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 3dpb_1_C DATA FIRST_RESID 19 DATA SEQUENCE ITLTYKEGAP ITIMDNGNID TELLVGTLTL GGYKTGTTST SVNFTDAAGD DATA SEQUENCE PMYLTFTSQD GNNHQFTTKV IGKDSRDFDI SPKVNGENLX XXDVVLATGS DATA SEQUENCE QDFFVRSIGS KGGKLAAGKY TDAVTVTVSN Q 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.139 176.117 0.036 0.000 1.063 19 I CA 0.000 61.320 61.300 0.034 0.000 1.566 19 I CB 0.000 38.025 38.000 0.042 0.000 1.214 20 T N 3.235 117.819 114.554 0.050 0.000 2.887 20 T HA 0.849 5.199 4.350 0.000 0.000 0.288 20 T C -1.013 173.750 174.700 0.104 0.000 1.021 20 T CA -0.809 61.328 62.100 0.061 0.000 1.000 20 T CB 2.637 71.532 68.868 0.044 0.000 1.034 20 T HN 0.377 nan 8.240 nan 0.000 0.467 21 L N 2.926 124.218 121.223 0.115 0.000 2.446 21 L HA 0.641 4.981 4.340 0.000 0.000 0.268 21 L C -0.090 176.875 176.870 0.157 0.000 0.975 21 L CA -0.013 54.927 54.840 0.168 0.000 0.848 21 L CB 1.732 43.905 42.059 0.190 0.000 1.225 21 L HN 1.171 nan 8.230 nan 0.000 0.410 22 T N 1.153 115.807 114.554 0.167 0.000 2.950 22 T HA 0.667 5.017 4.350 0.000 0.000 0.288 22 T C -1.072 173.769 174.700 0.236 0.000 1.035 22 T CA -0.666 61.535 62.100 0.168 0.000 1.028 22 T CB 1.861 70.797 68.868 0.113 0.000 1.109 22 T HN 0.426 nan 8.240 nan 0.000 0.514 23 Y N 0.273 120.622 120.300 0.082 0.000 2.421 23 Y HA 0.596 5.148 4.550 0.002 0.000 0.339 23 Y C -0.745 175.200 175.900 0.074 0.000 0.996 23 Y CA -1.045 57.105 58.100 0.084 0.000 1.046 23 Y CB 1.820 40.337 38.460 0.095 0.000 1.226 23 Y HN 0.935 nan 8.280 nan 0.000 0.445 24 K N 5.616 125.641 120.400 -0.625 0.000 2.358 24 K HA 0.283 4.603 4.320 0.000 0.000 0.260 24 K C -0.825 175.307 176.600 -0.780 0.000 0.956 24 K CA -0.544 55.459 56.287 -0.473 0.000 0.834 24 K CB 1.204 33.575 32.500 -0.215 0.000 1.102 24 K HN 0.859 nan 8.250 nan 0.000 0.431 25 E N 2.294 122.243 120.200 -0.418 0.000 2.392 25 E HA 0.067 4.417 4.350 0.000 0.000 0.264 25 E C 0.165 176.702 176.600 -0.105 0.000 1.024 25 E CA 0.041 56.347 56.400 -0.158 0.000 0.903 25 E CB 0.874 30.639 29.700 0.109 0.000 0.963 25 E HN 0.822 nan 8.360 nan 0.000 0.432 26 G N 1.909 110.687 108.800 -0.035 0.000 2.531 26 G HA2 0.451 4.411 3.960 0.000 0.000 0.253 26 G HA3 0.451 4.411 3.960 0.000 0.000 0.253 26 G C -0.557 174.339 174.900 -0.006 0.000 1.439 26 G CA 0.010 45.100 45.100 -0.017 0.000 1.056 26 G HN 0.665 nan 8.290 nan 0.000 0.555 27 A N -0.055 122.754 122.820 -0.017 0.000 2.407 27 A HA 0.578 4.898 4.320 0.000 0.000 0.248 27 A C -1.864 175.703 177.584 -0.027 0.000 1.082 27 A CA -0.689 51.335 52.037 -0.022 0.000 0.785 27 A CB -0.410 18.569 19.000 -0.034 0.000 1.020 27 A HN 0.438 nan 8.150 nan 0.000 0.489 28 P HA 0.103 nan 4.420 nan 0.000 0.269 28 P C -0.561 176.690 177.300 -0.081 0.000 1.211 28 P CA -0.012 63.066 63.100 -0.036 0.000 0.781 28 P CB 0.201 31.889 31.700 -0.020 0.000 0.877 29 I N 1.346 121.840 120.570 -0.128 0.000 2.365 29 I HA 0.158 4.328 4.170 0.000 0.000 0.291 29 I C 0.664 176.681 176.117 -0.167 0.000 1.004 29 I CA -0.060 61.120 61.300 -0.200 0.000 1.311 29 I CB 0.112 37.889 38.000 -0.372 0.000 1.401 29 I HN 0.175 nan 8.210 nan 0.000 0.491 30 T N 6.838 121.304 114.554 -0.146 0.000 2.744 30 T HA 0.486 4.837 4.350 0.000 0.000 0.291 30 T C 0.638 175.258 174.700 -0.134 0.000 0.957 30 T CA -0.438 