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 821p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 T N 3.747 118.222 114.554 -0.133 0.000 2.902 2 T HA 0.070 nan 4.350 nan 0.000 0.301 2 T C -0.724 173.777 174.700 -0.331 0.000 1.012 2 T CA 0.872 62.812 62.100 -0.267 0.000 1.151 2 T CB 0.167 68.845 68.868 -0.316 0.000 0.946 2 T HN 0.346 8.528 8.240 -0.096 0.000 0.542 3 E N 3.396 123.380 120.200 -0.359 0.000 2.195 3 E HA 0.630 nan 4.350 nan 0.000 0.271 3 E C -1.105 175.256 176.600 -0.398 0.000 0.923 3 E CA -1.240 55.002 56.400 -0.264 0.000 0.790 3 E CB 2.918 32.544 29.700 -0.123 0.000 1.155 3 E HN 0.043 8.204 8.360 -0.332 0.000 0.402 4 Y N 2.059 122.355 120.300 -0.007 0.000 2.328 4 Y HA 0.091 nan 4.550 nan 0.000 0.336 4 Y C -1.471 174.417 175.900 -0.019 0.000 0.960 4 Y CA -1.273 56.820 58.100 -0.011 0.000 1.134 4 Y CB 2.245 40.706 38.460 0.001 0.000 1.166 4 Y HN 0.831 9.146 8.280 0.059 0.000 0.464 5 K N 5.167 125.616 120.400 0.082 0.000 2.266 5 K HA 0.470 nan 4.320 nan 0.000 0.274 5 K C -1.742 174.827 176.600 -0.053 0.000 1.090 5 K CA -1.142 55.151 56.287 0.009 0.000 0.925 5 K CB 0.512 33.001 32.500 -0.018 0.000 1.225 5 K HN 0.204 8.782 8.250 0.079 -0.281 0.458 6 L N 5.447 126.651 121.223 -0.033 0.000 2.322 6 L HA 0.767 nan 4.340 nan 0.000 0.279 6 L C -1.474 175.308 176.870 -0.146 0.000 1.036 6 L CA -1.028 53.756 54.840 -0.092 0.000 0.807 6 L CB 2.149 44.238 42.059 0.050 0.000 1.226 6 L HN 0.670 8.910 8.230 0.015 0.000 0.433 7 V N 2.191 121.936 119.914 -0.282 0.000 2.588 7 V HA 0.599 nan 4.120 nan 0.000 0.304 7 V C -1.197 174.841 176.094 -0.093 0.000 1.042 7 V CA -1.168 61.010 62.300 -0.203 0.000 0.877 7 V CB 2.353 34.039 31.823 -0.228 0.000 0.996 7 V HN 0.566 8.506 8.190 -0.416 0.000 0.425 8 V N 6.965 126.835 119.914 -0.073 0.000 2.350 8 V HA 0.688 nan 4.120 nan 0.000 0.276 8 V C -1.221 174.826 176.094 -0.079 0.000 1.028 8 V CA -0.890 61.371 62.300 -0.066 0.000 0.860 8 V CB -0.024 31.774 31.823 -0.042 0.000 0.990 8 V HN 0.577 8.708 8.190 -0.098 0.000 0.453 9 V N 1.389 121.258 119.914 -0.075 0.000 3.040 9 V HA 0.818 nan 4.120 nan 0.000 0.312 9 V C -1.623 174.243 176.094 -0.379 0.000 1.115 9 V CA -2.935 59.252 62.300 -0.188 0.000 0.998 9 V CB 3.588 35.351 31.823 -0.100 0.000 1.042 9 V HN 0.920 9.075 8.190 -0.058 0.000 0.433 10 G N -1.121 107.259 108.800 -0.700 0.000 2.350 10 G HA2 -0.044 nan 3.960 nan 0.000 0.304 10 G HA3 -0.044 nan 3.960 nan 0.000 0.304 10 G C -1.806 172.972 174.900 -0.203 0.000 1.421 10 G CA -0.091 44.676 45.100 -0.554 0.000 0.934 10 G HN -0.526 7.344 8.290 -0.701 0.000 0.632 11 A N -0.540 122.349 122.820 0.115 0.000 2.448 11 A HA 0.150 nan 4.320 nan 0.000 0.239 11 A C -1.704 175.964 177.584 0.139 0.000 1.080 11 A CA -1.653 50.528 52.037 0.241 0.000 0.779 11 A CB -0.651 18.502 19.000 0.256 0.000 1.026 11 A HN 0.267 8.507 8.150 0.149 0.000 0.499 12 P HA -0.058 nan 4.420 nan 0.000 0.262 12 P C 0.155 177.492 177.300 0.063 0.000 1.182 12 P CA 0.775 63.926 63.100 0.085 0.000 0.761 12 P CB 0.058 31.816 31.700 0.097 0.000 0.795 13 G N 2.911 111.721 108.800 0.017 0.000 2.159 13 G HA2 -0.268 nan 3.960 nan 0.000 0.256 13 G HA3 -0.268 nan 3.960 nan 0.000 0.256 13 G C 0.625 175.545 174.900 0.034 0.000 0.977 13 G CA 0.448 45.554 45.100 0.010 0.000 0.652 13 G HN 0.232 8.518 8.290 -0.007 0.000 0.531 14 V N -4.862 115.077 119.914 0.042 0.000 3.217 14 V HA 0.164 nan 4.120 nan 0.000 0.264 14 V C -0.624 175.478 176.094 0.014 0.000 1.135 14 V CA 0.075 62.404 62.300 0.048 0.000 1.142 14 V CB -0.484 31.383 31.823 0.073 0.000 0.754 14 V HN -0.858 7.304 8.190 0.042 0.053 0.484 15 G N -1.917 106.884 108.800 0.002 0.000 2.145 15 G HA2 -0.282 nan 3.960 nan 0.000 0.145 15 G HA3 -0.282 nan 3.960 nan 0.000 0.145 15 G C 0.525 175.416 174.900 -0.015 0.000 1.017 15 G CA -0.083 45.018 45.100 0.003 0.000 0.682 15 G HN -0.045 8.201 8.290 -0.004 0.041 0.504 16 K N 0.775 121.158 120.400 -0.028 0.000 2.009 16 K HA -0.428 nan 4.320 nan 0.000 0.210 16 K C 1.470 178.060 176.600 -0.017 0.000 1.049 16 K CA 3.661 59.929 56.287 -0.032 0.000 0.929 16 K CB -0.452 32.019 32.500 -0.048 0.000 0.714 16 K HN 0.260 8.494 8.250 -0.028 0.000 0.440 17 S N -0.467 115.213 115.700 -0.034 0.000 2.355 17 S HA -0.185 nan 4.470 nan 0.000 0.222 17 S C 1.757 176.310 174.600 -0.079 0.000 1.031 17 S CA 3.684 61.854 58.200 -0.049 0.000 0.993 17 S CB -0.267 62.903 63.200 -0.051 0.000 0.859 17 S HN 0.060 8.346 8.310 -0.040 0.000 0.453 18 A N 2.043 124.829 122.820 -0.056 0.000 1.940 18 A HA -0.158 nan 4.320 nan 0.000 0.219 18 A C 2.419 179.996 177.584 -0.012 0.000 1.176 18 A CA 2.828 54.842 52.037 -0.038 0.000 0.631 18 A CB -1.012 18.037 19.000 0.080 0.000 0.814 18 A HN 0.168 8.291 8.150 -0.045 0.000 0.446 19 L N -3.203 118.029 121.223 0.015 0.000 2.056 19 L HA -0.467 nan 4.340 nan 0.000 0.207 19 L C 2.284 179.181 176.870 0.045 0.000 1.078 19 L CA 3.410 58.290 54.840 0.066 0.000 0.749 19 L CB -0.282 41.844 42.059 0.111 0.000 0.901 19 L HN 0.067 8.303 8.230 0.012 0.001 0.433 20 T N 2.397 116.946 114.554 -0.008 0.000 2.777 20 T HA -0.324 nan 4.350 nan 0.000 0.266 20 T C 2.081 176.532 174.700 -0.415 0.000 1.040 20 T CA 5.107 67.082 62.100 -0.209 0.000 1.141 20 T CB -0.405 68.338 68.868 -0.209 0.000 0.868 20 T HN -0.448 7.801 8.240 0.016 0.000 0.444 21 I N 1.239 121.600 120.570 -0.348 0.000 2.353 21 I HA -0.515 nan 4.170 nan 0.000 0.248 21 I C 1.590 177.559 176.117 -0.247 0.000 1.119 21 I CA 4.153 65.246 61.300 -0.346 0.000 1.417 21 I CB -0.327 37.479 38.000 -0.323 0.000 1.078 21 I HN 0.517 8.572 8.210 -0.259 0.000 0.421 22 Q N 0.011 119.701 119.800 -0.184 0.000 2.030 22 Q HA -0.335 nan 4.340 nan 0.000 0.204 22 Q C 3.007 178.913 176.000 -0.157 0.000 0.986 22 Q CA 3.198 58.931 55.803 -0.117 0.000 0.843 22 Q CB -0.445 28.256 28.738 -0.062 0.000 0.904 22 Q HN -0.348 7.826 8.270 -0.160 0.000 0.420 23 L N 0.405 121.475 121.223 -0.255 0.000 1.989 23 L HA -0.292 nan 4.340 nan 0.000 0.211 23 L C 2.753 179.465 176.870 -0.263 0.000 1.071 23 L CA 3.187 57.822 54.840 -0.342 0.000 0.749 23 L CB 0.032 41.669 42.059 -0.702 0.000 0.890 23 L HN -0.258 7.814 8.230 -0.263 0.000 0.431 24 I N -2.924 117.476 120.570 -0.285 0.000 2.480 24 I HA -0.286 nan 4.170 nan 0.000 0.251 24 I C 1.666 177.730 176.117 -0.088 0.000 1.124 24 I CA 2.268 63.452 61.300 -0.192 0.000 1.444 24 I CB -0.325 37.516 38.000 -0.266 0.000 1.098 24 I HN -0.075 7.916 8.210 -0.364 0.000 0.428 25 Q N -3.154 116.609 119.800 -0.062 0.000 2.189 25 Q HA 0.025 nan 4.340 nan 0.000 0.223 25 Q C -0.396 175.668 176.000 0.107 0.000 0.828 25 Q CA -0.794 55.041 55.803 0.053 0.000 0.967 25 Q CB 1.560 30.388 28.738 0.150 0.000 1.139 25 Q HN 0.280 8.361 8.270 -0.117 0.119 0.497 26 N N -0.804 117.919 118.700 0.038 0.000 2.725 26 N HA -0.373 nan 4.740 nan 0.000 0.251 26 N C -2.104 173.493 175.510 0.147 0.000 1.031 26 N CA 0.839 53.919 53.050 0.050 0.000 0.720 26 N CB -1.148 37.355 38.487 0.028 0.000 0.930 26 N HN -0.309 8.055 8.380 -0.027 0.000 0.543 27 H N -7.263 111.806 119.070 -0.001 0.000 3.046 27 H HA 0.071 nan 4.556 nan 0.000 0.361 27 H C -2.034 173.347 175.328 0.089 0.000 1.235 27 H CA -2.120 53.950 56.048 0.037 0.000 1.146 27 H CB 2.809 32.578 29.762 0.012 0.000 1.859 27 H HN -0.958 7.351 8.280 0.048 0.000 0.548 28 F N 3.144 123.064 119.950 -0.051 0.000 2.424 28 F HA 0.043 nan 4.527 nan 0.000 0.356 28 F C -1.265 174.450 175.800 -0.142 0.000 1.110 28 F CA -1.387 56.540 58.000 -0.120 0.000 1.161 28 F CB 0.635 39.608 39.000 -0.045 0.000 1.115 28 F HN -0.020 8.466 8.300 0.310 0.000 0.507 29 V N 3.762 123.240 119.914 -0.726 0.000 2.389 29 V HA 0.131 nan 4.120 nan 0.000 0.264 29 V C -0.853 174.635 176.094 -1.010 0.000 1.049 29 V CA -1.219 60.692 62.300 -0.648 0.000 0.932 29 V CB -0.157 31.425 31.823 -0.402 0.000 1.011 29 V HN 0.162 8.046 8.190 -0.510 0.000 0.475 30 D N 8.816 128.743 120.400 -0.788 0.000 2.970 30 D HA 0.205 nan 4.640 nan 0.000 0.282 30 D C -1.105 175.064 176.300 -0.218 0.000 1.291 30 D CA -0.057 53.590 54.000 -0.589 0.000 0.967 30 D CB -0.246 40.343 40.800 -0.352 0.000 1.017 30 D HN 0.460 8.533 8.370 -0.494 0.000 0.512 31 E N -0.588 119.510 120.200 -0.169 0.000 2.407 31 E HA -0.012 nan 4.350 nan 0.000 0.279 31 E C -1.668 174.938 176.600 0.011 0.000 1.012 31 E CA -1.049 55.332 56.400 -0.032 0.000 0.800 31 E CB 1.182 30.872 29.700 -0.017 0.000 1.276 31 E HN -0.486 7.682 8.360 -0.241 0.047 0.452 32 Y N 2.250 122.528 120.300 -0.037 0.000 2.531 32 Y HA -0.002 nan 4.550 nan 0.000 0.347 32 Y C -1.004 174.888 175.900 -0.014 0.000 1.024 32 Y CA 0.644 58.734 58.100 -0.017 0.000 1.306 32 Y CB 0.174 38.633 38.460 -0.001 0.000 1.149 32 Y HN 0.033 8.437 8.280 0.207 0.000 0.527 33 D N 8.366 128.646 120.400 -0.201 0.000 2.527 33 D HA 0.213 nan 4.640 nan 0.000 0.242 33 D C -2.829 173.371 176.300 -0.166 0.000 1.285 33 D CA -2.155 51.785 54.000 -0.098 0.000 0.886 33 D CB 0.851 41.630 40.800 -0.035 0.000 1.402 33 D HN 0.034 8.229 8.370 -0.291 0.000 0.528 34 P HA 0.023 nan 4.420 nan 0.000 0.268 34 P C -0.707 176.549 177.300 -0.074 0.000 1.205 34 P CA -0.106 62.893 63.100 -0.168 0.000 0.771 34 P CB 0.653 32.277 31.700 -0.127 0.000 0.858 35 T N 2.727 117.238 114.554 -0.072 0.000 2.909 35 T HA 0.152 nan 4.350 nan 0.000 0.286 35 T C 0.012 174.667 174.700 -0.075 0.000 1.002 35 T CA 0.202 62.264 62.100 -0.063 0.000 1.074 35 T CB 1.565 70.389 68.868 -0.073 0.000 0.984 35 T HN 0.075 8.266 8.240 -0.081 0.000 0.495 36 I N 2.116 122.645 120.570 -0.069 0.000 2.726 36 I HA 0.111 nan 4.170 nan 0.000 0.243 36 I C -1.201 174.812 176.117 -0.174 0.000 1.082 36 I CA 0.635 61.880 61.300 -0.093 0.000 1.447 36 I CB 1.541 39.541 38.000 -0.002 0.000 1.250 36 I HN 0.294 8.474 8.210 -0.049 0.000 0.453 37 E N -2.597 117.537 120.200 -0.109 0.000 2.388 37 E HA 0.027 nan 4.350 nan 0.000 0.289 37 E C -2.148 174.390 176.600 -0.103 0.000 0.944 37 E CA -0.510 55.818 56.400 -0.119 0.000 0.792 37 E CB 2.643 32.289 29.700 -0.089 0.000 1.239 37 E HN -0.697 7.617 8.360 -0.076 0.000 0.412 38 D N 4.065 124.398 120.400 -0.112 0.000 2.756 38 D HA 0.458 nan 4.640 nan 0.000 0.226 38 D C -1.954 174.211 176.300 -0.226 0.000 1.186 38 D CA -0.936 52.954 54.000 -0.183 0.000 0.845 38 D CB 4.269 44.978 40.800 -0.152 0.000 1.610 38 D HN 0.085 8.392 8.370 -0.104 0.000 0.465 39 S N -0.725 114.749 115.700 -0.377 0.000 2.536 39 S HA 0.841 nan 4.470 nan 0.000 0.298 39 S C -1.619 172.697 174.600 -0.473 0.000 1.083 39 S CA -1.231 56.815 58.200 -0.256 0.000 0.995 39 S CB 2.487 65.603 63.200 -0.140 0.000 1.058 39 S HN 0.200 8.239 8.310 -0.453 0.000 0.488 40 Y N 0.387 120.665 120.300 -0.038 0.000 2.421 40 Y HA 0.171 nan 4.550 nan 0.000 0.339 40 Y C -1.510 174.370 175.900 -0.032 0.000 0.996 40 Y CA -0.570 57.507 58.100 -0.038 0.000 1.046 40 Y CB 4.638 43.067 38.460 -0.052 0.000 1.226 40 Y HN 0.467 8.839 8.280 0.153 0.000 0.445 41 R N 3.687 124.250 120.500 0.106 0.000 2.534 41 R HA 0.683 nan 4.340 nan 0.000 0.301 41 R C -1.758 174.573 176.300 0.052 0.000 0.961 41 R CA -1.259 54.876 56.100 0.058 0.000 0.871 41 R CB 2.527 32.841 30.300 0.024 0.000 1.170 41 R HN 0.399 8.729 8.270 0.100 0.000 0.446 42 K N 3.879 124.302 120.400 0.038 0.000 2.525 42 K HA 0.265 nan 4.320 nan 0.000 0.254 42 K C -2.102 174.511 176.600 0.022 0.000 0.934 42 K CA -0.922 55.379 56.287 0.024 0.000 0.802 42 K CB 3.651 36.155 32.500 0.007 0.000 1.295 42 K HN 0.548 8.822 8.250 0.040 0.000 0.433 43 Q N 5.483 125.293 119.800 0.016 0.000 2.288 43 Q HA 0.524 nan 4.340 nan 0.000 0.258 43 Q C -0.398 175.610 176.000 0.013 0.000 0.957 43 Q CA 0.241 56.052 55.803 0.014 0.000 0.919 43 Q CB 