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 1p9n_1_B DATA FIRST_RESID 2 DATA SEQUENCE IPLLAFAAWS GTGKTTLLKK LIPALCARGI RPGLIKHTHH DXXXXXXXXD DATA SEQUENCE SYELRKAGAA QTIVASQQRW ALXTETPDEE ELDLQFLASR XDTSKLDLIL DATA SEQUENCE VEGFKHEEIA KIVLFRDGAG HRPEELVIDR HVIAVASDVP LNLDVALLDI DATA SEQUENCE NDVEGLADFV VEWXQKQN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 2 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 3 P HA 0.641 nan 4.420 nan 0.000 0.285 3 P C -1.697 175.678 177.300 0.125 0.000 1.285 3 P CA -0.697 62.450 63.100 0.078 0.000 0.854 3 P CB 1.849 33.592 31.700 0.072 0.000 1.180 4 L N -1.059 120.263 121.223 0.165 0.000 2.371 4 L HA 0.832 5.172 4.340 0.000 0.000 0.262 4 L C -0.993 175.962 176.870 0.142 0.000 1.006 4 L CA -1.195 53.714 54.840 0.115 0.000 0.818 4 L CB 2.242 44.326 42.059 0.041 0.000 1.354 4 L HN 0.343 nan 8.230 nan 0.000 0.415 5 L N 2.017 123.280 121.223 0.066 0.000 2.516 5 L HA 0.838 5.178 4.340 0.000 0.000 0.267 5 L C -0.225 176.693 176.870 0.080 0.000 0.957 5 L CA -0.256 54.578 54.840 -0.011 0.000 0.860 5 L CB 1.794 43.754 42.059 -0.165 0.000 1.265 5 L HN 1.013 nan 8.230 nan 0.000 0.403 6 A N 3.519 126.375 122.820 0.059 0.000 2.346 6 A HA 0.575 4.896 4.320 0.000 0.000 0.252 6 A C -0.854 176.873 177.584 0.238 0.000 1.089 6 A CA 0.147 52.267 52.037 0.138 0.000 0.797 6 A CB 0.252 19.300 19.000 0.080 0.000 1.047 6 A HN 0.652 nan 8.150 nan 0.000 0.494 7 F N 0.329 120.290 119.950 0.019 0.000 2.766 7 F HA 0.452 4.979 4.527 0.000 0.000 0.355 7 F C 0.702 176.539 175.800 0.062 0.000 1.434 7 F CA -0.179 57.831 58.000 0.016 0.000 1.139 7 F CB 0.534 39.540 39.000 0.010 0.000 1.816 7 F HN 0.750 nan 8.300 nan 0.000 0.600 8 A N 1.696 124.581 122.820 0.109 0.000 2.483 8 A HA 0.731 5.051 4.320 0.000 0.000 0.238 8 A C 0.008 177.680 177.584 0.147 0.000 1.070 8 A CA 0.573 52.738 52.037 0.214 0.000 0.770 8 A CB 0.186 19.334 19.000 0.246 0.000 1.008 8 A HN 1.011 nan 8.150 nan 0.000 0.497 9 A N 1.712 124.746 122.820 0.357 0.000 2.530 9 A HA 0.519 4.840 4.320 0.000 0.000 0.297 9 A C -0.798 177.170 177.584 0.641 0.000 1.059 9 A CA -0.440 51.758 52.037 0.268 0.000 0.782 9 A CB 0.362 19.463 19.000 0.168 0.000 1.301 9 A HN 0.883 nan 8.150 nan 0.000 0.394 10 W N 2.058 123.337 121.300 -0.035 0.000 2.237 10 W HA 0.373 5.033 4.660 0.000 0.000 0.335 10 W C 0.634 177.133 176.519 -0.033 0.000 1.230 10 W CA -0.443 56.886 57.345 -0.026 0.000 1.253 10 W CB 1.086 30.556 29.460 0.016 0.000 1.129 10 W HN 0.829 nan 8.180 nan 0.000 0.590 11 S N 1.374 117.174 115.700 0.167 0.000 3.954 11 S HA 0.110 4.580 4.470 0.000 0.000 0.469 11 S C 0.291 174.933 174.600 0.071 0.000 1.092 11 S CA 1.288 59.529 58.200 0.068 0.000 0.837 11 S CB -0.560 62.659 63.200 0.032 0.000 0.854 11 S HN 1.039 nan 8.310 nan 0.000 0.435 12 G N 1.562 110.389 108.800 0.044 0.000 2.551 12 G HA2 0.174 4.134 3.960 0.000 0.000 0.604 12 G HA3 0.174 4.134 3.960 0.000 0.000 0.604 12 G C 0.516 175.438 174.900 0.036 0.000 1.116 12 G CA 0.249 45.369 45.100 0.034 0.000 1.285 12 G HN 1.524 nan 8.290 nan 0.000 0.586 13 T N 0.650 115.221 114.554 0.028 0.000 2.708 13 T HA -0.356 3.994 4.350 0.000 0.000 0.227 13 T C 3.366 178.088 174.700 0.037 0.000 1.277 13 T CA 4.136 66.252 62.100 0.028 0.000 1.075 13 T CB -1.032 67.847 68.868 0.017 0.000 0.791 13 T HN 2.593 nan 8.240 nan 0.000 0.495 14 G N 3.133 111.954 108.800 0.035 0.000 3.515 14 G HA2 -0.558 3.402 3.960 0.000 0.000 0.339 14 G HA3 -0.558 3.402 3.960 0.000 0.000 0.339 14 G C 1.286 176.219 174.900 0.055 0.000 1.554 14 G CA 2.978 48.103 45.100 0.041 0.000 1.684 14 G HN 1.250 nan 8.290 nan 0.000 1.168 15 K N -0.852 119.596 120.400 0.080 0.000 2.304 15 K HA -0.141 4.179 4.320 0.000 0.000 0.204 15 K C 2.149 178.784 176.600 0.060 0.000 1.044 15 K CA 2.209 58.561 56.287 0.109 0.000 0.932 15 K CB -0.628 31.968 32.500 0.160 0.000 0.735 15 K HN 0.430 nan 8.250 nan 0.000 0.468 16 T N 0.619 115.196 114.554 0.038 0.000 2.978 16 T HA -0.015 4.336 4.350 0.000 0.000 0.262 16 T C 1.625 176.328 174.700 0.004 0.000 1.063 16 T CA 1.410 63.516 62.100 0.011 0.000 1.140 16 T CB -0.044 68.829 68.868 0.009 0.000 0.886 16 T HN 0.424 nan 8.240 nan 0.000 0.470 17 T N 2.798 117.361 114.554 0.015 0.000 2.978 17 T HA 0.182 4.532 4.350 0.000 0.000 0.262 17 T C 1.840 176.550 174.700 0.017 0.000 1.063 17 T CA 0.223 62.331 62.100 0.012 0.000 1.140 17 T CB -0.138 68.740 68.868 0.016 0.000 0.886 17 T HN 0.160 nan 8.240 nan 0.000 0.470 18 L N 1.469 122.712 121.223 0.032 0.000 1.950 18 L HA 0.043 4.384 4.340 0.000 0.000 0.210 18 L C 2.262 179.142 176.870 0.017 0.000 1.079 18 L CA 1.687 56.556 54.840 0.048 0.000 0.754 18 L CB -0.972 41.147 42.059 0.100 0.000 0.889 18 L HN 0.239 nan 8.230 nan 0.000 0.433 19 L N 0.692 121.906 121.223 -0.016 0.000 2.089 19 L HA -0.300 4.040 4.340 0.000 0.000 0.213 19 L C 2.796 179.623 176.870 -0.071 0.000 1.079 19 L CA 1.864 56.642 54.840 -0.104 0.000 0.758 19 L CB -0.724 41.236 42.059 -0.165 0.000 0.891 19 L HN 0.461 nan 8.230 nan 0.000 0.433 20 K N 0.764 121.140 120.400 -0.040 0.000 2.286 20 K HA -0.224 4.096 4.320 0.000 0.000 0.203 20 K C 1.680 178.265 176.600 -0.026 0.000 1.045 20 K CA 1.565 57.833 