61.594 62.100 -0.114 0.000 1.002 30 T CB 0.597 69.414 68.868 -0.085 0.000 0.919 30 T HN 0.199 nan 8.240 nan 0.000 0.468 31 I N 4.424 124.921 120.570 -0.121 0.000 2.648 31 I HA 0.100 4.270 4.170 0.000 0.000 0.284 31 I C 0.852 176.915 176.117 -0.090 0.000 1.153 31 I CA 0.121 61.350 61.300 -0.118 0.000 1.426 31 I CB 0.268 38.212 38.000 -0.093 0.000 1.381 31 I HN 0.529 nan 8.210 nan 0.000 0.571 32 M N 4.062 123.609 119.600 -0.089 0.000 2.245 32 M HA 0.093 4.573 4.480 0.000 0.000 0.292 32 M C 1.081 177.349 176.300 -0.054 0.000 1.176 32 M CA -0.108 55.151 55.300 -0.068 0.000 1.035 32 M CB 0.457 33.016 32.600 -0.068 0.000 1.440 32 M HN 0.474 nan 8.290 nan 0.000 0.494 33 D N 0.478 120.852 120.400 -0.043 0.000 2.218 33 D HA -0.167 4.473 4.640 0.000 0.000 0.204 33 D C 1.212 177.492 176.300 -0.033 0.000 0.976 33 D CA 1.300 55.279 54.000 -0.034 0.000 0.853 33 D CB 0.119 40.903 40.800 -0.028 0.000 0.939 33 D HN 0.621 nan 8.370 nan 0.000 0.481 34 N N -0.557 118.121 118.700 -0.036 0.000 2.449 34 N HA 0.060 4.801 4.740 0.000 0.000 0.191 34 N C 1.311 176.799 175.510 -0.037 0.000 1.161 34 N CA 0.876 53.907 53.050 -0.032 0.000 0.863 34 N CB 0.052 38.522 38.487 -0.029 0.000 0.980 34 N HN 0.182 nan 8.380 nan 0.000 0.458 35 G N -0.932 107.839 108.800 -0.048 0.000 2.184 35 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 35 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 35 G C 0.028 174.886 174.900 -0.070 0.000 0.975 35 G CA 0.333 45.397 45.100 -0.059 0.000 0.642 35 G HN 0.622 nan 8.290 nan 0.000 0.536 36 N N 0.115 118.773 118.700 -0.070 0.000 2.604 36 N HA 0.797 5.537 4.740 0.000 0.000 0.297 36 N C 0.543 175.981 175.510 -0.120 0.000 1.266 36 N CA -0.183 52.818 53.050 -0.082 0.000 0.961 36 N CB 1.118 39.570 38.487 -0.060 0.000 1.166 36 N HN 0.701 nan 8.380 nan 0.000 0.601 37 I N -2.541 117.942 120.570 -0.146 0.000 3.002 37 I HA 0.546 4.716 4.170 0.000 0.000 0.310 37 I C -0.413 175.620 176.117 -0.142 0.000 1.087 37 I CA -0.942 60.245 61.300 -0.188 0.000 1.017 37 I CB 1.800 39.607 38.000 -0.322 0.000 1.226 37 I HN 0.204 nan 8.210 nan 0.000 0.443 38 D N 2.126 122.444 120.400 -0.136 0.000 2.329 38 D HA 0.319 4.959 4.640 0.000 0.000 0.246 38 D C -0.228 176.013 176.300 -0.099 0.000 1.111 38 D CA 0.125 54.065 54.000 -0.100 0.000 0.941 38 D CB 1.549 42.295 40.800 -0.091 0.000 1.169 38 D HN 0.779 nan 8.370 nan 0.000 0.441 39 T N -0.061 114.452 114.554 -0.068 0.000 2.882 39 T HA 0.257 4.607 4.350 0.000 0.000 0.287 39 T C 0.369 175.043 174.700 -0.044 0.000 1.014 39 T CA -0.557 61.513 62.100 -0.049 0.000 1.049 39 T CB 0.967 69.817 68.868 -0.031 0.000 1.001 39 T HN 0.481 nan 8.240 nan 0.000 0.525 40 E N -0.946 119.239 120.200 -0.024 0.000 3.496 40 E HA -0.168 4.182 4.350 0.000 0.000 0.300 40 E C -0.154 176.423 176.600 -0.039 0.000 0.877 40 E CA 0.402 56.791 56.400 -0.019 0.000 1.050 40 E CB -2.014 27.673 29.700 -0.022 0.000 1.532 40 E HN 0.732 nan 8.360 nan 0.000 0.447 41 L N 1.036 122.226 121.223 -0.055 0.000 2.456 41 L HA 0.089 4.430 4.340 0.000 0.000 0.272 41 L C 1.002 177.846 176.870 -0.044 0.000 1.189 41 L CA -0.431 54.368 54.840 -0.068 0.000 0.846 41 L CB 0.067 42.065 42.059 -0.101 0.000 1.111 41 L HN 0.022 nan 8.230 nan 0.000 0.475 42 L N 4.308 125.502 121.223 -0.049 0.000 2.454 42 L HA 0.081 4.421 4.340 