0.852 29.594 28.738 0.007 0.000 1.185 43 Q HN 0.068 8.346 8.270 0.013 0.000 0.408 44 V N -1.997 117.925 119.914 0.014 0.000 3.160 44 V HA 0.544 nan 4.120 nan 0.000 0.310 44 V C -2.496 173.585 176.094 -0.021 0.000 1.181 44 V CA -2.574 59.727 62.300 0.001 0.000 1.047 44 V CB 4.438 36.265 31.823 0.007 0.000 1.068 44 V HN 0.970 9.172 8.190 0.020 0.000 0.441 45 V N 0.262 120.148 119.914 -0.047 0.000 2.409 45 V HA 0.686 nan 4.120 nan 0.000 0.291 45 V C -0.347 175.655 176.094 -0.153 0.000 1.020 45 V CA -0.847 61.414 62.300 -0.065 0.000 0.848 45 V CB 0.442 32.242 31.823 -0.039 0.000 0.990 45 V HN 0.217 8.383 8.190 -0.040 0.000 0.430 46 I N 6.959 127.417 120.570 -0.187 0.000 2.410 46 I HA 0.228 nan 4.170 nan 0.000 0.286 46 I C -0.541 175.467 176.117 -0.182 0.000 1.009 46 I CA -0.776 60.323 61.300 -0.334 0.000 1.111 46 I CB 2.603 40.313 38.000 -0.482 0.000 1.262 46 I HN 0.844 8.988 8.210 -0.111 0.000 0.443 47 D N 9.028 129.339 120.400 -0.147 0.000 2.708 47 D HA -0.313 nan 4.640 nan 0.000 0.236 47 D C 0.190 176.463 176.300 -0.046 0.000 1.146 47 D CA 1.082 55.038 54.000 -0.073 0.000 0.662 47 D CB -1.268 39.496 40.800 -0.061 0.000 1.059 47 D HN 0.906 9.171 8.370 -0.174 0.000 0.428 48 G N -4.654 104.118 108.800 -0.046 0.000 2.234 48 G HA2 -0.445 nan 3.960 nan 0.000 0.260 48 G HA3 -0.445 nan 3.960 nan 0.000 0.260 48 G C -0.982 173.906 174.900 -0.020 0.000 0.987 48 G CA -0.069 45.015 45.100 -0.026 0.000 0.625 48 G HN 0.009 8.256 8.290 -0.059 0.007 0.532 49 E N 2.407 122.595 120.200 -0.020 0.000 2.227 49 E HA 0.160 nan 4.350 nan 0.000 0.282 49 E C -0.838 175.763 176.600 0.002 0.000 1.015 49 E CA -1.258 55.144 56.400 0.003 0.000 0.823 49 E CB 1.392 31.111 29.700 0.032 0.000 1.081 49 E HN -0.352 7.812 8.360 -0.035 0.175 0.396 50 T N 6.667 121.223 114.554 0.003 0.000 2.779 50 T HA 0.242 nan 4.350 nan 0.000 0.296 50 T C -1.249 173.460 174.700 0.015 0.000 0.938 50 T CA 1.264 63.365 62.100 0.002 0.000 1.119 50 T CB -0.591 68.275 68.868 -0.004 0.000 0.891 50 T HN 0.427 8.669 8.240 0.002 0.000 0.526 51 C N 4.247 123.565 119.300 0.030 0.000 3.318 51 C HA 1.037 nan 4.460 nan 0.000 0.322 51 C C -2.330 172.689 174.990 0.048 0.000 1.398 51 C CA -2.819 56.227 59.018 0.047 0.000 1.339 51 C CB 3.614 31.459 27.740 0.174 0.000 1.668 51 C HN 0.957 9.200 8.230 0.022 0.000 0.462 52 L N -0.930 120.313 121.223 0.033 0.000 2.333 52 L HA 0.881 nan 4.340 nan 0.000 0.280 52 L C -2.282 174.642 176.870 0.090 0.000 1.004 52 L CA -1.649 53.216 54.840 0.041 0.000 0.820 52 L CB 3.464 45.526 42.059 0.004 0.000 1.247 52 L HN 0.415 8.635 8.230 -0.017 0.000 0.416 53 L N 6.354 127.635 121.223 0.097 0.000 2.260 53 L HA 0.441 nan 4.340 nan 0.000 0.289 53 L C -1.856 175.061 176.870 0.078 0.000 1.057 53 L CA -0.738 54.172 54.840 0.117 0.000 0.811 53 L CB -0.084 42.025 42.059 0.085 0.000 1.184 53 L HN 0.636 8.907 8.230 0.069 0.000 0.429 54 D N 6.809 127.255 120.400 0.077 0.000 2.427 54 D HA 0.459 nan 4.640 nan 0.000 0.226 54 D C -1.638 174.698 176.300 0.059 0.000 1.076 54 D CA -1.160 52.871 54.000 0.052 0.000 0.849 54 D CB 1.472 42.288 40.800 0.026 0.000 1.052 54 D HN 0.706 9.135 8.370 0.097 0.000 0.515 55 I N 5.739 126.360 120.570 0.084 0.000 2.378 55 I HA 0.520 nan 4.170 nan 0.000 0.291 55 I C -1.820 174.350 176.117 0.088 0.000 0.992 55 I CA -1.209 60.152 61.300 0.102 0.000 1.154 55 I CB 2.456 40.539 38.000 0.138 0.000 1.315 55 I HN 1.061 9.223 8.210 0.103 0.109 0.448 56 L N 8.353 129.581 121.223 0.008 0.000 2.272 56 L HA 0.515 nan 4.340 nan 0.000 0.289 56 L C -2.542 174.287 176.870 -0.069 0.000 1.032 56 L CA -1.208 53.600 54.840 -0.053 0.000 0.810 56 L CB 2.693 44.662 42.059 -0.150 0.000 1.205 56 L HN 0.738 8.958 8.230 -0.017 0.000 0.422 57 D N 7.744 128.134 120.400 -0.017 0.000 2.329 57 D HA 0.529 nan 4.640 nan 0.000 0.232 57 D C -1.384 174.837 176.300 -0.132 0.000 1.088 57 D CA -1.400 52.589 54.000 -0.019 0.000 0.835 57 D CB 2.990 43.868 40.800 0.129 0.000 1.078 57 D HN 0.680 9.054 8.370 0.007 0.000 0.495 58 T N 0.441 114.876 114.554 -0.199 0.000 2.936 58 T HA 0.681 nan 4.350 nan 0.000 0.282 58 T C -0.861 173.731 174.700 -0.181 0.000 1.003 58 T CA -2.623 59.319 62.100 -0.264 0.000 1.005 58 T CB 2.229 70.859 68.868 -0.396 0.000 1.097 58 T HN -0.456 7.686 8.240 -0.163 0.000 0.532 59 A N 0.450 123.120 122.820 -0.251 0.000 2.363 59 A HA 0.241 nan 4.320 nan 0.000 0.270 59 A C 0.801 178.361 177.584 -0.041 0.000 1.121 59 A CA -0.580 51.324 52.037 -0.222 0.000 0.800 59 A CB 0.965 19.639 19.000 -0.544 0.000 1.052 59 A HN 0.174 8.117 8.150 -0.346 0.000 0.493 60 G N -0.453 108.382 108.800 0.058 0.000 2.650 60 G HA2 -0.163 nan 3.960 nan 0.000 0.214 60 G HA3 -0.163 nan 3.960 nan 0.000 0.214 60 G C -0.416 174.656 174.900 0.286 0.000 1.136 60 G CA 0.318 45.525 45.100 0.178 0.000 0.789 60 G HN 0.510 8.816 8.290 0.026 0.000 0.536 61 Q N -1.370 118.634 119.800 0.340 0.000 2.544 61 Q HA -0.120 nan 4.340 nan 0.000 0.194 61 Q C 0.274 176.462 176.000 0.313 0.000 1.104 61 Q CA 0.249 56.264 55.803 0.354 0.000 1.131 61 Q CB 0.687 29.636 28.738 0.353 0.000 1.210 61 Q HN -0.638 7.762 8.270 0.309 0.055 0.639 62 E N 0.439 120.688 120.200 0.082 0.000 2.005 62 E HA -0.399 nan 4.350 nan 0.000 0.198 62 E C 1.770 178.239 176.600 -0.218 0.000 1.010 62 E CA 2.574 58.948 56.400 -0.044 0.000 0.825 62 E CB -0.524 29.143 29.700 -0.054 0.000 0.769 62 E HN 0.215 8.622 8.360 0.080 0.000 0.456 63 E N -0.994 118.923 120.200 -0.473 0.000 2.233 63 E HA -0.356 nan 4.350 nan 0.000 0.210 63 E C 2.114 178.474 176.600 -0.401 0.000 1.046 63 E CA 2.495 58.589 56.400 -0.510 0.000 0.844 63 E CB -0.801 28.504 29.700 -0.659 0.000 0.741 63 E HN 0.285 8.378 8.360 -0.446 0.000 0.465 64 Y N -2.055 118.277 120.300 0.054 0.000 2.049 64 Y HA -0.455 nan 4.550 nan 0.000 0.277 64 Y C 1.574 177.486 175.900 