56.287 -0.032 0.000 0.935 20 K CB 0.110 32.599 32.500 -0.018 0.000 0.737 20 K HN 0.405 nan 8.250 nan 0.000 0.460 21 K N -0.216 120.173 120.400 -0.018 0.000 2.365 21 K HA 0.108 4.428 4.320 0.000 0.000 0.195 21 K C 1.896 178.490 176.600 -0.009 0.000 1.079 21 K CA -0.097 56.186 56.287 -0.008 0.000 0.979 21 K CB 0.172 32.676 32.500 0.006 0.000 0.929 21 K HN 0.074 nan 8.250 nan 0.000 0.523 22 L N 1.570 122.782 121.223 -0.020 0.000 2.217 22 L HA -0.080 4.260 4.340 0.000 0.000 0.211 22 L C 1.829 178.672 176.870 -0.045 0.000 1.107 22 L CA 0.668 55.495 54.840 -0.020 0.000 0.783 22 L CB -0.024 42.016 42.059 -0.032 0.000 0.919 22 L HN 0.143 nan 8.230 nan 0.000 0.442 23 I N 0.997 121.527 120.570 -0.067 0.000 2.090 23 I HA -0.188 3.982 4.170 0.000 0.000 0.236 23 I C 0.014 176.108 176.117 -0.039 0.000 1.064 23 I CA 1.620 62.880 61.300 -0.067 0.000 1.324 23 I CB -2.703 35.254 38.000 -0.073 0.000 1.044 23 I HN 0.165 nan 8.210 nan 0.000 0.399 24 P HA -0.164 nan 4.420 nan 0.000 0.214 24 P C 1.692 178.987 177.300 -0.010 0.000 1.163 24 P CA 2.291 65.379 63.100 -0.018 0.000 0.889 24 P CB -0.119 31.572 31.700 -0.015 0.000 0.790 25 A N -0.831 121.986 122.820 -0.004 0.000 1.958 25 A HA -0.213 4.107 4.320 0.000 0.000 0.221 25 A C 2.195 179.784 177.584 0.008 0.000 1.178 25 A CA 1.747 53.788 52.037 0.007 0.000 0.642 25 A CB -1.761 17.248 19.000 0.016 0.000 0.816 25 A HN 0.159 nan 8.150 nan 0.000 0.453 26 L N -1.312 119.911 121.223 -0.001 0.000 2.240 26 L HA -0.159 4.181 4.340 0.000 0.000 0.211 26 L C 2.540 179.410 176.870 -0.000 0.000 1.106 26 L CA 0.760 55.601 54.840 0.002 0.000 0.793 26 L CB -0.477 41.576 42.059 -0.011 0.000 0.927 26 L HN 0.486 nan 8.230 nan 0.000 0.446 27 C N -0.356 118.939 119.300 -0.007 0.000 2.466 27 C HA -0.042 4.418 4.460 0.000 0.000 0.278 27 C C 3.138 178.127 174.990 -0.001 0.000 1.288 27 C CA 0.447 59.461 59.018 -0.007 0.000 1.722 27 C CB -0.953 26.779 27.740 -0.013 0.000 2.017 27 C HN 0.610 nan 8.230 nan 0.000 0.488 28 A N 1.161 123.981 122.820 0.001 0.000 1.915 28 A HA -0.255 4.066 4.320 0.000 0.000 0.220 28 A C 1.850 179.440 177.584 0.009 0.000 1.198 28 A CA 1.920 53.960 52.037 0.006 0.000 0.647 28 A CB -0.442 18.563 19.000 0.009 0.000 0.825 28 A HN 0.634 nan 8.150 nan 0.000 0.456 29 R N -0.789 119.719 120.500 0.013 0.000 2.547 29 R HA 0.361 4.701 4.340 0.000 0.000 0.258 29 R C 1.024 177.332 176.300 0.012 0.000 1.115 29 R CA 0.616 56.726 56.100 0.016 0.000 1.152 29 R CB -0.795 29.520 30.300 0.024 0.000 1.221 29 R HN 0.798 nan 8.270 nan 0.000 0.539 30 G N 0.549 109.354 108.800 0.007 0.000 2.246 30 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 30 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 30 G C -0.142 174.760 174.900 0.004 0.000 1.055 30 G CA -0.191 44.912 45.100 0.004 0.000 0.851 30 G HN 0.228 nan 8.290 nan 0.000 0.500 31 I N 0.282 120.854 120.570 0.004 0.000 2.339 31 I HA 0.337 4.507 4.170 0.000 0.000 0.290 31 I C 0.792 176.906 176.117 -0.005 0.000 0.994 31 I CA -0.800 60.502 61.300 0.004 0.000 1.191 31 I CB 1.432 39.439 38.000 0.011 0.000 1.343 31 I HN 0.109 nan 8.210 nan 0.000 0.458 32 R N 7.703 128.199 120.500 -0.007 0.000 2.235 32 R HA 0.300 4.640 4.340 0.000 0.000 0.338 32 R C -2.346 173.942 176.300 -0.020 0.000 1.087 32 R CA -1.392 54.698 56.100 -0.016 0.000 0.948 32 R CB 0.563 30.854 30.300 -0.015 0.000 1.099 32 R HN 0.368 nan 8.270 nan 0.000 0.483 33 P HA 0.186 nan 4.420 nan 0.000 0.290 33 P C -0.466 176.804 177.300 -0.049 0.000 1.276 33 P CA -0.371 62.706 63.100 -0.038 0.000 0.808 33 P CB 1.888 33.558 31.700 -0.050 0.000 0.966 34 G N 3.251 112.023 108.800 -0.046 0.000 2.452 34 G HA2 0.563 4.523 3.960 0.000 0.000 0.324 34 G HA3 0.563 4.523 3.960 0.000 0.000 0.324 34 G C -1.434 173.436 174.900 -0.051 0.000 1.214 34 G CA -0.595 44.474 45.100 -0.052 0.000 0.947 34 G HN 0.578 nan 8.290 nan 0.000 0.478 35 L N 3.669 124.862 121.223 -0.050 0.000 2.415 35 L HA 0.515 4.855 4.340 0.000 0.000 0.268 35 L C -0.928 175.944 176.870 0.003 0.000 0.984 35 L CA -0.641 54.179 54.840 -0.033 0.000 0.853 35 L CB 1.055 43.084 42.059 -0.050 0.000 1.215 35 L HN 0.440 nan 8.230 nan 0.000 0.419 36 I N 5.423 126.012 120.570 0.032 0.000 2.282 36 I HA 0.247 4.417 4.170 0.000 0.000 0.290 36 I C 0.311 176.593 176.117 0.275 0.000 1.090 36 I CA -0.178 61.180 61.300 0.096 0.000 1.231 36 I CB 0.964 38.968 38.000 0.005 0.000 1.434 36 I HN 0.520 nan 8.210 nan 0.000 0.487 37 K N 5.461 126.012 120.400 0.251 0.000 2.095 37 K HA 0.353 4.673 4.320 0.000 0.000 0.252 37 K C -0.871 175.874 176.600 0.241 0.000 0.977 37 K CA -0.534 55.910 56.287 0.261 0.000 0.900 37 K CB 1.295 33.866 32.500 0.118 0.000 1.060 37 K HN 0.428 nan 8.250 nan 0.000 0.449 38 H N 1.359 120.366 119.070 -0.105 0.000 2.744 38 H HA 0.296 4.853 4.556 0.000 0.000 0.339 38 H C -1.271 173.942 175.328 -0.190 0.000 1.004 38 H CA -0.187 55.608 56.048 -0.423 0.000 1.257 38 H CB 1.622 30.578 29.762 -1.342 0.000 1.552 38 H HN 0.780 nan 8.280 nan 0.000 0.522 39 T N 1.861 116.560 114.554 0.242 0.000 2.735 39 T HA 0.322 4.672 4.350 0.000 0.000 0.262 39 T C -0.120 174.750 174.700 0.284 0.000 0.955 39 T CA 0.055 62.290 62.100 0.226 0.000 1.022 39 T CB 1.085 