0.000 0.000 0.284 42 L C 0.773 177.649 176.870 0.010 0.000 1.139 42 L CA 0.525 55.357 54.840 -0.014 0.000 0.911 42 L CB 0.718 42.740 42.059 -0.062 0.000 1.262 42 L HN 0.450 nan 8.230 nan 0.000 0.453 43 V N 4.461 124.400 119.914 0.042 0.000 2.427 43 V HA 0.218 4.339 4.120 0.000 0.000 0.248 43 V C 1.359 177.532 176.094 0.131 0.000 1.051 43 V CA 1.381 63.708 62.300 0.044 0.000 1.048 43 V CB -1.096 30.734 31.823 0.013 0.000 0.666 43 V HN 0.972 nan 8.190 nan 0.000 0.456 44 G N -1.598 107.306 108.800 0.174 0.000 2.320 44 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 44 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 44 G C -1.240 173.730 174.900 0.117 0.000 1.306 44 G CA -0.127 45.003 45.100 0.050 0.000 0.836 44 G HN -0.058 nan 8.290 nan 0.000 0.517 45 T N 0.919 115.396 114.554 -0.128 0.000 2.841 45 T HA 0.598 4.948 4.350 0.000 0.000 0.285 45 T C -0.204 174.499 174.700 0.005 0.000 0.991 45 T CA -0.325 61.767 62.100 -0.014 0.000 0.966 45 T CB 1.329 70.189 68.868 -0.013 0.000 0.962 45 T HN 0.473 nan 8.240 nan 0.000 0.438 46 L N 2.902 124.205 121.223 0.134 0.000 2.276 46 L HA 0.470 4.810 4.340 0.000 0.000 0.286 46 L C 0.394 177.378 176.870 0.190 0.000 1.061 46 L CA -0.472 54.503 54.840 0.224 0.000 0.807 46 L CB 1.094 43.257 42.059 0.174 0.000 1.177 46 L HN 0.588 nan 8.230 nan 0.000 0.429 47 T N 4.557 119.222 114.554 0.186 0.000 2.772 47 T HA 0.418 4.768 4.350 0.000 0.000 0.288 47 T C -0.522 174.322 174.700 0.240 0.000 0.994 47 T CA -0.328 61.864 62.100 0.154 0.000 0.951 47 T CB 1.073 69.984 68.868 0.071 0.000 0.933 47 T HN 0.207 nan 8.240 nan 0.000 0.447 48 L N 4.141 125.565 121.223 0.334 0.000 2.272 48 L HA 0.796 5.136 4.340 0.000 0.000 0.289 48 L C 0.213 177.260 176.870 0.295 0.000 1.032 48 L CA 0.200 55.271 54.840 0.384 0.000 0.810 48 L CB 0.643 43.068 42.059 0.611 0.000 1.205 48 L HN 0.695 nan 8.230 nan 0.000 0.422 49 G N 1.802 110.697 108.800 0.157 0.000 2.563 49 G HA2 0.557 4.517 3.960 0.000 0.000 0.302 49 G HA3 0.557 4.517 3.960 0.000 0.000 0.302 49 G C 0.171 175.005 174.900 -0.110 0.000 1.301 49 G CA -0.203 44.869 45.100 -0.047 0.000 0.965 49 G HN 1.209 nan 8.290 nan 0.000 0.480 50 G N -0.995 107.605 108.800 -0.333 0.000 2.184 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.206 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.206 50 G C 0.367 175.165 174.900 -0.169 0.000 0.995 50 G CA 0.437 45.419 45.100 -0.197 0.000 0.651 50 G HN 1.562 nan 8.290 nan 0.000 0.511 51 Y N 0.255 120.565 120.300 0.017 0.000 2.281 51 Y HA 0.760 5.312 4.550 0.003 0.000 0.337 51 Y C 0.857 176.762 175.900 0.009 0.000 1.304 51 Y CA -1.093 57.014 58.100 0.011 0.000 1.465 51 Y CB 0.580 39.051 38.460 0.018 0.000 1.350 51 Y HN 0.102 nan 8.280 nan 0.000 0.575 52 K N 0.488 121.033 120.400 0.242 0.000 2.237 52 K HA 0.148 4.468 4.320 0.000 0.000 0.270 52 K C -0.334 176.379 176.600 0.188 0.000 1.015 52 K CA -0.351 56.019 56.287 0.139 0.000 0.949 52 K CB 0.530 33.090 32.500 0.099 0.000 0.976 52 K HN 0.821 nan 8.250 nan 0.000 0.472 53 T N 1.734 116.352 114.554 0.107 0.000 2.819 53 T HA 0.002 4.352 4.350 0.000 0.000 0.282 53 T C 1.074 175.827 174.700 0.089 0.000 1.013 53 T CA 1.531 63.688 62.100 0.095 0.000 1.159 53 T CB -0.001 68.897 68.868 0.049 0.000 1.007 53 T HN 0.896 nan 8.240 nan 0.000 0.514 54 G N 