0.021 0.000 1.143 64 Y CA 2.417 60.556 58.100 0.065 0.000 1.115 64 Y CB -0.497 38.038 38.460 0.125 0.000 0.975 64 Y HN -0.799 6.937 8.280 -0.751 0.094 0.487 65 S N -1.818 113.943 115.700 0.102 0.000 4.121 65 S HA -0.607 nan 4.470 nan 0.000 0.536 65 S C 1.700 176.291 174.600 -0.015 0.000 1.276 65 S CA 2.934 61.142 58.200 0.013 0.000 3.653 65 S CB -1.677 61.510 63.200 -0.022 0.000 1.971 65 S HN 0.123 8.520 8.310 0.146 0.000 0.457 66 A N 0.754 123.566 122.820 -0.012 0.000 2.063 66 A HA 0.088 nan 4.320 nan 0.000 0.211 66 A C 1.731 179.301 177.584 -0.024 0.000 1.177 66 A CA 1.769 53.789 52.037 -0.029 0.000 0.759 66 A CB -0.022 18.967 19.000 -0.018 0.000 0.857 66 A HN 0.079 8.195 8.150 0.002 0.035 0.468 67 M N -1.330 118.291 119.600 0.035 0.000 2.358 67 M HA -0.380 nan 4.480 nan 0.000 0.264 67 M C 1.460 177.730 176.300 -0.050 0.000 1.064 67 M CA 3.431 58.777 55.300 0.076 0.000 1.093 67 M CB 0.081 32.817 32.600 0.227 0.000 1.401 67 M HN 0.705 8.945 8.290 0.060 0.086 0.440 68 R N -1.900 118.499 120.500 -0.168 0.000 2.073 68 R HA -0.317 nan 4.340 nan 0.000 0.229 68 R C 1.330 177.247 176.300 -0.638 0.000 1.120 68 R CA 3.922 59.630 56.100 -0.655 0.000 0.967 68 R CB -0.469 29.640 30.300 -0.318 0.000 0.862 68 R HN -0.696 7.424 8.270 -0.040 0.127 0.436 69 D N -0.756 119.478 120.400 -0.278 0.000 2.158 69 D HA -0.344 nan 4.640 nan 0.000 0.197 69 D C 2.241 178.461 176.300 -0.134 0.000 0.995 69 D CA 3.898 57.794 54.000 -0.174 0.000 0.846 69 D CB -0.777 39.968 40.800 -0.092 0.000 0.941 69 D HN -0.571 7.597 8.370 -0.186 0.090 0.456 70 Q N -1.130 118.597 119.800 -0.122 0.000 2.020 70 Q HA -0.346 nan 4.340 nan 0.000 0.202 70 Q C 2.361 178.399 176.000 0.063 0.000 0.982 70 Q CA 3.600 59.395 55.803 -0.013 0.000 0.838 70 Q CB 0.308 29.065 28.738 0.031 0.000 0.899 70 Q HN -0.528 7.631 8.270 -0.145 0.024 0.423 71 Y N -4.823 115.529 120.300 0.087 0.000 2.457 71 Y HA -0.092 nan 4.550 nan 0.000 0.292 71 Y C 1.712 177.716 175.900 0.174 0.000 1.125 71 Y CA 0.381 58.541 58.100 0.099 0.000 1.254 71 Y CB -1.011 37.500 38.460 0.084 0.000 1.012 71 Y HN -0.828 7.339 8.280 -0.188 0.000 0.555 72 M N -0.546 119.177 119.600 0.205 0.000 2.319 72 M HA -0.414 nan 4.480 nan 0.000 0.265 72 M C 1.372 177.845 176.300 0.289 0.000 1.068 72 M CA 3.464 58.974 55.300 0.350 0.000 1.118 72 M CB -0.177 32.434 32.600 0.018 0.000 1.395 72 M HN -0.110 8.030 8.290 -0.221 0.018 0.435 73 R N -2.792 117.795 120.500 0.145 0.000 2.092 73 R HA -0.220 nan 4.340 nan 0.000 0.231 73 R C 2.101 178.479 176.300 0.129 0.000 1.119 73 R CA 3.034 59.201 56.100 0.111 0.000 0.970 73 R CB 0.669 31.003 30.300 0.058 0.000 0.864 73 R HN -0.333 7.974 8.270 0.086 0.015 0.440 74 T N -7.104 107.531 114.554 0.135 0.000 3.065 74 T HA 0.142 nan 4.350 nan 0.000 0.252 74 T C 1.077 175.820 174.700 0.071 0.000 1.099 74 T CA -0.033 62.124 62.100 0.094 0.000 1.063 74 T CB -0.297 68.617 68.868 0.077 0.000 0.948 74 T HN -0.752 7.582 8.240 0.156 0.000 0.506 75 G N 1.640 110.494 108.800 0.090 0.000 2.406 75 G HA2 -0.039 nan 3.960 nan 0.000 0.251 75 G HA3 -0.039 nan 3.960 nan 0.000 0.251 75 G C -0.475 174.330 174.900 -0.158 0.000 1.271 75 G CA -0.378 44.639 45.100 -0.137 0.000 0.859 75 G HN -0.727 7.689 8.290 0.210 0.000 0.540 76 E N 5.092 125.180 120.200 -0.186 0.000 2.216 76 E HA 0.030 nan 4.350 nan 0.000 0.192 76 E C 0.101 176.608 176.600 -0.154 0.000 0.973 76 E CA 0.795 57.141 56.400 -0.089 0.000 0.851 76 E CB 1.274 30.974 29.700 0.000 0.000 0.804 76 E HN 0.429 8.568 8.360 -0.190 0.107 0.477 77 G N -3.098 105.497 108.800 -0.342 0.000 2.659 77 G HA2 0.407 nan 3.960 nan 0.000 0.296 77 G HA3 0.407 nan 3.960 nan 0.000 0.296 77 G C -2.727 171.833 174.900 -0.568 0.000 1.369 77 G CA -0.353 44.592 45.100 -0.259 0.000 0.937 77 G HN -0.692 7.333 8.290 -0.442 0.000 0.485 78 F N -0.786 119.148 119.950 -0.026 0.000 2.540 78 F HA 0.736 nan 4.527 nan 0.000 0.317 78 F C -1.278 174.479 175.800 -0.072 0.000 1.104 78 F CA -1.686 56.294 58.000 -0.033 0.000 0.913 78 F CB 4.223 43.217 39.000 -0.011 0.000 1.170 78 F HN 0.125 8.540 8.300 0.193 0.000 0.450 79 L N 1.639 122.865 121.223 0.006 0.000 2.257 79 L HA 0.503 nan 4.340 nan 0.000 0.290 79 L C -1.411 175.449 176.870 -0.016 0.000 1.044 79 L CA -0.922 53.864 54.840 -0.092 0.000 0.810 79 L CB 1.292 43.167 42.059 -0.307 0.000 1.193 79 L HN 0.801 9.024 8.230 -0.013 0.000 0.425 80 C N 6.609 125.930 119.300 0.035 0.000 2.203 80 C HA 0.452 nan 4.460 nan 0.000 0.325 80 C C -0.684 174.364 174.990 0.096 0.000 1.156 80 C CA -0.646 58.409 59.018 0.062 0.000 1.597 80 C CB -1.150 26.666 27.740 0.126 0.000 2.148 80 C HN 0.916 9.175 8.230 0.049 0.000 0.472 81 V N 6.311 126.240 119.914 0.026 0.000 2.427 81 V HA 0.791 nan 4.120 nan 0.000 0.286 81 V C -1.659 174.535 176.094 0.166 0.000 1.034 81 V CA -0.719 61.595 62.300 0.024 0.000 0.893 81 V CB 0.315 32.099 31.823 -0.065 0.000 0.982 81 V HN 0.571 8.733 8.190 -0.046 0.000 0.452 82 F N 2.628 122.646 119.950 0.112 0.000 2.664 82 F HA 0.924 nan 4.527 nan 0.000 0.329 82 F C -2.842 173.028 175.800 0.117 0.000 1.090 82 F CA -3.125 54.964 58.000 0.148 0.000 0.978 82 F CB 2.959 42.117 39.000 0.263 0.000 1.378 82 F HN 0.634 8.812 8.300 -0.203 0.000 0.495 83 A N -2.167 120.810 122.820 0.262 0.000 2.342 83 A HA 0.731 nan 4.320 nan 0.000 0.323 83 A C 0.558 178.269 177.584 0.211 0.000 1.125 83 A CA -2.200 49.884 52.037 0.079 0.000 0.785 83 A CB 1.770 20.831 19.000 0.101 0.000 1.221 83 A HN 0.149 8.609 8.150 0.516 0.000 0.463 84 I N -2.553 118.056 120.570 0.064 0.000 3.083 84 I HA -0.306 nan 4.170 nan 0.000 0.273 84 I C -0.620 175.570 176.117 0.122 0.000 1.297 84 I CA 2.036 63.426 61.300 0.150 0.000 1.452 84 I CB -0.555 37.477 38.000 0.052 0.000 1.078 84 I HN 0.774 8.953 8.210 -0.051 0.000 0.484 85 N N -2.326 116.436 118.700 0.103 