0.090 4.250 4.340 -0.000 0.000 0.209 139 Q C 1.368 177.405 176.000 0.061 0.000 0.965 139 Q CA 0.878 56.752 55.803 0.119 0.000 0.910 139 Q CB 0.175 28.970 28.738 0.094 0.000 0.980 139 Q HN 0.513 nan 8.270 nan 0.000 0.491 140 E N 0.126 120.348 120.200 0.037 0.000 2.318 140 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 140 E C 0.186 176.722 176.600 -0.107 0.000 0.998 140 E CA -0.239 56.191 56.400 0.050 0.000 0.859 140 E CB 0.327 30.127 29.700 0.167 0.000 0.812 140 E HN 0.270 nan 8.360 nan 0.000 0.492 141 I N 4.570 124.896 120.570 -0.406 0.000 2.742 141 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 141 I C -1.977 173.508 176.117 -1.053 0.000 1.186 141 I CA -1.135 59.526 61.300 -1.066 0.000 1.417 141 I CB 0.237 37.323 38.000 -1.523 0.000 1.377 141 I HN -0.159 nan 8.210 nan 0.000 0.556 142 P HA 0.035 nan 4.420 nan 0.000 0.247 142 P C 0.115 177.210 177.300 -0.341 0.000 1.756 142 P CA -0.229 62.579 63.100 -0.487 0.000 1.117 142 P CB -0.074 31.383 31.700 -0.404 0.000 1.869 143 W N 1.659 122.914 121.300 -0.075 0.000 2.364 143 W HA -0.118 4.542 4.660 -0.000 0.000 0.281 143 W C 1.711 178.273 176.519 0.071 0.000 1.219 143 W CA 0.387 57.750 57.345 0.030 0.000 1.220 143 W CB -0.919 28.588 29.460 0.079 0.000 1.127 143 W HN 0.234 nan 8.180 nan 0.000 0.556 144 N N -0.292 118.528 118.700 0.199 0.000 2.467 144 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 144 N C 0.297 175.831 175.510 0.040 0.000 1.106 144 N CA 1.047 54.154 53.050 0.096 0.000 0.892 144 N CB -0.209 38.322 38.487 0.072 0.000 0.969 144 N HN 0.195 nan 8.380 nan 0.000 0.454 145 D N 0.139 120.570 120.400 0.051 0.000 2.462 145 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 145 D C 0.259 176.593 176.300 0.058 0.000 1.173 145 D CA -0.142 53.896 54.000 0.064 0.000 0.831 145 D CB 1.071 41.970 40.800 0.166 0.000 1.001 145 D HN 0.187 nan 8.370 nan 0.000 0.499 146 I N 1.354 121.939 120.570 0.026 0.000 2.471 146 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 146 I C 1.734 177.741 176.117 -0.184 0.000 1.079 146 I CA -0.428 60.873 61.300 0.001 0.000 1.398 146 I CB 1.703 39.773 38.000 0.116 0.000 1.403 146 I HN -0.101 nan 8.210 nan 0.000 0.530 147 A N 7.280 129.904 122.820 -0.327 0.000 1.859 147 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 147 A C 0.588 177.609 177.584 -0.937 0.000 1.198 147 A CA 1.559 53.115 52.037 -0.802 0.000 0.629 147 A CB -0.294 18.098 19.000 -1.013 0.000 0.830 147 A HN 0.544 nan 8.150 nan 0.000 0.446 148 F N -1.939 117.925 119.950 -0.144 0.000 2.469 148 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 148 F C 1.163 176.891 175.800 -0.119 0.000 1.103 148 F CA -1.031 56.887 58.000 -0.137 0.000 0.979 148 F CB 1.424 40.361 39.000 -0.104 0.000 1.137 148 F HN 0.173 nan 8.300 nan 0.000 0.463 149 R N 1.110 121.645 120.500 0.060 0.000 2.105 149 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 149 R C 1.830 178.080 176.300 -0.084 0.000 1.135 149 R CA 1.433 57.534 56.100 0.001 0.000 0.967 149 R CB -0.218 30.067 30.300 -0.025 0.000 0.861 149 R HN 0.612 nan 8.270 nan 0.000 0.442 150 V N 0.801 120.582 119.914 -0.221 0.000 2.759 150 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 150 V C 1.877 177.688 176.094 -0.472 0.000 1.080 150 V CA 1.268 