70.027 68.868 0.123 0.000 1.455 39 T HN 0.797 nan 8.240 nan 0.000 0.583 40 H N -1.955 117.168 119.070 0.088 0.000 3.678 40 H HA 0.351 4.907 4.556 0.000 0.000 0.246 40 H C 1.070 176.423 175.328 0.041 0.000 1.016 40 H CA -0.095 55.984 56.048 0.052 0.000 1.104 40 H CB 0.214 29.977 29.762 0.002 0.000 1.449 40 H HN 0.501 nan 8.280 nan 0.000 0.606 41 H N 1.671 120.804 119.070 0.105 0.000 2.562 41 H HA 0.034 4.590 4.556 0.000 0.000 0.274 41 H C -0.291 175.043 175.328 0.010 0.000 1.038 41 H CA 0.956 57.031 56.048 0.046 0.000 1.161 41 H CB -0.597 29.183 29.762 0.030 0.000 1.318 41 H HN 0.463 nan 8.280 nan 0.000 0.617 52 S N -1.312 114.452 115.700 0.105 0.000 4.626 52 S HA -0.075 4.395 4.470 0.000 0.000 0.046 52 S C 0.812 175.481 174.600 0.114 0.000 0.859 52 S CA 0.181 58.432 58.200 0.085 0.000 0.923 52 S CB -1.596 61.642 63.200 0.062 0.000 0.434 52 S HN 0.240 nan 8.310 nan 0.000 0.796 53 Y N 3.489 123.798 120.300 0.016 0.000 2.029 53 Y HA -0.287 4.263 4.550 0.000 0.000 0.269 53 Y C 1.929 177.836 175.900 0.013 0.000 1.201 53 Y CA 2.570 60.679 58.100 0.015 0.000 1.115 53 Y CB -0.711 37.758 38.460 0.015 0.000 0.945 53 Y HN 0.536 nan 8.280 nan 0.000 0.497 54 E N 0.214 120.283 120.200 -0.218 0.000 2.035 54 E HA -0.287 4.063 4.350 0.000 0.000 0.204 54 E C 2.277 178.757 176.600 -0.199 0.000 1.025 54 E CA 1.965 58.183 56.400 -0.303 0.000 0.835 54 E CB -0.711 28.912 29.700 -0.129 0.000 0.764 54 E HN 0.517 nan 8.360 nan 0.000 0.457 55 L N 0.518 121.688 121.223 -0.089 0.000 2.283 55 L HA -0.262 4.078 4.340 0.000 0.000 0.217 55 L C 2.561 179.397 176.870 -0.057 0.000 1.104 55 L CA 1.217 56.025 54.840 -0.054 0.000 0.772 55 L CB -0.598 41.451 42.059 -0.017 0.000 0.899 55 L HN 0.166 nan 8.230 nan 0.000 0.439 56 R N -0.310 120.145 120.500 -0.075 0.000 2.052 56 R HA -0.031 4.309 4.340 0.000 0.000 0.224 56 R C 2.236 178.481 176.300 -0.093 0.000 1.149 56 R CA 0.431 56.503 56.100 -0.046 0.000 0.962 56 R CB -0.132 30.182 30.300 0.023 0.000 0.856 56 R HN 0.115 nan 8.270 nan 0.000 0.433 57 K N 0.886 121.158 120.400 -0.214 0.000 2.281 57 K HA -0.080 4.240 4.320 0.000 0.000 0.203 57 K C 1.817 178.341 176.600 -0.125 0.000 1.046 57 K CA 1.120 57.287 56.287 -0.200 0.000 0.938 57 K CB -0.160 32.122 32.500 -0.364 0.000 0.737 57 K HN 0.180 nan 8.250 nan 0.000 0.458 58 A N -0.186 122.565 122.820 -0.115 0.000 1.929 58 A HA 0.039 4.359 4.320 0.000 0.000 0.216 58 A C 1.704 179.259 177.584 -0.047 0.000 1.176 58 A CA 1.968 53.960 52.037 -0.074 0.000 0.628 58 A CB -0.035 18.926 19.000 -0.065 0.000 0.816 58 A HN 0.397 nan 8.150 nan 0.000 0.444 59 G N -3.264 105.512 108.800 -0.040 0.000 3.658 59 G HA2 0.307 4.267 3.960 0.000 0.000 0.220 59 G HA3 0.307 4.267 3.960 0.000 0.000 0.220 59 G C 0.258 175.151 174.900 -0.012 0.000 0.917 59 G CA 0.104 45.190 45.100 -0.023 0.000 0.865 59 G HN 1.207 nan 8.290 nan 0.000 0.652 60 A N 1.244 124.058 122.820 -0.012 0.000 2.671 60 A HA 0.795 5.115 4.320 0.000 0.000 0.306 60 A C 1.675 179.266 177.584 0.011 0.000 1.473 60 A CA 1.204 53.241 52.037 -0.000 0.000 1.155 60 A CB 0.154 19.154 19.000 0.000 0.000 1.123 60 A HN 1.517 nan 8.150 nan 0.000 0.545 61 A N 2.680 125.509 122.820 0.014 0.000 1.859 61 A HA -0.183 4.137 4.320 0.000 0.000 0.218 61 A C 1.239 178.845 177.584 0.038 0.000 1.209 61 A CA 1.365 53.417 52.037 0.025 0.000 0.639 61 A CB -0.467 18.548 19.000 0.025 0.000 0.835 61 A HN 0.777 nan 8.150 nan 0.000 0.450 62 Q N -0.003 119.819 119.800 0.037 0.000 2.377 62 Q HA 0.406 4.746 4.340 0.000 0.000 0.249 62 Q C -0.476 175.547 176.000 0.038 0.000 1.005 62 Q CA -0.178 55.652 55.803 0.045 0.000 0.912 62 Q CB 0.994 29.760 28.738 0.046 0.000 1.223 62 Q HN 0.418 nan 8.270 nan 0.000 0.459 63 T N 2.500 117.083 114.554 0.049 0.000 2.952 63 T HA 0.742 5.092 4.350 0.000 0.000 0.286 63 T C -1.048 173.686 174.700 0.057 0.000 1.024 63 T CA -0.704 61.423 62.100 0.045 0.000 1.029 63 T CB 0.781 69.680 68.868 0.052 0.000 1.094 63 T HN 0.597 nan 8.240 nan 0.000 0.515 64 I N 3.173 123.771 120.570 0.048 0.000 2.637 64 I HA 0.493 4.663 4.170 0.000 0.000 0.285 64 I C -1.767 174.384 176.117 0.057 0.000 1.222 64 I CA -0.688 60.651 61.300 0.064 0.000 1.067 64 I CB 1.237 39.246 38.000 0.015 0.000 1.279 64 I HN 0.369 nan 8.210 nan 0.000 0.441 65 V N 7.022 126.994 119.914 0.098 0.000 2.394 65 V HA 0.800 4.920 4.120 0.000 0.000 0.282 65 V C 0.569 176.741 176.094 0.130 0.000 1.031 65 V CA -0.272 62.081 62.300 0.088 0.000 0.881 65 V CB 1.182 33.055 31.823 0.084 0.000 0.982 65 V HN 0.784 nan 8.190 nan 0.000 0.451 66 A N 3.779 126.652 122.820 0.089 0.000 2.340 66 A HA 0.922 5.242 4.320 0.000 0.000 0.331 66 A C -0.118 177.522 177.584 0.093 0.000 1.140 66 A CA -0.351 51.757 52.037 0.118 0.000 0.801 66 A CB 1.987 20.999 19.000 0.020 0.000 1.234 66 A HN 0.794 nan 8.150 nan 0.000 0.469 67 S N -0.508 115.262 115.700 0.116 0.000 2.903 67 S HA 0.340 4.810 4.470 0.000 0.000 0.314 67 S C 0.541 175.187 174.600 0.077 0.000 1.177 67 S CA -0.257 57.990 58.200 0.078 0.000 0.859 67 S CB 0.909 64.150 63.200 0.068 0.000 1.265 67 S HN 0.681 nan 8.310 nan 0.000 0.584 68 Q N -0.161 119.672 119.800 0.054 0.000 2.172 68 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 