0.000 2.238 85 N HA -0.093 nan 4.740 nan 0.000 0.222 85 N C -1.027 174.544 175.510 0.102 0.000 1.133 85 N CA -0.980 52.118 53.050 0.080 0.000 0.854 85 N CB -0.401 38.121 38.487 0.057 0.000 1.041 85 N HN 0.117 8.496 8.380 0.098 0.060 0.510 86 N N 0.780 119.571 118.700 0.151 0.000 2.609 86 N HA 0.183 nan 4.740 nan 0.000 0.268 86 N C -0.267 175.354 175.510 0.184 0.000 1.106 86 N CA -0.377 52.766 53.050 0.154 0.000 0.823 86 N CB 1.614 40.199 38.487 0.164 0.000 1.263 86 N HN -0.322 8.023 8.380 0.200 0.155 0.533 87 T N 5.767 120.403 114.554 0.137 0.000 2.746 87 T HA -0.277 nan 4.350 nan 0.000 0.267 87 T C 1.164 175.958 174.700 0.158 0.000 1.039 87 T CA 4.387 66.575 62.100 0.147 0.000 1.142 87 T CB -0.130 68.797 68.868 0.097 0.000 0.866 87 T HN 0.363 8.667 8.240 0.106 0.000 0.444 88 K N 1.325 121.798 120.400 0.123 0.000 2.103 88 K HA -0.353 nan 4.320 nan 0.000 0.207 88 K C 1.625 178.304 176.600 0.131 0.000 1.048 88 K CA 3.424 59.772 56.287 0.102 0.000 0.930 88 K CB -0.592 31.961 32.500 0.088 0.000 0.716 88 K HN 0.001 8.317 8.250 0.110 0.000 0.444 89 S N -0.565 115.247 115.700 0.186 0.000 2.383 89 S HA -0.287 nan 4.470 nan 0.000 0.227 89 S C 2.096 176.844 174.600 0.247 0.000 1.026 89 S CA 2.865 61.211 58.200 0.242 0.000 0.981 89 S CB -0.280 63.094 63.200 0.291 0.000 0.818 89 S HN -0.531 7.876 8.310 0.193 0.019 0.472 90 F N 3.641 123.588 119.950 -0.004 0.000 2.134 90 F HA -0.260 nan 4.527 nan 0.000 0.299 90 F C 2.088 177.790 175.800 -0.163 0.000 1.097 90 F CA 2.608 60.399 58.000 -0.348 0.000 1.264 90 F CB 0.183 38.850 39.000 -0.556 0.000 1.001 90 F HN -0.600 7.798 8.300 0.300 0.081 0.479 91 E N -0.497 119.614 120.200 -0.147 0.000 2.106 91 E HA -0.377 nan 4.350 nan 0.000 0.192 91 E C 2.381 178.927 176.600 -0.089 0.000 0.984 91 E CA 3.077 59.362 56.400 -0.192 0.000 0.806 91 E CB -0.232 29.429 29.700 -0.065 0.000 0.750 91 E HN 0.056 8.370 8.360 0.040 0.070 0.458 92 D N -0.634 119.775 120.400 0.015 0.000 2.263 92 D HA -0.189 nan 4.640 nan 0.000 0.208 92 D C 1.806 178.197 176.300 0.151 0.000 0.971 92 D CA 2.831 56.874 54.000 0.072 0.000 0.867 92 D CB -0.697 40.206 40.800 0.171 0.000 0.929 92 D HN 0.517 8.804 8.370 0.048 0.111 0.492 93 I N -1.103 119.550 120.570 0.138 0.000 2.248 93 I HA -0.498 nan 4.170 nan 0.000 0.248 93 I C 1.456 177.674 176.117 0.168 0.000 1.107 93 I CA 2.922 64.351 61.300 0.214 0.000 1.373 93 I CB -0.853 37.207 38.000 0.100 0.000 1.055 93 I HN -0.542 7.524 8.210 0.017 0.155 0.418 94 H N -0.171 118.897 119.070 -0.003 0.000 2.352 94 H HA -0.408 nan 4.556 nan 0.000 0.299 94 H C 1.521 176.812 175.328 -0.062 0.000 1.097 94 H CA 4.749 60.792 56.048 -0.009 0.000 1.311 94 H CB 0.146 29.887 29.762 -0.035 0.000 1.377 94 H HN -0.493 7.838 8.280 0.108 0.013 0.504 95 Q N -1.134 118.598 119.800 -0.115 0.000 2.119 95 Q HA -0.346 nan 4.340 nan 0.000 0.201 95 Q C 2.462 178.286 176.000 -0.294 0.000 0.972 95 Q CA 2.833 58.481 55.803 -0.257 0.000 0.847 95 Q CB -1.200 27.373 28.738 -0.275 0.000 0.903 95 Q HN -0.432 7.737 8.270 -0.015 0.092 0.433 96 Y N 0.366 120.607 120.300 -0.098 0.000 2.145 96 Y HA -0.406 nan 4.550 nan 0.000 0.286 96 Y C 2.365 178.143 175.900 -0.203 0.000 1.145 96 Y CA 3.857 61.895 58.100 -0.104 0.000 1.148 96 Y CB -0.468 37.974 38.460 -0.029 0.000 0.981 96 Y HN -0.630 7.583 8.280 -0.112 0.000 0.507 97 R N -0.904 119.538 120.500 -0.097 0.000 2.081 97 R HA -0.440 nan 4.340 nan 0.000 0.235 97 R C 2.233 178.343 176.300 -0.316 0.000 1.131 97 R CA 3.685 59.624 56.100 -0.269 0.000 0.960 97 R CB -0.221 29.828 30.300 -0.418 0.000 0.856 97 R HN -0.057 8.190 8.270 -0.038 0.000 0.436 98 E N -1.357 118.624 120.200 -0.366 0.000 2.110 98 E HA -0.336 nan 4.350 nan 0.000 0.193 98 E C 2.402 178.868 176.600 -0.224 0.000 0.988 98 E CA 2.600 58.811 56.400 -0.315 0.000 0.804 98 E CB -0.803 28.677 29.700 -0.366 0.000 0.745 98 E HN -0.202 7.890 8.360 -0.446 0.000 0.458 99 Q N 0.042 119.717 119.800 -0.209 0.000 2.083 99 Q HA -0.214 nan 4.340 nan 0.000 0.198 99 Q C 2.529 178.417 176.000 -0.187 0.000 0.969 99 Q CA 3.103 58.805 55.803 -0.168 0.000 0.838 99 Q CB 0.031 28.686 28.738 -0.139 0.000 0.900 99 Q HN -0.437 7.609 8.270 -0.220 0.093 0.436 100 I N 0.466 120.884 120.570 -0.254 0.000 2.226 100 I HA -0.599 nan 4.170 nan 0.000 0.245 100 I C 1.771 177.733 176.117 -0.259 0.000 1.100 100 I CA 4.152 65.229 61.300 -0.371 0.000 1.374 100 I CB -0.200 37.412 38.000 -0.647 0.000 1.057 100 I HN 0.242 8.307 8.210 -0.241 0.000 0.413 101 K N -0.922 119.346 120.400 -0.220 0.000 2.057 101 K HA -0.367 nan 4.320 nan 0.000 0.207 101 K C 2.763 179.299 176.600 -0.107 0.000 1.049 101 K CA 3.705 59.902 56.287 -0.150 0.000 0.931 101 K CB -0.462 31.949 32.500 -0.147 0.000 0.714 101 K HN -0.032 8.071 8.250 -0.245 0.000 0.440 102 R N -1.531 118.902 120.500 -0.113 0.000 2.066 102 R HA -0.219 nan 4.340 nan 0.000 0.232 102 R C 3.043 179.304 176.300 -0.066 0.000 1.131 102 R CA 3.246 59.297 56.100 -0.081 0.000 0.955 102 R CB 0.010 30.261 30.300 -0.083 0.000 0.851 102 R HN -0.267 7.920 8.270 -0.138 0.000 0.432 103 V N -3.824 116.043 119.914 -0.078 0.000 2.515 103 V HA -0.156 nan 4.120 nan 0.000 0.250 103 V C 1.094 177.172 176.094 -0.027 0.000 1.058 103 V CA 3.065 65.334 62.300 -0.053 0.000 1.064 103 V CB -0.751 31.035 31.823 -0.061 0.000 0.675 103 V HN -0.376 7.751 8.190 -0.105 0.000 0.461 104 K N -3.597 116.783 120.400 -0.033 0.000 2.444 104 K HA -0.006 nan 4.320 nan 0.000 0.193 104 K C -0.381 176.222 176.600 0.005 0.000 1.024 104 K CA -0.270 56.019 56.287 0.002 0.000 1.077 104 K CB -0.076 32.430 32.500 0.010 0.000 0.833 104 K HN -0.114 8.095 8.250 -0.068 0.000 0.517 105 D N -1.052 119.340 120.400 -0.013 0.000 2.692 105 D HA -0.285 nan 4.640 nan 0.000 0.233 105 D C -1.552 174.751 176.300 0.005 0.000 1.172 105 D CA 1.554 55.550 54.000 -0.006 0.000 0.636 105 D CB -1.564 39.237 40.800 0.003 0.000 1.028 105 D HN -0.471 7.696 8.370 -0.027 0.186 0.419 106 S N -2.392 113.305 115.700 -0.004 0.000 2.536 106 S HA 0.188 nan 4.470 nan 0.000 0.271 106 S C -1.417 173.180 174.600 -0.005 0.000 1.134 106 S CA -1.552 56.657 58.200 0.016 0.000 0.897 106 S CB 1.547 64.775 63.200 0.047 0.000 1.094 106 S HN -0.429 7.865 8.310 -0.026 0.000 0.473 107 D N 2.624 123.032 120.400 0.013 0.000 2.367 107 D HA 0.196 nan 4.640 nan 0.000 0.207 107 D C -1.246 175.069 176.300 0.024 0.000 1.034 107 D CA 0.955 54.957 54.000 0.003 0.000 0.861 107 D CB 1.179 41.987 40.800 0.013 0.000 0.943 107 D HN 0.280 8.667 8.370 0.030 0.000 0.515 108 D N -2.650 117.792 120.400 0.069 0.000 2.473 108 D HA 0.185 nan 4.640 nan 0.000 0.253 108 D C -1.483 174.889 176.300 0.119 0.000 1.233 108 D CA -0.733 53.334 54.000 0.112 0.000 0.908 108 D CB 0.914 41.821 40.800 0.178 0.000 1.170 108 D HN -0.626 7.796 8.370 0.086 0.000 0.558 109 V N 2.429 122.354 119.914 0.018 0.000 2.555 109 V HA 0.207 nan 4.120 nan 0.000 0.302 109 V C -2.437 173.638 176.094 -0.032 0.000 1.038 109 V CA -3.602 58.669 62.300 -0.048 0.000 0.887 109 V CB 2.103 33.926 31.823 -0.001 0.000 0.991 109 V HN 0.175 8.372 8.190 0.011 0.000 0.434 110 P HA -0.015 nan 4.420 nan 0.000 0.260 110 P C -2.061 175.297 177.300 0.096 0.000 1.185 110 P CA 0.679 63.770 63.100 -0.015 0.000 0.763 110 P CB 0.228 31.891 31.700 -0.061 0.000 0.776 111 M N 2.545 122.200 119.600 0.091 0.000 2.471 111 M HA 0.569 nan 4.480 nan 0.000 0.284 111 M C -1.913 174.443 176.300 0.093 0.000 1.203 111 M CA -0.385 54.986 55.300 0.119 0.000 0.915 111 M CB 4.187 36.852 32.600 0.108 0.000 1.734 111 M HN -0.109 8.227 8.290 0.076 0.000 0.485 112 V N 2.935 122.895 119.914 0.077 0.000 2.656 112 V HA 0.610 nan 4.120 nan 0.000 0.307 112 V C -2.087 174.075 176.094 0.113 0.000 1.051 112 V CA -1.264 61.078 62.300 0.071 0.000 0.893 112 V CB 3.729 35.545 31.823 -0.012 0.000 0.999 112 V HN 0.548 8.781 8.190 0.073 0.000 0.426 113 L N 7.667 129.015 121.223 0.208 0.000 2.276 113 L HA 0.713 nan 4.340 nan 0.000 0.286 113 L C -2.227 174.799 176.870 0.261 0.000 1.061 113 L CA -0.725 54.313 54.840 0.330 0.000 0.807 113 L CB 2.025 44.386 42.059 0.504 0.000 1.177 113 L HN 0.462 8.825 8.230 0.222 0.000 0.429 114 V N 7.888 127.882 119.914 0.135 0.000 2.409 114 V HA 0.549 nan 4.120 nan 0.000 0.291 114 V C -1.401 174.491 176.094 -0.338 0.000 1.020 114 V CA -1.657 60.566 62.300 -0.130 0.000 0.848 114 V CB 2.470 34.185 31.823 -0.179 0.000 0.990 114 V HN 0.800 9.108 8.190 0.197 0.000 0.430 115 G N 6.973 115.469 108.800 -0.505 0.000 2.504 115 G HA2 0.409 nan 3.960 nan 0.000 0.326 115 G HA3 0.409 nan 3.960 nan 0.000 0.326 115 G C -2.349 172.229 174.900 -0.537 0.000 1.073 115 G CA -1.246 43.292 45.100 -0.936 0.000 1.030 115 G HN 0.575 8.553 8.290 -0.520 0.000 0.448 116 N N 4.862 123.279 118.700 -0.471 0.000 2.458 116 N HA 0.403 nan 4.740 nan 0.000 0.271 116 N C -0.249 175.160 175.510 -0.169 0.000 1.210 116 N CA -1.553 51.346 53.050 -0.251 0.000 0.978 116 N CB 2.436 40.816 38.487 -0.178 0.000 1.206 116 N HN 0.610 8.630 8.380 -0.600 0.000 0.536 117 K N -3.936 116.393 120.400 -0.117 0.000 3.251 117 K HA -0.448 nan 4.320 nan 0.000 0.282 117 K C 1.160 177.711 176.600 -0.081 0.000 1.201 117 K CA 1.410 57.648 56.287 -0.081 0.000 0.827 117 K CB -3.042 29.439 32.500 -0.032 0.000 1.286 117 K HN 0.076 8.251 8.250 -0.125 0.000 0.503 118 C N -3.813 115.424 119.300 -0.104 0.000 2.466 118 C HA -0.190 nan 4.460 nan 0.000 0.283 118 C C 0.407 175.352 174.990 -0.075 0.000 1.472 118 C CA 0.569 59.537 59.018 -0.084 0.000 1.765 118 C CB -1.400 26.281 27.740 -0.098 0.000 1.724 118 C HN 0.077 8.207 8.230 -0.128 0.023 0.560 119 D N 0.161 120.506 120.400 -0.091 0.000 2.317 119 D HA -0.238 nan 4.640 nan 0.000 0.211 119 D C 0.352 176.615 176.300 -0.061 0.000 0.966 119 D CA 0.976 54.924 54.000 -0.088 0.000 0.876 119 D CB -0.391 40.333 40.800 -0.128 0.000 0.927 119 D HN 0.016 8.253 8.370 -0.107 0.068 0.519 120 L N 1.011 122.206 121.223 -0.046 0.000 2.367 120 L HA -0.040 nan 4.340 nan 0.000 0.275 120 L C 0.001 176.861 176.870 -0.016 0.000 1.129 120 L CA -0.064 54.762 54.840 -0.023 0.000 0.839 120 L CB 0.123 42.177 42.059 -0.007 0.000 1.133 120 L HN -0.414 7.630 8.230 -0.051 0.156 0.453 121 A N 3.681 126.495 122.820 -0.010 0.000 2.066 121 A HA -0.116 nan 4.320 nan 0.000 0.218 121 A C 0.470 178.053 177.584 -0.000 0.000 1.157 121 A CA 1.680 53.713 52.037 -0.007 0.000 0.670 121 A CB -0.038 18.959 19.000 -0.005 0.000 0.804 121 A HN 0.372 8.516 8.150 -0.010 0.000 0.453 122 A N -1.255 121.568 122.820 0.006 0.000 3.126 122 A HA 0.063 nan 4.320 nan 0.000 0.268 122 A C -0.701 176.892 177.584 0.015 0.000 1.605 122 A CA -1.071 50.973 52.037 0.011 0.000 1.305 122 A CB -1.547 17.463 19.000 0.017 0.000 1.160 122 A HN -0.166 7.954 8.150 0.007 0.034 0.609 123 R N -1.001 119.505 120.500 0.011 0.000 2.490 123 R HA 0.039 nan 4.340 nan 0.000 0.280 123 R C 0.309 176.616 176.300 0.013 0.000 1.077 123 R CA -0.157 55.952 56.100 0.016 0.000 1.065 123 R CB 0.347 30.654 30.300 0.012 0.000 1.003 123 R HN -0.672 7.564 8.270 0.006 0.037 0.470 124 T N -4.551 110.015 114.554 0.020 0.000 2.985 124 T HA 0.170 nan 4.350 nan 0.000 0.254 124 T C -0.132 174.555 174.700 -0.022 0.000 1.021 124 T CA -0.174 61.932 62.100 0.010 0.000 0.957 124 T CB 0.616 69.502 68.868 0.031 0.000 1.047 124 T HN 0.395 8.657 8.240 0.036 0.000 0.511 125 V N 4.324 124.213 119.914 -0.040 0.000 2.350 125 V HA 0.233 nan 4.120 nan 0.000 0.285 125 V C -1.539 174.476 176.094 -0.132 0.000 1.014 125 V CA -1.012 61.186 62.300 -0.170 0.000 0.831 125 V CB 0.266 31.921 31.823 -0.281 0.000 1.000 125 V HN -0.189 8.004 8.190 0.005 0.000 0.433 126 E N 7.814 127.923 120.200 -0.151 0.000 2.392 