63.223 62.300 -0.575 0.000 1.101 150 V CB -0.166 31.143 31.823 -0.857 0.000 0.698 150 V HN 0.308 nan 8.190 nan 0.000 0.477 151 I N -0.365 120.104 120.570 -0.168 0.000 2.385 151 I HA -0.059 4.110 4.170 -0.000 0.000 0.244 151 I C 2.307 178.451 176.117 0.045 0.000 1.089 151 I CA 1.877 63.166 61.300 -0.020 0.000 1.410 151 I CB -1.663 36.400 38.000 0.104 0.000 1.117 151 I HN 0.491 nan 8.210 nan 0.000 0.429 152 H N 1.594 120.671 119.070 0.011 0.000 2.289 152 H HA -0.211 4.345 4.556 -0.000 0.000 0.296 152 H C 1.757 177.139 175.328 0.090 0.000 1.091 152 H CA 2.529 58.637 56.048 0.101 0.000 1.274 152 H CB 0.119 29.921 29.762 0.066 0.000 1.364 152 H HN 0.200 nan 8.280 nan 0.000 0.490 153 D N 0.600 121.079 120.400 0.132 0.000 2.078 153 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 153 D C -0.446 175.915 176.300 0.102 0.000 0.990 153 D CA 1.748 55.813 54.000 0.109 0.000 0.827 153 D CB -1.537 39.341 40.800 0.129 0.000 0.975 153 D HN 0.454 nan 8.370 nan 0.000 0.451 154 P HA -0.109 nan 4.420 nan 0.000 0.218 154 P C 1.812 179.321 177.300 0.348 0.000 1.149 154 P CA 0.765 64.086 63.100 0.368 0.000 0.817 154 P CB 0.089 31.979 31.700 0.318 0.000 0.785 155 L N 0.337 121.672 121.223 0.187 0.000 2.056 155 L HA -0.057 4.282 4.340 -0.000 0.000 0.207 155 L C 2.534 179.545 176.870 0.235 0.000 1.078 155 L CA 1.947 56.910 54.840 0.205 0.000 0.749 155 L CB -1.154 41.011 42.059 0.176 0.000 0.901 155 L HN -0.196 nan 8.230 nan 0.000 0.433 156 K N -0.812 119.601 120.400 0.023 0.000 2.097 156 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 156 K C 2.409 178.923 176.600 -0.144 0.000 1.050 156 K CA 1.283 57.374 56.287 -0.327 0.000 0.938 156 K CB -0.066 31.968 32.500 -0.777 0.000 0.718 156 K HN 0.248 nan 8.250 nan 0.000 0.442 157 R N -0.555 119.940 120.500 -0.009 0.000 2.075 157 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 157 R C 0.884 177.229 176.300 0.076 0.000 1.126 157 R CA 0.804 56.923 56.100 0.031 0.000 0.963 157 R CB -0.292 30.067 30.300 0.100 0.000 0.858 157 R HN 0.113 nan 8.270 nan 0.000 0.435 161 E N 1.681 121.734 120.200 -0.246 0.000 2.204 161 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 161 E C 1.904 178.358 176.600 -0.243 0.000 0.989 161 E CA 1.135 57.386 56.400 -0.248 0.000 0.824 161 E CB -0.090 29.530 29.700 -0.132 0.000 0.756 161 E HN 0.154 nan 8.360 nan 0.000 0.477 162 R N -0.152 120.119 120.500 -0.381 0.000 2.313 162 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 162 R C 0.941 177.096 176.300 -0.242 0.000 0.958 162 R CA 0.684 56.566 56.100 -0.364 0.000 1.047 162 R CB -0.302 29.639 30.300 -0.599 0.000 0.955 162 R HN 0.273 nan 8.270 nan 0.000 0.481 163 H N -0.315 118.715 119.070 -0.066 0.000 2.524 163 H HA 0.033 4.588 4.556 -0.000 0.000 0.282 163 H C 0.830 176.303 175.328 0.241 0.000 1.016 163 H CA 1.356 57.452 56.048 0.081 0.000 1.270 163 H CB 0.159 29.995 29.762 0.123 0.000 1.394 163 H HN 0.490 nan 8.280 nan 0.000 0.568 164 H N -0.844 118.251 119.070 0.041 0.000 2.755 164 H HA 0.323 4.879 4.556 -0.000 0.000 0.273 164 H C 0.723 176.049 175.328 -0.004 0.000 1.055 164 H CA -0.210 55.850 56.048 0.020 0.000 1.191 164 H CB 1.135 30.906 29.762 0.015 0.000 1.536 164 H HN 0.433 nan 8.280 nan 0.000 0.529 165 G N 1.142 109.995 108.800 