68 Q C 1.258 177.288 176.000 0.050 0.000 0.964 68 Q CA 0.970 56.800 55.803 0.046 0.000 0.855 68 Q CB 0.022 28.779 28.738 0.031 0.000 0.918 68 Q HN 0.444 nan 8.270 nan 0.000 0.444 69 Q N -0.139 119.690 119.800 0.047 0.000 2.442 69 Q HA 0.139 4.479 4.340 0.000 0.000 0.228 69 Q C 0.377 176.397 176.000 0.034 0.000 0.902 69 Q CA 0.605 56.428 55.803 0.034 0.000 0.933 69 Q CB 0.904 29.652 28.738 0.016 0.000 1.071 69 Q HN 0.324 nan 8.270 nan 0.000 0.562 70 R N -0.426 120.105 120.500 0.052 0.000 2.739 70 R HA 0.560 4.900 4.340 0.000 0.000 0.271 70 R C -1.209 175.179 176.300 0.146 0.000 1.010 70 R CA -0.885 55.231 56.100 0.027 0.000 0.897 70 R CB 0.975 31.252 30.300 -0.037 0.000 1.236 70 R HN 0.035 nan 8.270 nan 0.000 0.466 71 W N 0.573 121.872 121.300 -0.002 0.000 2.781 71 W HA 0.793 5.453 4.660 0.000 0.000 0.333 71 W C -1.628 174.890 176.519 -0.001 0.000 1.047 71 W CA -1.152 56.192 57.345 -0.001 0.000 1.236 71 W CB 1.437 30.896 29.460 -0.002 0.000 1.394 71 W HN 0.767 nan 8.180 nan 0.000 0.466 72 A N 5.447 128.465 122.820 0.331 0.000 2.294 72 A HA 0.831 5.152 4.320 0.000 0.000 0.330 72 A C -1.236 176.542 177.584 0.322 0.000 1.133 72 A CA -0.801 51.369 52.037 0.222 0.000 0.836 72 A CB 1.909 20.976 19.000 0.112 0.000 1.190 72 A HN 0.797 nan 8.150 nan 0.000 0.492 76 E N 2.450 122.687 120.200 0.061 0.000 2.360 76 E HA 0.350 4.700 4.350 0.000 0.000 0.269 76 E C 0.482 177.106 176.600 0.040 0.000 1.022 76 E CA 0.037 56.467 56.400 0.050 0.000 0.887 76 E CB 0.890 30.617 29.700 0.045 0.000 0.990 76 E HN 0.746 nan 8.360 nan 0.000 0.426 77 T N -0.716 113.856 114.554 0.030 0.000 3.866 77 T HA 0.290 4.640 4.350 0.000 0.000 0.241 77 T C -2.392 172.312 174.700 0.006 0.000 1.017 77 T CA -1.196 60.913 62.100 0.016 0.000 1.300 77 T CB 0.585 69.462 68.868 0.015 0.000 0.968 77 T HN 0.066 nan 8.240 nan 0.000 0.595 78 P HA 0.075 nan 4.420 nan 0.000 0.251 78 P C 0.546 177.845 177.300 -0.002 0.000 1.251 78 P CA 0.452 63.555 63.100 0.005 0.000 0.763 78 P CB -0.017 31.688 31.700 0.009 0.000 1.067 79 D N 1.454 121.851 120.400 -0.005 0.000 2.156 79 D HA -0.205 4.435 4.640 0.000 0.000 0.190 79 D C 1.077 177.370 176.300 -0.012 0.000 0.998 79 D CA 2.059 56.051 54.000 -0.012 0.000 0.842 79 D CB -0.257 40.529 40.800 -0.023 0.000 0.974 79 D HN 0.353 nan 8.370 nan 0.000 0.447 80 E N -2.333 117.859 120.200 -0.012 0.000 1.898 80 E HA -0.024 4.326 4.350 0.000 0.000 0.149 80 E C -0.340 176.256 176.600 -0.008 0.000 0.730 80 E CA 0.122 56.516 56.400 -0.009 0.000 1.286 80 E CB -1.516 28.178 29.700 -0.008 0.000 2.711 80 E HN 0.445 nan 8.360 nan 0.000 0.519 81 E N 0.233 120.426 120.200 -0.012 0.000 2.762 81 E HA 0.749 5.099 4.350 0.000 0.000 0.193 81 E C -0.648 175.954 176.600 0.003 0.000 0.700 81 E CA -1.017 55.380 56.400 -0.006 0.000 1.196 81 E CB 0.296 29.979 29.700 -0.030 0.000 1.804 81 E HN -0.172 nan 8.360 nan 0.000 0.381 82 E N -0.332 119.882 120.200 0.022 0.000 2.663 82 E HA -0.101 4.249 4.350 0.000 0.000 0.190 82 E C -0.610 176.052 176.600 0.102 0.000 1.367 82 E CA 0.420 56.858 56.400 0.064 0.000 0.699 82 E CB -1.677 28.047 29.700 0.040 0.000 1.132 82 E HN 0.647 nan 8.360 nan 0.000 0.402 83 L N -1.100 120.245 121.223 0.203 0.000 3.048 83 L HA 0.175 4.515 4.340 0.000 0.000 0.278 83 L C 0.830 177.921 176.870 0.368 0.000 1.057 83 L CA -0.520 54.551 54.840 0.385 0.000 1.073 83 L CB 0.190 42.425 42.059 0.294 0.000 1.802 83 L HN 0.126 nan 8.230 nan 0.000 0.562 84 D N 1.933 122.455 120.400 0.204 0.000 2.472 84 D HA 0.005 4.645 4.640 0.000 0.000 0.248 84 D C 0.929 177.287 176.300 0.097 0.000 1.174 84 D CA 0.614 54.696 54.000 0.137 0.000 0.883 84 D CB 1.052 41.917 40.800 0.108 0.000 1.149 84 D HN 0.107 nan 8.370 nan 0.000 0.488 85 L N 3.105 124.294 121.223 -0.057 0.000 2.022 85 L HA -0.160 4.180 4.340 0.000 0.000 0.204 85 L C 2.343 179.177 176.870 -0.060 0.000 1.076 85 L CA 0.659 55.375 54.840 -0.207 0.000 0.749 85 L CB -0.582 41.271 42.059 -0.343 0.000 0.903 85 L HN 0.481 nan 8.230 nan 0.000 0.439 86 Q N -0.060 119.730 119.800 -0.016 0.000 2.340 86 Q HA -0.306 4.034 4.340 0.000 0.000 0.215 86 Q C 1.784 177.822 176.000 0.064 0.000 0.998 86 Q CA 2.297 58.112 55.803 0.019 0.000 0.921 86 Q CB -0.400 28.363 28.738 0.042 0.000 0.926 86 Q HN 0.504 nan 8.270 nan 0.000 0.426 87 F N -1.049 118.883 119.950 -0.029 0.000 2.188 87 F HA 0.083 4.610 4.527 0.000 0.000 0.289 87 F C 1.444 177.237 175.800 -0.012 0.000 1.082 87 F CA 0.654 58.647 58.000 -0.011 0.000 1.282 87 F CB -0.135 38.866 39.000 0.002 0.000 1.060 87 F HN 0.045 nan 8.300 nan 0.000 0.493 88 L N 0.589 121.745 121.223 -0.113 0.000 2.351 88 L HA -0.220 4.120 4.340 0.000 0.000 0.220 88 L C 2.612 179.350 176.870 -0.219 0.000 1.127 88 L CA 0.857 55.572 54.840 -0.208 0.000 0.786 88 L CB -1.189 40.860 42.059 -0.016 0.000 0.914 88 L HN 0.376 nan 8.230 nan 0.000 0.443 89 A N 0.420 123.137 122.820 -0.172 0.000 1.832 89 A HA -0.178 4.143 4.320 0.000 0.000 0.214 89 A C 2.471 179.968 177.584 -0.145 0.000 1.204 89 A CA 1.559 53.519 52.037 -0.128 0.000 0.606 89 A CB -0.888 18.061 19.000 -0.084 0.000 0.849 89 A HN 0.452 nan 8.150 nan 0.000 0.445 90 S N 0.019 115.626 115.700 -0.156 0.000 2.441 90 S HA -0.142 4.328 