3.214 112.068 108.800 0.091 0.000 2.176 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 54 G C 0.345 175.263 174.900 0.030 0.000 0.979 54 G CA 0.019 45.150 45.100 0.051 0.000 0.641 54 G HN 0.863 nan 8.290 nan 0.000 0.530 55 T N 2.403 116.981 114.554 0.039 0.000 2.871 55 T HA 0.436 4.787 4.350 0.000 0.000 0.296 55 T C 1.072 175.707 174.700 -0.109 0.000 0.998 55 T CA 1.073 63.143 62.100 -0.050 0.000 1.162 55 T CB 0.923 69.720 68.868 -0.119 0.000 0.947 55 T HN 0.996 nan 8.240 nan 0.000 0.536 56 T N -0.500 114.008 114.554 -0.077 0.000 2.936 56 T HA 0.374 4.724 4.350 0.000 0.000 0.282 56 T C 1.672 176.336 174.700 -0.061 0.000 1.003 56 T CA -0.408 61.659 62.100 -0.055 0.000 1.005 56 T CB 1.210 70.066 68.868 -0.020 0.000 1.097 56 T HN 0.432 nan 8.240 nan 0.000 0.532 57 S N -0.281 115.415 115.700 -0.008 0.000 2.447 57 S HA -0.113 4.358 4.470 0.000 0.000 0.233 57 S C 1.916 176.511 174.600 -0.008 0.000 1.006 57 S CA 1.111 59.330 58.200 0.032 0.000 0.957 57 S CB -1.395 61.865 63.200 0.101 0.000 0.773 57 S HN 0.997 nan 8.310 nan 0.000 0.507 58 T N -1.055 113.489 114.554 -0.017 0.000 3.067 58 T HA 0.151 4.501 4.350 0.000 0.000 0.261 58 T C 1.628 176.298 174.700 -0.051 0.000 1.110 58 T CA 0.822 62.906 62.100 -0.028 0.000 1.113 58 T CB -0.477 68.382 68.868 -0.016 0.000 0.917 58 T HN 0.349 nan 8.240 nan 0.000 0.499 59 S N 0.806 116.468 115.700 -0.062 0.000 2.562 59 S HA 0.233 4.703 4.470 0.000 0.000 0.221 59 S C 0.566 175.094 174.600 -0.121 0.000 0.975 59 S CA -0.250 57.903 58.200 -0.078 0.000 0.918 59 S CB -0.075 63.085 63.200 -0.067 0.000 0.772 59 S HN 0.412 nan 8.310 nan 0.000 0.531 60 V N 3.426 123.251 119.914 -0.149 0.000 2.383 60 V HA 0.418 4.538 4.120 0.000 0.000 0.275 60 V C -0.219 175.712 176.094 -0.272 0.000 1.036 60 V CA -0.787 61.357 62.300 -0.259 0.000 0.889 60 V CB 1.107 32.757 31.823 -0.288 0.000 0.985 60 V HN 0.195 nan 8.190 nan 0.000 0.459 61 N N 4.109 122.609 118.700 -0.333 0.000 2.491 61 N HA 0.445 5.185 4.740 0.000 0.000 0.274 61 N C -1.261 174.040 175.510 -0.348 0.000 1.023 61 N CA -0.458 52.445 53.050 -0.244 0.000 0.902 61 N CB 0.893 39.291 38.487 -0.148 0.000 1.267 61 N HN 0.395 nan 8.380 nan 0.000 0.503 62 F N 1.658 121.522 119.950 -0.144 0.000 2.420 62 F HA 0.354 4.880 4.527 -0.001 0.000 0.352 62 F C 1.277 177.017 175.800 -0.100 0.000 1.108 62 F CA -0.147 57.777 58.000 -0.126 0.000 1.162 62 F CB 1.318 40.228 39.000 -0.150 0.000 1.118 62 F HN 0.323 nan 8.300 nan 0.000 0.510 63 T N -0.113 114.488 114.554 0.078 0.000 2.916 63 T HA 0.755 5.105 4.350 0.000 0.000 0.292 63 T C -1.201 173.497 174.700 -0.003 0.000 1.055 63 T CA -0.825 61.285 62.100 0.016 0.000 1.009 63 T CB 2.467 71.322 68.868 -0.021 0.000 1.118 63 T HN 0.536 nan 8.240 nan 0.000 0.497 64 D N 0.104 120.482 120.400 -0.037 0.000 2.664 64 D HA 0.551 5.191 4.640 0.000 0.000 0.292 64 D C 1.178 177.437 176.300 -0.069 0.000 1.214 64 D CA -0.457 53.498 54.000 -0.075 0.000 0.932 64 D CB 1.038 41.753 40.800 -0.140 0.000 1.420 64 D HN 0.697 nan 8.370 nan 0.000 0.471 65 A N 0.180 122.950 122.820 -0.083 0.000 1.933 65 A HA 0.156 4.476 4.320 0.000 0.000 0.218 65 A C 2.116 179.668 177.584 -0.053 0.000 1.175 65 A CA 2.626 54.625 52.037 -0.064 0.000 0.628 65 A CB -1.245 17.714 19.000 -0.068 0.000 0.814 65 A HN 0.777 nan 8.150 nan 0.000 