0.088 0.000 2.353 165 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.615 165 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.615 165 G C -1.151 173.750 174.900 0.002 0.000 1.280 165 G CA -1.031 44.092 45.100 0.037 0.000 1.000 165 G HN 0.235 nan 8.290 nan 0.000 0.516 166 Q N 0.750 120.561 119.800 0.018 0.000 2.262 166 Q HA 0.388 4.728 4.340 -0.000 0.000 0.272 166 Q C -1.866 174.168 176.000 0.057 0.000 1.076 166 Q CA -1.106 54.712 55.803 0.025 0.000 0.905 166 Q CB 0.206 28.983 28.738 0.064 0.000 1.182 166 Q HN 0.314 nan 8.270 nan 0.000 0.390 167 P HA -0.031 nan 4.420 nan 0.000 0.264 167 P C -1.385 176.110 177.300 0.325 0.000 1.183 167 P CA 0.137 63.319 63.100 0.137 0.000 0.763 167 P CB 0.690 32.411 31.700 0.035 0.000 0.807 168 A N 3.774 126.766 122.820 0.286 0.000 2.327 168 A HA 0.365 4.685 4.320 -0.000 0.000 0.283 168 A C -0.158 177.610 177.584 0.305 0.000 1.127 168 A CA -0.573 51.619 52.037 0.260 0.000 0.810 168 A CB -0.260 18.832 19.000 0.154 0.000 1.066 168 A HN 0.587 nan 8.150 nan 0.000 0.492 169 F N 3.111 123.135 119.950 0.122 0.000 2.629 169 F HA 0.345 4.872 4.527 -0.000 0.000 0.377 169 F C 0.643 176.429 175.800 -0.022 0.000 1.101 169 F CA 1.231 59.220 58.000 -0.018 0.000 1.301 169 F CB 0.294 39.276 39.000 -0.030 0.000 1.062 169 F HN 0.811 nan 8.300 nan 0.000 0.583 170 H N 3.855 122.133 119.070 -1.320 0.000 2.985 170 H HA 0.659 5.215 4.556 -0.000 0.000 0.360 170 H C -2.124 172.432 175.328 -1.287 0.000 1.221 170 H CA -1.513 53.857 56.048 -1.130 0.000 1.121 170 H CB 1.344 30.765 29.762 -0.569 0.000 1.854 170 H HN 0.718 nan 8.280 nan 0.000 0.551 171 L N 2.041 122.766 121.223 -0.829 0.000 2.296 171 L HA 0.708 5.048 4.340 -0.000 0.000 0.286 171 L C 0.147 176.644 176.870 -0.622 0.000 1.023 171 L CA 0.132 54.577 54.840 -0.658 0.000 0.812 171 L CB 1.368 43.243 42.059 -0.305 0.000 1.223 171 L HN 0.995 nan 8.230 nan 0.000 0.421 172 G N 4.846 113.050 108.800 -0.994 0.000 2.600 172 G HA2 0.752 4.712 3.960 -0.000 0.000 0.303 172 G HA3 0.752 4.712 3.960 -0.000 0.000 0.303 172 G C -1.333 173.220 174.900 -0.578 0.000 1.253 172 G CA -0.544 43.910 45.100 -1.077 0.000 0.974 172 G HN 0.517 nan 8.290 nan 0.000 0.483 173 I N 0.050 120.498 120.570 -0.203 0.000 2.569 173 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 173 I C -1.021 175.197 176.117 0.168 0.000 1.088 173 I CA -0.533 60.785 61.300 0.030 0.000 1.047 173 I CB 2.543 40.548 38.000 0.008 0.000 1.237 173 I HN 0.181 nan 8.210 nan 0.000 0.421 174 I N 5.567 126.277 120.570 0.233 0.000 2.389 174 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 174 I C -0.338 175.882 176.117 0.171 0.000 0.999 174 I CA -0.167 61.243 61.300 0.184 0.000 1.129 174 I CB 1.522 39.625 38.000 0.171 0.000 1.288 174 I HN 0.576 nan 8.210 nan 0.000 0.444 175 N N 4.718 123.426 118.700 0.013 0.000 2.478 175 N HA 0.340 5.079 4.740 -0.000 0.000 0.275 175 N C -0.105 175.120 175.510 -0.474 0.000 1.221 175 N CA -0.888 52.094 53.050 -0.114 0.000 0.979 175 N CB 0.720 39.181 38.487 -0.043 0.000 1.202 175 N HN 0.353 nan 8.380 nan 0.000 0.564 176 K N 0.000 120.048 120.400 -0.586 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 55.934 56.287 -0.589 0.000 0.838 176 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543