4.470 0.000 0.000 0.242 90 S C 1.296 175.789 174.600 -0.178 0.000 1.018 90 S CA 0.660 58.777 58.200 -0.138 0.000 0.988 90 S CB -0.491 62.643 63.200 -0.110 0.000 0.778 90 S HN 0.432 nan 8.310 nan 0.000 0.498 94 T N -1.610 112.938 114.554 -0.011 0.000 3.163 94 T HA -0.049 4.301 4.350 0.000 0.000 0.260 94 T C 1.568 176.263 174.700 -0.008 0.000 1.156 94 T CA 0.992 63.083 62.100 -0.015 0.000 1.072 94 T CB -0.139 68.717 68.868 -0.020 0.000 0.937 94 T HN 0.190 nan 8.240 nan 0.000 0.528 95 S N 0.386 116.085 115.700 -0.000 0.000 2.527 95 S HA 0.157 4.627 4.470 0.000 0.000 0.222 95 S C 1.551 176.152 174.600 0.001 0.000 0.985 95 S CA -0.120 58.081 58.200 0.002 0.000 0.921 95 S CB -0.179 63.026 63.200 0.008 0.000 0.772 95 S HN 0.372 nan 8.310 nan 0.000 0.529 96 K N 1.062 121.461 120.400 -0.001 0.000 2.514 96 K HA 0.414 4.734 4.320 0.000 0.000 0.207 96 K C -0.826 175.765 176.600 -0.015 0.000 1.035 96 K CA -0.209 56.074 56.287 -0.005 0.000 1.113 96 K CB -0.074 32.424 32.500 -0.003 0.000 0.846 96 K HN 0.419 nan 8.250 nan 0.000 0.491 97 L N -0.045 121.170 121.223 -0.014 0.000 2.409 97 L HA 0.372 4.712 4.340 0.000 0.000 0.262 97 L C 0.177 177.041 176.870 -0.009 0.000 0.992 97 L CA -0.661 54.169 54.840 -0.016 0.000 0.817 97 L CB 2.221 44.266 42.059 -0.023 0.000 1.350 97 L HN -0.104 nan 8.230 nan 0.000 0.411 98 D N 0.888 121.286 120.400 -0.004 0.000 2.482 98 D HA 0.239 4.879 4.640 0.000 0.000 0.251 98 D C -0.363 175.947 176.300 0.017 0.000 1.073 98 D CA 0.466 54.468 54.000 0.004 0.000 0.892 98 D CB 1.989 42.792 40.800 0.005 0.000 1.202 98 D HN 0.030 nan 8.370 nan 0.000 0.496 99 L N 1.643 122.878 121.223 0.020 0.000 2.526 99 L HA 0.424 4.764 4.340 0.000 0.000 0.263 99 L C -1.712 175.170 176.870 0.020 0.000 0.943 99 L CA -0.422 54.444 54.840 0.045 0.000 0.859 99 L CB 2.438 44.539 42.059 0.070 0.000 1.313 99 L HN -0.189 nan 8.230 nan 0.000 0.406 100 I N 5.428 126.013 120.570 0.026 0.000 2.330 100 I HA 0.320 4.490 4.170 0.000 0.000 0.289 100 I C 0.007 176.126 176.117 0.003 0.000 1.001 100 I CA -0.562 60.738 61.300 -0.000 0.000 1.193 100 I CB 1.498 39.492 38.000 -0.011 0.000 1.345 100 I HN 0.383 nan 8.210 nan 0.000 0.461 101 L N 6.906 128.114 121.223 -0.025 0.000 2.331 101 L HA 0.355 4.695 4.340 0.000 0.000 0.278 101 L C -0.302 176.572 176.870 0.007 0.000 1.106 101 L CA -0.606 54.213 54.840 -0.035 0.000 0.824 101 L CB 1.166 43.143 42.059 -0.136 0.000 1.142 101 L HN 0.330 nan 8.230 nan 0.000 0.443 102 V N 3.375 123.324 119.914 0.059 0.000 2.304 102 V HA 0.272 4.393 4.120 0.000 0.000 0.278 102 V C 0.002 176.222 176.094 0.211 0.000 1.018 102 V CA -0.537 61.826 62.300 0.105 0.000 0.814 102 V CB 1.287 33.137 31.823 0.046 0.000 1.021 102 V HN 0.803 nan 8.190 nan 0.000 0.440 103 E N 3.669 124.024 120.200 0.257 0.000 2.212 103 E HA 0.663 5.013 4.350 0.000 0.000 0.268 103 E C 0.860 177.634 176.600 0.290 0.000 0.902 103 E CA 0.242 56.794 56.400 0.253 0.000 0.779 103 E CB 1.977 31.773 29.700 0.160 0.000 1.172 103 E HN 0.696 nan 8.360 nan 0.000 0.409 104 G N 3.392 112.299 108.800 0.179 0.000 2.490 104 G HA2 -0.275 3.686 3.960 0.000 0.000 0.214 104 G HA3 -0.275 3.686 3.960 0.000 0.000 0.214 104 G C -0.138 174.661 174.900 -0.168 0.000 1.151 104 G CA -0.056 45.038 45.100 -0.009 0.000 0.684 104 G HN 0.478 nan 8.290 nan 0.000 0.518 105 F N 3.575 123.548 119.950 0.039 0.000 2.533 105 F HA 0.523 5.051 4.527 0.000 0.000 0.378 105 F C 0.872 176.650 175.800 -0.036 0.000 1.070 105 F CA 0.072 58.082 58.000 0.016 0.000 1.172 105 F CB 0.645 39.717 39.000 0.121 0.000 1.085 105 F HN 0.076 nan 8.300 nan 0.000 0.552 106 K N 3.074 123.461 120.400 -0.022 0.000 2.118 106 K HA 0.407 4.727 4.320 0.000 0.000 0.267 106 K C -0.270 176.280 176.600 -0.083 0.000 0.991 106 K CA -0.726 55.453 56.287 -0.179 0.000 0.916 106 K CB 0.268 32.519 32.500 -0.415 0.000 1.041 106 K HN 0.530 nan 8.250 nan 0.000 0.455 107 H N -0.430 118.691 119.070 0.085 0.000 2.982 107 H HA -0.110 4.446 4.556 0.000 0.000 0.336 107 H C -1.080 174.303 175.328 0.092 0.000 1.302 107 H CA 0.287 56.386 56.048 0.084 0.000 1.204 107 H CB -1.569 28.233 29.762 0.065 0.000 1.502 107 H HN 0.643 nan 8.280 nan 0.000 0.446 108 E N 0.332 120.624 120.200 0.154 0.000 2.288 108 E HA 0.431 4.781 4.350 0.000 0.000 0.268 108 E C -0.093 176.504 176.600 -0.004 0.000 0.885 108 E CA -0.725 55.728 56.400 0.089 0.000 0.767 108 E CB 1.190 30.937 29.700 0.079 0.000 1.220 108 E HN 0.112 nan 8.360 nan 0.000 0.427 109 E N 2.243 122.390 120.200 -0.089 0.000 2.201 109 E HA 0.200 4.550 4.350 0.000 0.000 0.272 109 E C -0.533 175.804 176.600 -0.439 0.000 1.228 109 E CA -0.220 55.946 56.400 -0.389 0.000 1.305 109 E CB -0.234 29.355 29.700 -0.185 0.000 1.381 109 E HN 0.331 nan 8.360 nan 0.000 0.475 110 I N -2.234 118.133 120.570 -0.338 0.000 2.865 110 I HA 0.734 4.904 4.170 0.000 0.000 0.302 110 I C -0.085 175.988 176.117 -0.073 0.000 1.140 110 I CA -1.981 59.233 61.300 -0.144 0.000 1.021 110 I CB 0.936 38.912 38.000 -0.040 0.000 1.233 110 I HN 0.069 nan 8.210 nan 0.000 0.427 111 A N 4.070 126.918 122.820 0.047 0.000 2.587 111 A HA 0.216 4.537 4.320 0.000 0.000 0.235 111 A C 0.191 177.726 177.584 -0.081 0.000 1.044 111 A CA 0.459 