126 E HA 0.078 nan 4.350 nan 0.000 0.264 126 E C 0.782 177.314 176.600 -0.113 0.000 1.024 126 E CA -0.205 56.136 56.400 -0.098 0.000 0.903 126 E CB 1.306 30.956 29.700 -0.083 0.000 0.963 126 E HN 0.136 8.714 8.360 -0.166 -0.318 0.432 127 S N 6.084 121.769 115.700 -0.024 0.000 2.374 127 S HA -0.383 nan 4.470 nan 0.000 0.227 127 S C 2.037 176.585 174.600 -0.085 0.000 1.037 127 S CA 4.572 62.788 58.200 0.027 0.000 1.024 127 S CB -0.052 63.212 63.200 0.107 0.000 0.861 127 S HN 0.590 8.899 8.310 -0.002 0.000 0.456 128 R N 0.232 120.690 120.500 -0.070 0.000 2.091 128 R HA -0.330 nan 4.340 nan 0.000 0.238 128 R C 2.222 178.450 176.300 -0.121 0.000 1.136 128 R CA 3.376 59.431 56.100 -0.076 0.000 0.959 128 R CB -0.544 29.726 30.300 -0.051 0.000 0.856 128 R HN 0.351 8.587 8.270 -0.046 0.006 0.437 129 Q N -0.942 118.763 119.800 -0.159 0.000 2.050 129 Q HA -0.332 nan 4.340 nan 0.000 0.202 129 Q C 2.366 178.260 176.000 -0.176 0.000 0.980 129 Q CA 3.019 58.727 55.803 -0.160 0.000 0.840 129 Q CB -0.151 28.440 28.738 -0.246 0.000 0.898 129 Q HN -0.446 7.604 8.270 -0.165 0.121 0.424 130 A N -0.926 121.659 122.820 -0.392 0.000 1.930 130 A HA -0.275 nan 4.320 nan 0.000 0.217 130 A C 2.211 179.466 177.584 -0.548 0.000 1.175 130 A CA 2.887 54.632 52.037 -0.485 0.000 0.627 130 A CB -0.831 17.660 19.000 -0.848 0.000 0.815 130 A HN -0.410 7.490 8.150 -0.418 0.000 0.443 131 Q N -0.942 118.564 119.800 -0.491 0.000 2.050 131 Q HA -0.326 nan 4.340 nan 0.000 0.202 131 Q C 2.318 178.238 176.000 -0.133 0.000 0.980 131 Q CA 2.844 58.502 55.803 -0.242 0.000 0.840 131 Q CB -0.347 28.334 28.738 -0.095 0.000 0.898 131 Q HN 0.415 8.307 8.270 -0.450 0.108 0.424 132 D N 0.034 120.363 120.400 -0.120 0.000 2.144 132 D HA -0.268 nan 4.640 nan 0.000 0.199 132 D C 2.540 178.751 176.300 -0.148 0.000 0.984 132 D CA 3.262 57.203 54.000 -0.098 0.000 0.834 132 D CB -0.347 40.406 40.800 -0.079 0.000 0.955 132 D HN -0.112 8.184 8.370 -0.124 0.000 0.465 133 L N 0.108 121.223 121.223 -0.180 0.000 2.017 133 L HA -0.306 nan 4.340 nan 0.000 0.208 133 L C 1.707 178.302 176.870 -0.459 0.000 1.073 133 L CA 3.222 57.847 54.840 -0.358 0.000 0.745 133 L CB -0.474 41.405 42.059 -0.299 0.000 0.894 133 L HN -0.271 7.885 8.230 -0.123 0.000 0.432 134 A N -0.979 121.715 122.820 -0.209 0.000 1.908 134 A HA -0.386 nan 4.320 nan 0.000 0.218 134 A C 2.038 179.623 177.584 0.001 0.000 1.181 134 A CA 3.262 55.285 52.037 -0.024 0.000 0.627 134 A CB -0.941 18.133 19.000 0.123 0.000 0.818 134 A HN 0.397 8.446 8.150 -0.170 0.000 0.445 135 R N -1.571 118.913 120.500 -0.026 0.000 2.092 135 R HA -0.275 nan 4.340 nan 0.000 0.231 135 R C 2.976 179.275 176.300 -0.002 0.000 1.119 135 R CA 3.112 59.217 56.100 0.008 0.000 0.970 135 R CB 0.041 30.341 30.300 -0.001 0.000 0.864 135 R HN 0.020 8.259 8.270 -0.051 0.000 0.440 136 S N 0.766 116.419 115.700 -0.079 0.000 2.419 136 S HA -0.242 nan 4.470 nan 0.000 0.233 136 S C 0.996 175.642 174.600 0.076 0.000 1.016 136 S CA 3.162 61.331 58.200 -0.053 0.000 0.974 136 S CB -0.246 62.866 63.200 -0.148 0.000 0.786 136 S HN 0.196 8.421 8.310 -0.141 0.000 0.492 137 Y N -1.364 118.958 120.300 0.037 0.000 2.523 137 Y HA -0.033 nan 4.550 nan 0.000 0.279 137 Y C 0.333 176.262 175.900 0.048 0.000 1.139 137 Y CA -1.296 56.829 58.100 0.042 0.000 1.296 137 Y CB 0.344 38.834 38.460 0.050 0.000 1.045 137 Y HN -0.796 7.298 8.280 -0.055 0.152 0.538 138 G N -0.756 108.158 108.800 0.190 0.000 2.221 138 G HA2 -0.382 nan 3.960 nan 0.000 0.265 138 G HA3 -0.382 nan 3.960 nan 0.000 0.265 138 G C -0.414 174.574 174.900 0.147 0.000 1.041 138 G CA 0.481 45.663 45.100 0.136 0.000 0.807 138 G HN -0.342 7.830 8.290 0.146 0.205 0.502 139 I N -4.777 115.900 120.570 0.179 0.000 2.892 139 I HA 0.570 nan 4.170 nan 0.000 0.306 139 I C -3.043 173.173 176.117 0.165 0.000 1.078 139 I CA -3.476 57.925 61.300 0.169 0.000 1.032 139 I CB 1.358 39.479 38.000 0.203 0.000 1.229 139 I HN -0.486 7.840 8.210 0.193 0.000 0.435 140 P HA 0.086 nan 4.420 nan 0.000 0.272 140 P C -2.225 175.202 177.300 0.211 0.000 1.223 140 P CA -0.419 62.765 63.100 0.140 0.000 0.784 140 P CB 0.693 32.445 31.700 0.086 0.000 0.923 141 Y N 1.636 121.977 120.300 0.067 0.000 2.364 141 Y HA 0.689 nan 4.550 nan 0.000 0.340 141 Y C -1.713 174.207 175.900 0.034 0.000 0.975 141 Y CA -1.776 56.370 58.100 0.077 0.000 1.089 141 Y CB 2.173 40.690 38.460 0.094 0.000 1.192 141 Y HN -0.131 8.294 8.280 0.242 0.000 0.454 142 I N 8.168 128.402 120.570 -0.560 0.000 2.499 142 I HA 0.245 nan 4.170 nan 0.000 0.288 142 I C -1.634 174.043 176.117 -0.734 0.000 1.048 142 I CA -0.752 60.229 61.300 -0.532 0.000 1.062 142 I CB 4.187 42.031 38.000 -0.260 0.000 1.238 142 I HN 0.884 8.821 8.210 -0.455 0.000 0.426 143 E N 6.028 125.861 120.200 -0.612 0.000 2.266 143 E HA 0.547 nan 4.350 nan 0.000 0.277 143 E C -1.109 175.323 176.600 -0.280 0.000 1.018 143 E CA -0.481 55.652 56.400 -0.444 0.000 0.840 143 E CB 1.837 31.363 29.700 -0.289 0.000 1.082 143 E HN 0.290 8.361 8.360 -0.481 0.000 0.395 144 T N 0.006 114.413 114.554 -0.244 0.000 2.883 144 T HA 0.512 nan 4.350 nan 0.000 0.296 144 T C -1.749 172.855 174.700 -0.159 0.000 1.117 144 T CA -1.959 60.030 62.100 -0.184 0.000 1.006 144 T CB 3.137 71.903 68.868 -0.170 0.000 1.191 144 T HN 0.698 8.780 8.240 -0.264 0.000 0.508 145 S N 0.446 116.060 115.700 -0.143 0.000 2.779 145 S HA 0.480 nan 4.470 nan 0.000 0.293 145 S C -0.124 174.380 174.600 -0.160 0.000 1.150 145 S CA -2.225 55.882 58.200 -0.156 0.000 1.057 145 S CB 1.203 64.302 63.200 -0.169 0.000 1.021 145 S HN 0.505 8.633 8.310 -0.135 0.101 0.485 146 A N 8.801 131.544 122.820 -0.128 0.000 2.070 146 A HA -0.142 nan 4.320 nan 0.000 0.220 146 A C 0.039 177.470 177.584 -0.255 0.000 1.159 146 A CA 2.480 54.475 52.037 -0.070 0.000 0.656 