0.444 66 A N -1.304 121.479 122.820 -0.062 0.000 1.940 66 A HA 0.260 4.580 4.320 0.000 0.000 0.219 66 A C 2.194 179.766 177.584 -0.019 0.000 1.176 66 A CA 1.819 53.833 52.037 -0.039 0.000 0.631 66 A CB -1.314 17.662 19.000 -0.040 0.000 0.814 66 A HN 2.006 nan 8.150 nan 0.000 0.446 67 G N -0.530 108.257 108.800 -0.023 0.000 2.198 67 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 67 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 67 G C -0.158 174.743 174.900 0.002 0.000 1.025 67 G CA 0.514 45.605 45.100 -0.015 0.000 0.769 67 G HN 0.595 nan 8.290 nan 0.000 0.507 68 D N 0.887 121.302 120.400 0.026 0.000 2.338 68 D HA 0.409 5.050 4.640 0.000 0.000 0.255 68 D C -1.801 174.507 176.300 0.014 0.000 1.237 68 D CA -1.581 52.459 54.000 0.067 0.000 0.883 68 D CB 0.818 41.712 40.800 0.156 0.000 1.087 68 D HN 0.139 nan 8.370 nan 0.000 0.485 69 P HA -0.012 nan 4.420 nan 0.000 0.264 69 P C 0.397 177.481 177.300 -0.360 0.000 1.183 69 P CA 0.474 63.497 63.100 -0.129 0.000 0.763 69 P CB 0.353 31.997 31.700 -0.093 0.000 0.807 70 M N -0.730 118.648 119.600 -0.370 0.000 2.937 70 M HA -0.267 4.213 4.480 0.000 0.000 0.191 70 M C -0.684 175.260 176.300 -0.593 0.000 0.626 70 M CA 1.571 56.525 55.300 -0.578 0.000 0.728 70 M CB -1.999 30.098 32.600 -0.839 0.000 2.616 70 M HN 0.325 nan 8.290 nan 0.000 0.285 71 Y N 0.516 120.831 120.300 0.025 0.000 2.425 71 Y HA 0.741 5.290 4.550 -0.000 0.000 0.344 71 Y C 0.029 175.936 175.900 0.010 0.000 0.969 71 Y CA -1.326 56.793 58.100 0.032 0.000 1.052 71 Y CB 1.227 39.712 38.460 0.041 0.000 1.215 71 Y HN -0.039 nan 8.280 nan 0.000 0.451 72 L N 3.015 124.350 121.223 0.186 0.000 2.312 72 L HA 0.492 4.833 4.340 0.000 0.000 0.281 72 L C -0.315 176.580 176.870 0.042 0.000 1.070 72 L CA -0.334 54.535 54.840 0.047 0.000 0.805 72 L CB 1.393 43.461 42.059 0.016 0.000 1.174 72 L HN 0.692 nan 8.230 nan 0.000 0.434 73 T N 2.947 117.410 114.554 -0.151 0.000 2.779 73 T HA 0.535 4.885 4.350 0.000 0.000 0.280 73 T C -0.636 173.826 174.700 -0.396 0.000 0.987 73 T CA -0.281 61.733 62.100 -0.143 0.000 0.966 73 T CB 0.652 69.472 68.868 -0.080 0.000 0.933 73 T HN 0.083 nan 8.240 nan 0.000 0.442 74 F N 1.880 121.588 119.950 -0.404 0.000 2.443 74 F HA 0.565 5.091 4.527 -0.001 0.000 0.335 74 F C 0.859 176.535 175.800 -0.207 0.000 1.104 74 F CA -0.671 57.049 58.000 -0.467 0.000 1.013 74 F CB 1.948 40.316 39.000 -1.054 0.000 1.136 74 F HN 0.371 nan 8.300 nan 0.000 0.470 75 T N 0.961 115.577 114.554 0.103 0.000 2.861 75 T HA 0.416 4.766 4.350 0.000 0.000 0.287 75 T C -0.357 174.247 174.700 -0.160 0.000 1.003 75 T CA -1.051 61.079 62.100 0.050 0.000 0.977 75 T CB 1.474 70.314 68.868 -0.047 0.000 0.996 75 T HN 0.601 nan 8.240 nan 0.000 0.448 76 S N 2.436 117.825 115.700 -0.519 0.000 2.589 76 S HA 0.126 4.596 4.470 0.000 0.000 0.265 76 S C 0.438 174.844 174.600 -0.325 0.000 1.342 76 S CA -0.619 57.096 58.200 -0.808 0.000 1.005 76 S CB 0.486 63.261 63.200 -0.707 0.000 0.909 76 S HN 0.737 nan 8.310 nan 0.000 0.555 77 Q N 0.333 119.989 119.800 -0.239 0.000 2.201 77 Q HA 0.135 4.475 4.340 0.000 0.000 0.236 77 Q C -0.407 175.540 176.000 -0.089 0.000 0.857 77 Q CA -0.073 55.657 55.803 -0.121 0.000 1.025 77 Q CB 0.004 28.699 28.738 -0.071 0.000 1.124 77 Q HN 0.890 nan 8.270 nan 0.000 0.473 78 D N -1.194 