52.512 52.037 0.027 0.000 0.754 111 A CB -0.104 18.890 19.000 -0.010 0.000 0.968 111 A HN 0.810 nan 8.150 nan 0.000 0.509 112 K N 1.741 122.097 120.400 -0.074 0.000 2.375 112 K HA 0.731 5.052 4.320 0.000 0.000 0.249 112 K C -1.554 174.929 176.600 -0.196 0.000 0.942 112 K CA -0.597 55.631 56.287 -0.098 0.000 0.806 112 K CB 1.344 33.843 32.500 -0.000 0.000 1.227 112 K HN 0.649 nan 8.250 nan 0.000 0.430 113 I N 4.216 124.597 120.570 -0.315 0.000 2.439 113 I HA 0.171 4.342 4.170 0.000 0.000 0.283 113 I C 0.327 176.197 176.117 -0.412 0.000 1.023 113 I CA -0.922 60.122 61.300 -0.426 0.000 1.100 113 I CB 1.791 39.345 38.000 -0.743 0.000 1.238 113 I HN 0.412 nan 8.210 nan 0.000 0.445 114 V N 6.513 126.259 119.914 -0.281 0.000 3.950 114 V HA 0.265 4.385 4.120 0.000 0.000 0.265 114 V C 0.012 175.944 176.094 -0.270 0.000 0.909 114 V CA -0.348 61.779 62.300 -0.287 0.000 0.910 114 V CB 0.663 32.316 31.823 -0.284 0.000 1.213 114 V HN 0.512 nan 8.190 nan 0.000 0.409 115 L N 0.645 121.719 121.223 -0.247 0.000 3.138 115 L HA 0.323 4.663 4.340 0.000 0.000 0.248 115 L C -1.769 175.029 176.870 -0.120 0.000 0.954 115 L CA -0.037 54.719 54.840 -0.139 0.000 1.147 115 L CB 1.189 43.196 42.059 -0.086 0.000 1.648 115 L HN 0.599 nan 8.230 nan 0.000 0.567 116 F N 4.551 124.384 119.950 -0.195 0.000 2.469 116 F HA 0.758 5.285 4.527 0.000 0.000 0.332 116 F C 0.013 175.737 175.800 -0.126 0.000 1.103 116 F CA -0.608 57.275 58.000 -0.194 0.000 0.979 116 F CB 1.421 40.297 39.000 -0.208 0.000 1.137 116 F HN 0.533 nan 8.300 nan 0.000 0.463 117 R N 4.413 124.995 120.500 0.136 0.000 2.850 117 R HA 0.218 4.558 4.340 0.000 0.000 0.266 117 R C -1.243 175.111 176.300 0.090 0.000 1.782 117 R CA -0.440 55.763 56.100 0.172 0.000 1.310 117 R CB 0.088 30.410 30.300 0.038 0.000 1.337 117 R HN 0.722 nan 8.270 nan 0.000 0.546 118 D N 1.197 121.839 120.400 0.403 0.000 2.341 118 D HA 0.353 4.993 4.640 0.000 0.000 0.235 118 D C 1.306 177.662 176.300 0.094 0.000 1.265 118 D CA 2.491 56.674 54.000 0.304 0.000 0.888 118 D CB 0.672 41.710 40.800 0.396 0.000 1.192 118 D HN 0.601 nan 8.370 nan 0.000 0.462 119 G N 0.501 109.341 108.800 0.066 0.000 5.005 119 G HA2 -0.190 3.770 3.960 0.000 0.000 0.251 119 G HA3 -0.190 3.770 3.960 0.000 0.000 0.251 119 G C 0.293 175.203 174.900 0.017 0.000 1.536 119 G CA 0.328 45.451 45.100 0.038 0.000 1.060 119 G HN 1.105 nan 8.290 nan 0.000 0.683 120 A N 1.601 124.421 122.820 0.001 0.000 2.671 120 A HA 0.768 5.088 4.320 0.000 0.000 0.306 120 A C 1.228 178.794 177.584 -0.030 0.000 1.473 120 A CA 1.656 53.691 52.037 -0.004 0.000 1.155 120 A CB -0.811 18.188 19.000 -0.002 0.000 1.123 120 A HN 2.637 nan 8.150 nan 0.000 0.545 121 G N 1.792 110.593 108.800 0.003 0.000 2.315 121 G HA2 0.164 4.124 3.960 0.000 0.000 0.296 121 G HA3 0.164 4.124 3.960 0.000 0.000 0.296 121 G C -0.187 174.754 174.900 0.067 0.000 1.289 121 G CA -0.245 44.880 45.100 0.042 0.000 0.996 121 G HN 1.242 nan 8.290 nan 0.000 0.487 122 H N 0.555 119.585 119.070 -0.065 0.000 2.839 122 H HA 0.748 5.304 4.556 0.000 0.000 0.211 122 H C 0.772 176.141 175.328 0.069 0.000 1.535 122 H CA 0.447 56.495 56.048 -0.000 0.000 1.621 122 H CB -0.030 29.747 29.762 0.025 0.000 1.522 122 H HN 0.835 nan 8.280 nan 0.000 0.873 123 R N 0.587 121.207 120.500 0.200 0.000 2.828 123 R HA 0.375 4.715 4.340 0.000 0.000 0.264 123 R C -2.555 173.927 176.300 0.303 0.000 1.022 123 R CA -1.619 54.625 56.100 0.239 0.000 1.021 123 R CB 1.258 31.657 30.300 0.167 0.000 1.163 123 R HN 0.266 nan 8.270 nan 0.000 0.494 124 P HA -0.162 nan 4.420 nan 0.000 0.277 124 P C -0.238 177.149 177.300 0.145 0.000 1.309 124 P CA 0.576 63.779 63.100 0.171 0.000 0.908 124 P CB 0.234 31.900 31.700 -0.056 0.000 1.178 125 E N -1.885 118.356 120.200 0.068 0.000 3.811 125 E HA -0.306 4.044 4.350 0.000 0.000 0.301 125 E C 0.293 176.948 176.600 0.092 0.000 0.657 125 E CA 1.722 58.158 56.400 0.060 0.000 1.066 125 E CB -1.507 28.226 29.700 0.056 0.000 1.589 125 E HN 0.491 nan 8.360 nan 0.000 0.431 126 E N 0.678 120.967 120.200 0.148 0.000 1.985 126 E HA 0.263 4.613 4.350 0.000 0.000 0.268 126 E C -0.722 175.924 176.600 0.075 0.000 1.219 126 E CA 0.303 56.816 56.400 0.188 0.000 0.942 126 E CB -0.400 29.517 29.700 0.363 0.000 1.045 126 E HN 0.343 nan 8.360 nan 0.000 0.413 127 L N 2.437 123.702 121.223 0.071 0.000 2.932 127 L HA 0.106 4.446 4.340 0.000 0.000 0.225 127 L C -0.594 176.306 176.870 0.049 0.000 1.056 127 L CA -0.686 54.153 54.840 -0.003 0.000 1.130 127 L CB -0.815 41.208 42.059 -0.061 0.000 1.367 127 L HN 0.039 nan 8.230 nan 0.000 0.627 128 V N 4.406 124.389 119.914 0.115 0.000 2.459 128 V HA 0.073 4.193 4.120 0.000 0.000 0.255 128 V C 0.946 177.085 176.094 0.075 0.000 1.015 128 V CA 0.361 62.725 62.300 0.105 0.000 1.163 128 V CB -0.332 31.576 31.823 0.143 0.000 1.109 128 V HN 0.504 nan 8.190 nan 0.000 0.473 129 I N 6.248 126.843 120.570 0.042 0.000 2.668 129 I HA 0.066 4.236 4.170 0.000 0.000 0.309 129 I C 0.817 176.952 176.117 0.030 0.000 1.195 129 I CA 0.136 61.451 61.300 0.025 0.000 1.919 129 I CB -1.364 36.641 38.000 0.008 0.000 1.551 129 I HN 0.627 nan 8.210 nan 0.000 0.908 130 D N 4.583 125.017 120.400 0.056 