146 A CB -0.282 18.773 19.000 0.092 0.000 0.800 146 A HN 0.166 8.440 8.150 -0.099 -0.184 0.453 147 K N -3.913 116.108 120.400 -0.631 0.000 2.031 147 K HA -0.135 nan 4.320 nan 0.000 0.205 147 K C 1.294 177.596 176.600 -0.498 0.000 1.049 147 K CA 2.284 57.892 56.287 -1.133 0.000 0.939 147 K CB 0.253 32.100 32.500 -1.089 0.000 0.717 147 K HN -0.412 7.522 8.250 -0.471 0.033 0.438 148 T N -6.727 107.644 114.554 -0.305 0.000 3.057 148 T HA 0.134 nan 4.350 nan 0.000 0.254 148 T C 1.213 175.835 174.700 -0.130 0.000 1.094 148 T CA -0.028 61.963 62.100 -0.182 0.000 1.088 148 T CB 0.600 69.382 68.868 -0.144 0.000 0.934 148 T HN -0.471 7.590 8.240 -0.297 0.000 0.497 149 R N -1.026 119.396 120.500 -0.131 0.000 3.728 149 R HA -0.341 nan 4.340 nan 0.000 0.478 149 R C -1.056 175.185 176.300 -0.099 0.000 0.932 149 R CA 1.211 57.253 56.100 -0.097 0.000 1.317 149 R CB -1.002 29.253 30.300 -0.074 0.000 1.987 149 R HN 0.079 8.211 8.270 -0.166 0.039 0.509 150 Q N 1.325 121.060 119.800 -0.108 0.000 2.263 150 Q HA -0.150 nan 4.340 nan 0.000 0.289 150 Q C 0.763 176.696 176.000 -0.112 0.000 1.061 150 Q CA 1.921 57.662 55.803 -0.103 0.000 0.927 150 Q CB 0.319 28.994 28.738 -0.104 0.000 1.154 150 Q HN -0.610 7.512 8.270 -0.120 0.076 0.378 151 G N 4.999 113.733 108.800 -0.109 0.000 2.189 151 G HA2 -0.481 nan 3.960 nan 0.000 0.267 151 G HA3 -0.481 nan 3.960 nan 0.000 0.267 151 G C 0.297 175.127 174.900 -0.116 0.000 0.975 151 G CA 1.468 46.495 45.100 -0.121 0.000 0.644 151 G HN 0.490 8.720 8.290 -0.100 0.000 0.537 152 V N 2.113 121.969 119.914 -0.097 0.000 2.244 152 V HA -0.501 nan 4.120 nan 0.000 0.244 152 V C 1.354 177.421 176.094 -0.046 0.000 1.042 152 V CA 4.801 67.079 62.300 -0.036 0.000 1.006 152 V CB -0.516 31.282 31.823 -0.041 0.000 0.641 152 V HN -0.444 7.621 8.190 -0.101 0.064 0.446 153 E N -1.045 119.023 120.200 -0.221 0.000 2.110 153 E HA -0.466 nan 4.350 nan 0.000 0.193 153 E C 1.895 178.179 176.600 -0.525 0.000 0.988 153 E CA 3.664 59.730 56.400 -0.557 0.000 0.804 153 E CB -0.713 28.571 29.700 -0.693 0.000 0.745 153 E HN 0.180 8.420 8.360 -0.200 0.000 0.458 154 D N -0.685 119.560 120.400 -0.258 0.000 2.104 154 D HA -0.280 nan 4.640 nan 0.000 0.194 154 D C 1.901 178.148 176.300 -0.088 0.000 0.994 154 D CA 3.098 57.018 54.000 -0.133 0.000 0.830 154 D CB -0.503 40.235 40.800 -0.103 0.000 0.959 154 D HN -0.219 8.010 8.370 -0.214 0.013 0.452 155 A N -0.804 121.951 122.820 -0.108 0.000 1.883 155 A HA -0.268 nan 4.320 nan 0.000 0.217 155 A C 2.392 179.889 177.584 -0.145 0.000 1.186 155 A CA 3.147 55.093 52.037 -0.151 0.000 0.624 155 A CB -0.601 18.256 19.000 -0.239 0.000 0.822 155 A HN 0.264 8.345 8.150 -0.116 0.000 0.444 156 F N -2.784 117.094 119.950 -0.119 0.000 2.206 156 F HA -0.296 nan 4.527 nan 0.000 0.298 156 F C 2.156 178.007 175.800 0.084 0.000 1.090 156 F CA 4.573 62.547 58.000 -0.044 0.000 1.323 156 F CB -0.012 38.955 39.000 -0.056 0.000 1.028 156 F HN -0.582 7.830 8.300 0.186 0.000 0.492 157 Y N -1.713 118.637 120.300 0.083 0.000 2.314 157 Y HA -0.249 nan 4.550 nan 0.000 0.293 157 Y C 2.682 178.557 175.900 -0.041 0.000 1.129 157 Y CA 0.895 58.993 58.100 -0.002 0.000 1.201 157 Y CB -1.580 36.876 38.460 -0.006 0.000 0.999 157 Y HN 0.621 8.841 8.280 0.085 0.111 0.541 158 T N 3.810 118.437 114.554 0.122 0.000 2.746 158 T HA -0.352 nan 4.350 nan 0.000 0.267 158 T C 1.588 176.294 174.700 0.010 0.000 1.039 158 T CA 5.305 67.432 62.100 0.045 0.000 1.142 158 T CB -0.544 68.333 68.868 0.014 0.000 0.866 158 T HN 0.333 8.637 8.240 0.107 0.000 0.444 159 L N 0.964 122.182 121.223 -0.009 0.000 2.042 159 L HA -0.310 nan 4.340 nan 0.000 0.210 159 L C 1.290 178.116 176.870 -0.074 0.000 1.076 159 L CA 3.251 58.069 54.840 -0.037 0.000 0.749 159 L CB -0.341 41.676 42.059 -0.070 0.000 0.893 159 L HN -0.419 7.805 8.230 -0.009 0.000 0.432 160 V N -0.496 119.346 119.914 -0.120 0.000 2.332 160 V HA -0.564 nan 4.120 nan 0.000 0.248 160 V C 2.313 178.247 176.094 -0.265 0.000 1.055 160 V CA 4.621 66.706 62.300 -0.359 0.000 1.038 160 V CB -1.028 30.517 31.823 -0.464 0.000 0.651 160 V HN -0.259 7.909 8.190 -0.037 0.000 0.450 161 R N -1.717 118.708 120.500 -0.126 0.000 2.120 161 R HA -0.372 nan 4.340 nan 0.000 0.234 161 R C 2.485 178.777 176.300 -0.014 0.000 1.123 161 R CA 3.582 59.645 56.100 -0.061 0.000 0.975 161 R CB -0.337 29.951 30.300 -0.019 0.000 0.866 161 R HN 0.190 8.411 8.270 -0.083 0.000 0.446 162 E N -0.927 119.270 120.200 -0.005 0.000 2.072 162 E HA -0.237 nan 4.350 nan 0.000 0.191 162 E C 2.885 179.521 176.600 0.061 0.000 0.985 162 E CA 2.548 58.970 56.400 0.037 0.000 0.801 162 E CB -0.374 29.348 29.700 0.037 0.000 0.750 162 E HN -0.202 8.068 8.360 -0.018 0.079 0.452 163 I N 0.719 121.303 120.570 0.023 0.000 2.179 163 I HA -0.490 nan 4.170 nan 0.000 0.242 163 I C 2.044 178.243 176.117 0.138 0.000 1.088 163 I CA 3.853 65.198 61.300 0.075 0.000 1.357 163 I CB -0.340 37.703 38.000 0.072 0.000 1.051 163 I HN -0.014 8.178 8.210 -0.030 0.000 0.409 164 R N -1.142 119.411 120.500 0.089 0.000 2.139 164 R HA -0.332 nan 4.340 nan 0.000 0.243 164 R C 1.721 178.086 176.300 0.107 0.000 1.145 164 R CA 2.991 59.163 56.100 0.120 0.000 0.976 164 R CB -0.169 30.171 30.300 0.066 0.000 0.866 164 R HN 0.032 8.299 8.270 -0.005 0.000 0.449 165 Q N -4.537 115.323 119.800 0.100 0.000 2.206 165 Q HA 0.105 nan 4.340 nan 0.000 0.265 165 Q C -0.520 175.544 176.000 0.106 0.000 0.866 165 Q CA -0.826 55.028 55.803 0.085 0.000 1.073 165 Q CB 0.708 29.482 28.738 0.059 0.000 1.165 165 Q HN -0.524 7.689 8.270 0.096 0.115 0.465 166 H N 0.000 119.100 119.070 0.050 0.000 2.539 166 H HA 0.000 nan 4.556 nan 0.000 0.296 166 H CA 0.000 56.078 56.048 0.050 0.000 1.023 166 H CB 0.000 29.799 29.762 0.061 0.000 1.292 166 H HN 0.000 8.345 8.280 0.229 0.072 0.496