119.145 120.400 -0.102 0.000 2.398 78 D HA 0.110 4.750 4.640 0.000 0.000 0.210 78 D C 1.217 177.477 176.300 -0.067 0.000 1.094 78 D CA 0.408 54.372 54.000 -0.060 0.000 0.839 78 D CB 0.370 41.154 40.800 -0.026 0.000 0.963 78 D HN 0.228 nan 8.370 nan 0.000 0.506 79 G N 0.892 109.639 108.800 -0.089 0.000 2.179 79 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 79 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 79 G C 0.908 175.738 174.900 -0.116 0.000 0.977 79 G CA 0.365 45.414 45.100 -0.084 0.000 0.641 79 G HN 0.368 nan 8.290 nan 0.000 0.533 80 N N 1.012 119.603 118.700 -0.182 0.000 2.282 80 N HA 0.100 4.840 4.740 0.000 0.000 0.185 80 N C 0.862 176.141 175.510 -0.385 0.000 1.099 80 N CA 0.478 53.352 53.050 -0.293 0.000 0.878 80 N CB -0.107 38.146 38.487 -0.390 0.000 0.993 80 N HN 0.437 nan 8.380 nan 0.000 0.481 81 N N 1.631 120.160 118.700 -0.283 0.000 2.756 81 N HA -0.177 4.563 4.740 0.000 0.000 0.248 81 N C -1.073 174.344 175.510 -0.154 0.000 1.062 81 N CA 0.608 53.550 53.050 -0.180 0.000 0.696 81 N CB -1.723 36.696 38.487 -0.114 0.000 0.946 81 N HN 0.441 nan 8.380 nan 0.000 0.548 82 H N 0.901 119.994 119.070 0.038 0.000 2.732 82 H HA 0.304 4.860 4.556 -0.000 0.000 0.351 82 H C 0.835 176.326 175.328 0.272 0.000 1.090 82 H CA 0.503 56.654 56.048 0.172 0.000 1.431 82 H CB 0.927 30.855 29.762 0.277 0.000 1.447 82 H HN 0.290 nan 8.280 nan 0.000 0.582 83 Q N 1.865 121.906 119.800 0.403 0.000 2.389 83 Q HA 0.429 4.769 4.340 0.000 0.000 0.277 83 Q C -1.070 175.114 176.000 0.306 0.000 1.082 83 Q CA -0.878 55.104 55.803 0.299 0.000 0.810 83 Q CB 2.835 31.650 28.738 0.128 0.000 1.374 83 Q HN 0.538 nan 8.270 nan 0.000 0.422 84 F N -1.841 118.218 119.950 0.181 0.000 2.588 84 F HA 0.800 5.326 4.527 -0.001 0.000 0.314 84 F C -0.361 175.514 175.800 0.125 0.000 1.069 84 F CA -0.984 57.055 58.000 0.065 0.000 0.931 84 F CB 1.262 40.220 39.000 -0.070 0.000 1.260 84 F HN 0.411 nan 8.300 nan 0.000 0.465 85 T N -0.801 113.892 114.554 0.232 0.000 2.943 85 T HA 0.818 5.168 4.350 0.000 0.000 0.284 85 T C -0.341 174.515 174.700 0.260 0.000 1.015 85 T CA -0.191 62.005 62.100 0.159 0.000 1.042 85 T CB 1.632 70.457 68.868 -0.071 0.000 1.055 85 T HN 1.106 nan 8.240 nan 0.000 0.500 86 T N -1.501 113.221 114.554 0.280 0.000 2.864 86 T HA 0.719 5.069 4.350 0.000 0.000 0.299 86 T C -1.051 173.823 174.700 0.289 0.000 1.166 86 T CA -1.219 61.046 62.100 0.275 0.000 1.007 86 T CB 1.872 70.933 68.868 0.323 0.000 1.219 86 T HN 1.033 nan 8.240 nan 0.000 0.506 87 K N 0.096 120.639 120.400 0.239 0.000 2.295 87 K HA 0.813 5.133 4.320 0.000 0.000 0.239 87 K C -1.406 175.279 176.600 0.143 0.000 0.991 87 K CA -1.135 55.282 56.287 0.217 0.000 0.845 87 K CB 2.104 34.736 32.500 0.221 0.000 1.197 87 K HN 0.372 nan 8.250 nan 0.000 0.441 88 V N 2.700 122.663 119.914 0.082 0.000 2.350 88 V HA 0.398 4.518 4.120 0.000 0.000 0.285 88 V C -0.859 175.307 176.094 0.120 0.000 1.014 88 V CA -0.753 61.562 62.300 0.026 0.000 0.831 88 V CB 0.902 32.588 31.823 -0.228 0.000 1.000 88 V HN 0.643 nan 8.190 nan 0.000 0.433 89 I N 4.037 124.745 120.570 0.231 0.000 2.534 89 I HA 0.652 4.822 4.170 0.000 0.000 0.288 89 I C 0.545 176.888 176.117 0.377 0.000 1.077 89 I CA -0.071 61.405 61.300 0.294 0.000 1.051 89 I CB 1.788 39.934 38.000 0.244 0.000 1.234 