0.000 2.370 130 D HA -0.058 4.582 4.640 0.000 0.000 0.235 130 D C 1.149 177.423 176.300 -0.044 0.000 1.228 130 D CA 0.026 54.053 54.000 0.047 0.000 0.884 130 D CB 0.498 41.391 40.800 0.156 0.000 1.201 130 D HN 0.291 nan 8.370 nan 0.000 0.456 131 R N 0.567 120.949 120.500 -0.197 0.000 2.526 131 R HA -0.020 4.320 4.340 0.000 0.000 0.223 131 R C 0.347 176.399 176.300 -0.413 0.000 1.250 131 R CA 0.433 56.367 56.100 -0.277 0.000 1.227 131 R CB -0.092 30.026 30.300 -0.303 0.000 1.109 131 R HN 0.473 nan 8.270 nan 0.000 0.499 132 H N -2.192 116.913 119.070 0.059 0.000 2.824 132 H HA 0.117 4.673 4.556 0.000 0.000 0.238 132 H C 0.450 175.805 175.328 0.045 0.000 0.931 132 H CA -0.104 55.984 56.048 0.066 0.000 1.090 132 H CB 0.167 29.969 29.762 0.067 0.000 1.433 132 H HN -0.140 nan 8.280 nan 0.000 0.437 133 V N 4.777 124.769 119.914 0.130 0.000 2.681 133 V HA -0.115 4.005 4.120 0.000 0.000 0.306 133 V C 1.656 177.776 176.094 0.044 0.000 1.077 133 V CA 1.041 63.370 62.300 0.047 0.000 1.224 133 V CB -0.017 31.815 31.823 0.014 0.000 0.879 133 V HN 0.424 nan 8.190 nan 0.000 0.494 134 I N 2.165 122.742 120.570 0.012 0.000 3.833 134 I HA 0.806 4.976 4.170 0.000 0.000 0.328 134 I C 0.178 176.379 176.117 0.141 0.000 1.554 134 I CA -0.077 61.272 61.300 0.081 0.000 1.116 134 I CB 0.422 38.464 38.000 0.070 0.000 1.182 134 I HN 0.646 nan 8.210 nan 0.000 0.459 135 A N 0.261 123.105 122.820 0.040 0.000 2.290 135 A HA 0.489 4.809 4.320 0.000 0.000 0.274 135 A C -1.216 176.329 177.584 -0.065 0.000 0.892 135 A CA -0.493 51.554 52.037 0.018 0.000 0.688 135 A CB -0.044 19.084 19.000 0.214 0.000 0.951 135 A HN 0.007 nan 8.150 nan 0.000 0.344 136 V N 0.461 120.321 119.914 -0.090 0.000 2.975 136 V HA 0.881 5.001 4.120 0.000 0.000 0.318 136 V C 0.763 176.798 176.094 -0.099 0.000 1.077 136 V CA 0.071 62.304 62.300 -0.111 0.000 1.000 136 V CB 1.995 33.755 31.823 -0.104 0.000 1.066 136 V HN 2.132 nan 8.190 nan 0.000 0.452 137 A N 1.815 124.581 122.820 -0.090 0.000 2.763 137 A HA 0.668 4.988 4.320 0.000 0.000 0.325 137 A C -0.194 177.375 177.584 -0.025 0.000 1.209 137 A CA -0.246 51.757 52.037 -0.057 0.000 0.764 137 A CB 0.976 19.948 19.000 -0.046 0.000 1.120 137 A HN 0.686 nan 8.150 nan 0.000 0.463 138 S N 0.553 116.224 115.700 -0.048 0.000 2.730 138 S HA 0.526 4.996 4.470 0.000 0.000 0.284 138 S C 0.272 174.848 174.600 -0.040 0.000 1.153 138 S CA 0.102 58.273 58.200 -0.048 0.000 0.995 138 S CB 0.777 63.852 63.200 -0.209 0.000 1.058 138 S HN 0.676 nan 8.310 nan 0.000 0.552 139 D N 0.487 120.869 120.400 -0.031 0.000 2.535 139 D HA 0.281 4.921 4.640 0.000 0.000 0.229 139 D C -0.553 175.708 176.300 -0.064 0.000 1.238 139 D CA -0.039 53.949 54.000 -0.020 0.000 0.824 139 D CB 0.006 40.825 40.800 0.031 0.000 1.045 139 D HN 0.182 nan 8.370 nan 0.000 0.500 140 V N 0.552 120.379 119.914 -0.145 0.000 2.852 140 V HA 0.303 4.423 4.120 0.000 0.000 0.300 140 V C -2.484 173.478 176.094 -0.220 0.000 1.205 140 V CA -1.545 60.649 62.300 -0.178 0.000 0.940 140 V CB 2.574 34.258 31.823 -0.232 0.000 1.047 140 V HN -0.148 nan 8.190 nan 0.000 0.429 141 P HA 0.452 nan 4.420 nan 0.000 0.271 141 P C -1.139 176.048 177.300 -0.187 0.000 1.228 141 P CA 0.103 63.113 63.100 -0.150 0.000 0.797 141 P CB 0.303 31.938 31.700 -0.109 0.000 0.914 142 L N -3.629 117.501 121.223 -0.155 0.000 3.150 142 L HA 0.354 4.694 4.340 0.000 0.000 0.231 142 L C -1.060 175.740 176.870 -0.117 0.000 0.994 142 L CA -0.949 53.800 54.840 -0.151 0.000 1.050 142 L CB 0.039 41.969 42.059 -0.214 0.000 1.506 142 L HN 0.125 nan 8.230 nan 0.000 0.420 143 N N 0.849 119.493 118.700 -0.093 0.000 2.294 143 N HA 0.834 5.575 4.740 0.000 0.000 0.248 143 N C -0.521 174.947 175.510 -0.070 0.000 1.300 143 N CA -0.004 53.003 53.050 -0.072 0.000 0.925 143 N CB 0.771 39.225 38.487 -0.055 0.000 1.188 143 N HN 0.676 nan 8.380 nan 0.000 0.512 144 L N -1.271 119.919 121.223 -0.056 0.000 2.977 144 L HA 0.134 4.474 4.340 0.000 0.000 0.310 144 L C -1.030 175.817 176.870 -0.038 0.000 0.832 144 L CA -0.525 54.285 54.840 -0.049 0.000 1.090 144 L CB 0.812 42.835 42.059 -0.061 0.000 1.684 144 L HN 0.361 nan 8.230 nan 0.000 0.348 145 D N 0.037 120.418 120.400 -0.032 0.000 2.567 145 D HA 0.318 4.958 4.640 0.000 0.000 0.268 145 D C -0.959 175.331 176.300 -0.017 0.000 1.448 145 D CA 0.501 54.488 54.000 -0.021 0.000 0.811 145 D CB 2.416 43.209 40.800 -0.012 0.000 1.192 145 D HN 0.071 nan 8.370 nan 0.000 0.488 146 V N 0.442 120.338 119.914 -0.029 0.000 3.049 146 V HA 0.729 4.849 4.120 0.000 0.000 0.309 146 V C -0.739 175.312 176.094 -0.070 0.000 1.148 146 V CA -0.667 61.618 62.300 -0.024 0.000 0.990 146 V CB 2.000 33.821 31.823 -0.003 0.000 1.039 146 V HN 0.148 nan 8.190 nan 0.000 0.430 147 A N 4.815 127.572 122.820 -0.105 0.000 2.639 147 A HA 0.371 4.691 4.320 0.000 0.000 0.229 147 A C -0.461 176.998 177.584 -0.208 0.000 1.062 147 A CA 0.693 52.581 52.037 -0.247 0.000 0.761 147 A CB -0.078 18.587 19.000 -0.558 0.000 0.988 147 A HN 1.248 nan 8.150 nan 0.000 0.510 148 L N 2.710 123.796 121.223 -0.228 0.000 2.470 148 L HA 0.632 4.972 4.340 0.000 0.000 0.268 148 L C -1.121 175.648 176.870 -0.169 0.000 0.964 148 L CA -0.317 54.423 