89 I HN 0.657 nan 8.210 nan 0.000 0.425 90 G N 5.434 114.447 108.800 0.355 0.000 2.705 90 G HA2 0.688 4.648 3.960 0.000 0.000 0.299 90 G HA3 0.688 4.648 3.960 0.000 0.000 0.299 90 G C -0.701 174.301 174.900 0.171 0.000 1.315 90 G CA -0.437 44.729 45.100 0.110 0.000 1.045 90 G HN 0.371 nan 8.290 nan 0.000 0.517 91 K N 0.669 121.133 120.400 0.107 0.000 2.378 91 K HA 0.323 4.644 4.320 0.000 0.000 0.252 91 K C -0.837 175.803 176.600 0.067 0.000 0.931 91 K CA -0.599 55.777 56.287 0.148 0.000 0.794 91 K CB 2.313 34.947 32.500 0.224 0.000 1.181 91 K HN 0.781 nan 8.250 nan 0.000 0.425 92 D N -0.384 120.071 120.400 0.091 0.000 2.511 92 D HA 0.138 4.778 4.640 0.000 0.000 0.276 92 D C 0.681 177.001 176.300 0.034 0.000 1.220 92 D CA -0.459 53.567 54.000 0.044 0.000 1.077 92 D CB 0.289 41.115 40.800 0.043 0.000 1.126 92 D HN 0.153 nan 8.370 nan 0.000 0.583 93 S N -1.740 113.957 115.700 -0.005 0.000 2.474 93 S HA -0.066 4.404 4.470 0.000 0.000 0.235 93 S C 1.337 175.920 174.600 -0.029 0.000 0.997 93 S CA 0.466 58.657 58.200 -0.015 0.000 0.949 93 S CB -0.345 62.839 63.200 -0.028 0.000 0.766 93 S HN 0.471 nan 8.310 nan 0.000 0.517 94 R N 0.535 120.996 120.500 -0.065 0.000 2.427 94 R HA 0.335 4.676 4.340 0.000 0.000 0.262 94 R C -0.215 176.130 176.300 0.074 0.000 0.943 94 R CA 0.246 56.290 56.100 -0.093 0.000 1.081 94 R CB -0.222 29.856 30.300 -0.370 0.000 1.166 94 R HN 0.018 nan 8.270 nan 0.000 0.534 95 D N 0.135 120.611 120.400 0.126 0.000 2.945 95 D HA -0.187 4.453 4.640 0.000 0.000 0.225 95 D C -0.970 175.543 176.300 0.355 0.000 1.158 95 D CA 0.701 54.819 54.000 0.197 0.000 0.805 95 D CB -1.145 39.743 40.800 0.147 0.000 1.098 95 D HN 0.354 nan 8.370 nan 0.000 0.426 96 F N 0.452 120.425 119.950 0.038 0.000 2.382 96 F HA 0.218 4.745 4.527 -0.000 0.000 0.331 96 F C 1.428 177.263 175.800 0.059 0.000 1.121 96 F CA -1.098 56.927 58.000 0.042 0.000 1.183 96 F CB 0.600 39.621 39.000 0.034 0.000 1.207 96 F HN -0.182 nan 8.300 nan 0.000 0.555 97 D N 2.778 123.277 120.400 0.165 0.000 2.455 97 D HA 0.171 4.811 4.640 0.000 0.000 0.241 97 D C -0.142 176.258 176.300 0.167 0.000 1.138 97 D CA 0.580 54.666 54.000 0.143 0.000 0.877 97 D CB 0.724 41.573 40.800 0.082 0.000 1.187 97 D HN 0.191 nan 8.370 nan 0.000 0.451 98 I N 1.372 122.050 120.570 0.179 0.000 2.355 98 I HA 0.108 4.278 4.170 0.000 0.000 0.288 98 I C 0.231 176.494 176.117 0.244 0.000 0.999 98 I CA -0.524 60.893 61.300 0.194 0.000 1.163 98 I CB 1.451 39.558 38.000 0.178 0.000 1.316 98 I HN 0.116 nan 8.210 nan 0.000 0.454 99 S N 9.152 124.961 115.700 0.181 0.000 2.505 99 S HA 0.444 4.914 4.470 0.000 0.000 0.280 99 S C -2.181 172.484 174.600 0.108 0.000 1.197 99 S CA -1.526 56.760 58.200 0.143 0.000 1.138 99 S CB 0.420 63.674 63.200 0.089 0.000 1.010 99 S HN 0.369 nan 8.310 nan 0.000 0.480 100 P HA 0.214 nan 4.420 nan 0.000 0.274 100 P C -0.691 176.612 177.300 0.003 0.000 1.246 100 P CA -0.553 62.554 63.100 0.012 0.000 0.795 100 P CB 0.581 32.198 31.700 -0.138 0.000 1.006 101 K N 0.523 120.906 120.400 -0.029 0.000 2.326 101 K HA 0.316 4.636 4.320 0.000 0.000 0.275 101 K C -0.312 176.292 176.600 0.006 0.000 1.018 101 K CA -0.409 55.860 56.287 -0.030 0.000 0.962 101 K CB 0.391 32.858 32.500 -0.055 0.000 0.953 101 K HN 0.246 nan 8.250 nan 0.000 0.475 102 V N 3.628 