54.840 -0.167 0.000 0.839 148 L CB 1.258 43.236 42.059 -0.134 0.000 1.276 148 L HN 0.772 nan 8.230 nan 0.000 0.403 149 L N 2.144 123.291 121.223 -0.127 0.000 2.279 149 L HA 0.542 4.882 4.340 0.000 0.000 0.262 149 L C -0.763 176.072 176.870 -0.058 0.000 1.019 149 L CA -0.980 53.808 54.840 -0.088 0.000 0.823 149 L CB 1.989 44.023 42.059 -0.042 0.000 1.358 149 L HN 0.490 nan 8.230 nan 0.000 0.432 150 D N 0.855 121.234 120.400 -0.035 0.000 2.347 150 D HA 0.155 4.795 4.640 0.000 0.000 0.235 150 D C 0.668 176.967 176.300 -0.001 0.000 1.149 150 D CA -0.205 53.780 54.000 -0.025 0.000 0.850 150 D CB 0.972 41.759 40.800 -0.022 0.000 1.061 150 D HN 0.479 nan 8.370 nan 0.000 0.487 151 I N 3.394 123.965 120.570 0.002 0.000 3.381 151 I HA -0.127 4.043 4.170 0.000 0.000 0.328 151 I C -0.302 175.833 176.117 0.029 0.000 1.153 151 I CA 0.735 62.050 61.300 0.025 0.000 1.218 151 I CB -0.435 37.584 38.000 0.030 0.000 0.989 151 I HN 0.346 nan 8.210 nan 0.000 0.593 152 N N 0.059 118.772 118.700 0.021 0.000 2.113 152 N HA 0.046 4.786 4.740 0.000 0.000 0.223 152 N C -0.377 175.145 175.510 0.021 0.000 1.310 152 N CA -0.223 52.840 53.050 0.021 0.000 0.896 152 N CB 0.418 38.912 38.487 0.012 0.000 1.097 152 N HN 0.184 nan 8.380 nan 0.000 0.507 153 D N 1.234 121.648 120.400 0.024 0.000 2.518 153 D HA 0.080 4.720 4.640 0.000 0.000 0.230 153 D C 1.471 177.797 176.300 0.042 0.000 1.138 153 D CA -0.499 53.517 54.000 0.027 0.000 0.964 153 D CB 0.509 41.322 40.800 0.020 0.000 1.011 153 D HN -0.007 nan 8.370 nan 0.000 0.517 154 V N 1.603 121.542 119.914 0.042 0.000 2.282 154 V HA -0.237 3.883 4.120 0.000 0.000 0.249 154 V C 1.935 178.063 176.094 0.056 0.000 1.057 154 V CA 1.305 63.636 62.300 0.052 0.000 1.032 154 V CB -0.593 31.253 31.823 0.038 0.000 0.645 154 V HN 0.295 nan 8.190 nan 0.000 0.447 155 E N 1.801 122.027 120.200 0.044 0.000 2.048 155 E HA -0.185 4.165 4.350 0.000 0.000 0.202 155 E C 2.389 179.026 176.600 0.061 0.000 1.021 155 E CA 2.055 58.482 56.400 0.045 0.000 0.825 155 E CB -1.286 28.434 29.700 0.034 0.000 0.756 155 E HN 0.678 nan 8.360 nan 0.000 0.454 156 G N 1.469 110.305 108.800 0.060 0.000 2.421 156 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 156 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 156 G C 1.733 176.707 174.900 0.124 0.000 1.171 156 G CA 0.708 45.854 45.100 0.076 0.000 0.775 156 G HN 0.207 nan 8.290 nan 0.000 0.543 157 L N 0.589 121.884 121.223 0.120 0.000 1.990 157 L HA -0.146 4.194 4.340 0.000 0.000 0.213 157 L C 3.340 180.309 176.870 0.165 0.000 1.072 157 L CA 1.657 56.599 54.840 0.169 0.000 0.755 157 L CB -0.379 41.766 42.059 0.144 0.000 0.889 157 L HN 0.327 nan 8.230 nan 0.000 0.432 158 A N -0.550 122.339 122.820 0.116 0.000 1.917 158 A HA -0.285 4.035 4.320 0.000 0.000 0.219 158 A C 1.920 179.562 177.584 0.097 0.000 1.182 158 A CA 2.192 54.283 52.037 0.090 0.000 0.633 158 A CB -0.662 18.375 19.000 0.062 0.000 0.819 158 A HN 0.528 nan 8.150 nan 0.000 0.448 159 D N -1.348 119.121 120.400 0.115 0.000 2.123 159 D HA -0.102 4.538 4.640 0.000 0.000 0.200 159 D C 1.682 178.096 176.300 0.190 0.000 0.976 159 D CA 1.220 55.295 54.000 0.126 0.000 0.831 159 D CB -0.398 40.468 40.800 0.110 0.000 0.974 159 D HN 0.429 nan 8.370 nan 0.000 0.469 160 F N 2.349 122.337 119.950 0.063 0.000 2.095 160 F HA -0.222 4.305 4.527 0.000 0.000 0.298 160 F C 2.116 177.991 175.800 0.124 0.000 1.104 160 F CA 0.864 58.909 58.000 0.075 0.000 1.232 160 F CB -0.788 38.238 39.000 0.043 0.000 0.987 160 F HN -0.243 nan 8.300 nan 0.000 0.475 161 V N 0.448 120.285 119.914 -0.127 0.000 2.214 161 V HA -0.378 3.742 4.120 0.000 0.000 0.247 161 V C 2.558 178.662 176.094 0.016 0.000 1.051 161 V CA 2.233 64.427 62.300 -0.176 0.000 1.003 161 V CB -1.315 30.497 31.823 -0.019 0.000 0.635 161 V HN 0.282 nan 8.190 nan 0.000 0.447 162 V N -0.234 119.716 119.914 0.060 0.000 2.363 162 V HA -0.377 3.743 4.120 0.000 0.000 0.254 162 V C 2.331 178.470 176.094 0.075 0.000 1.074 162 V CA 2.417 64.762 62.300 0.075 0.000 1.069 162 V CB -0.902 30.958 31.823 0.062 0.000 0.659 162 V HN 0.642 nan 8.190 nan 0.000 0.455 163 E N -1.218 119.034 120.200 0.086 0.000 2.000 163 E HA -0.218 4.133 4.350 0.000 0.000 0.199 163 E C 1.164 177.814 176.600 0.083 0.000 1.011 163 E CA 1.224 57.686 56.400 0.102 0.000 0.836 163 E CB -0.199 29.621 29.700 0.200 0.000 0.778 163 E HN 0.634 nan 8.360 nan 0.000 0.462 167 K N 1.181 121.471 120.400 -0.183 0.000 2.655 167 K HA 0.322 4.642 4.320 0.000 0.000 0.213 167 K C -0.211 176.217 176.600 -0.285 0.000 1.126 167 K CA 0.278 56.462 56.287 -0.172 0.000 1.076 167 K CB 0.361 32.802 32.500 -0.099 0.000 1.644 167 K HN 0.369 nan 8.250 nan 0.000 0.523 168 Q N -0.831 118.810 119.800 -0.266 0.000 1.954 168 Q HA 0.024 4.364 4.340 0.000 0.000 0.149 168 Q C -0.148 175.732 176.000 -0.199 0.000 0.692 168 Q CA -0.280 55.356 55.803 -0.277 0.000 0.691 168 Q CB 0.055 28.506 28.738 -0.480 0.000 1.069 168 Q HN 0.307 nan 8.270 nan 0.000 0.351 169 N N 0.000 118.577 118.700 -0.206 0.000 1.763 169 N HA 0.000 4.740 4.740 0.000 0.000 0.220 169 N CA 0.000 52.969 53.050 -0.134 0.000 0.885 169 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667