123.535 119.914 -0.011 0.000 2.482 102 V HA 0.108 4.228 4.120 0.000 0.000 0.295 102 V C 0.101 176.174 176.094 -0.035 0.000 1.026 102 V CA -0.982 61.326 62.300 0.014 0.000 0.856 102 V CB 1.105 32.922 31.823 -0.009 0.000 1.001 102 V HN 0.799 nan 8.190 nan 0.000 0.424 103 N N 4.054 122.744 118.700 -0.017 0.000 2.710 103 N HA -0.232 4.508 4.740 0.000 0.000 0.249 103 N C 1.145 176.627 175.510 -0.047 0.000 1.059 103 N CA 1.539 54.569 53.050 -0.033 0.000 0.720 103 N CB -0.805 37.663 38.487 -0.032 0.000 0.983 103 N HN 1.553 nan 8.380 nan 0.000 0.544 104 G N -1.242 107.528 108.800 -0.049 0.000 2.176 104 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 104 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 104 G C -0.163 174.705 174.900 -0.052 0.000 0.986 104 G CA 0.525 45.595 45.100 -0.049 0.000 0.643 104 G HN 0.533 nan 8.290 nan 0.000 0.522 105 E N -1.056 119.105 120.200 -0.065 0.000 2.429 105 E HA 0.510 4.861 4.350 0.000 0.000 0.276 105 E C 0.543 177.097 176.600 -0.076 0.000 0.953 105 E CA -0.733 55.624 56.400 -0.072 0.000 0.787 105 E CB 1.304 30.949 29.700 -0.092 0.000 1.307 105 E HN 0.192 nan 8.360 nan 0.000 0.458 106 N N -0.280 118.383 118.700 -0.061 0.000 2.107 106 N HA 0.692 5.432 4.740 0.000 0.000 0.230 106 N C -0.206 175.269 175.510 -0.058 0.000 1.139 106 N CA 0.570 53.593 53.050 -0.046 0.000 1.110 106 N CB 0.539 39.017 38.487 -0.015 0.000 1.474 106 N HN 0.262 nan 8.380 nan 0.000 0.525 112 V N 2.681 122.624 119.914 0.048 0.000 2.709 112 V HA 0.466 4.586 4.120 0.000 0.000 0.308 112 V C 0.344 176.453 176.094 0.025 0.000 1.062 112 V CA -0.966 61.363 62.300 0.049 0.000 0.901 112 V CB 2.108 33.977 31.823 0.078 0.000 1.003 112 V HN 0.427 nan 8.190 nan 0.000 0.425 113 V N 5.321 125.243 119.914 0.013 0.000 2.529 113 V HA 0.143 4.264 4.120 0.000 0.000 0.292 113 V C 0.448 176.538 176.094 -0.008 0.000 1.028 113 V CA -0.095 62.204 62.300 -0.001 0.000 1.074 113 V CB 0.299 32.127 31.823 0.008 0.000 0.958 113 V HN 0.594 nan 8.190 nan 0.000 0.481 114 L N 3.930 125.124 121.223 -0.048 0.000 2.473 114 L HA 0.393 4.733 4.340 0.000 0.000 0.268 114 L C 1.100 178.001 176.870 0.052 0.000 1.215 114 L CA -0.106 54.700 54.840 -0.057 0.000 0.823 114 L CB 0.178 42.065 42.059 -0.286 0.000 1.099 114 L HN 0.801 nan 8.230 nan 0.000 0.483 115 A N 1.600 124.458 122.820 0.064 0.000 2.520 115 A HA 0.169 4.489 4.320 0.000 0.000 0.235 115 A C 0.408 178.095 177.584 0.172 0.000 1.065 115 A CA -0.201 51.886 52.037 0.084 0.000 0.764 115 A CB -0.207 18.814 19.000 0.034 0.000 1.002 115 A HN 0.722 nan 8.150 nan 0.000 0.502 116 T N 1.564 116.176 114.554 0.096 0.000 2.928 116 T HA 0.425 4.775 4.350 0.000 0.000 0.305 116 T C 1.615 176.312 174.700 -0.005 0.000 1.035 116 T CA 1.400 63.539 62.100 0.066 0.000 1.145 116 T CB 0.483 69.365 68.868 0.023 0.000 0.963 116 T HN 2.044 nan 8.240 nan 0.000 0.545 117 G N 2.923 111.647 108.800 -0.126 0.000 4.365 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 117 G C 0.269 174.924 174.900 -0.408 0.000 1.450 117 G CA 0.609 45.569 45.100 -0.233 0.000 0.937 117 G HN 1.838 nan 8.290 nan 0.000 0.625 118 S N -0.886 114.716 115.700 -0.163 0.000 2.578 118 S HA 0.657 5.127 4.470 0.000 0.000 0.272 118 S C -1.410 173.243 174.600 0.089 0.000 1.145 118 S CA 0.605 58.784 58.200 -0.035 0.000 0.835 118 S CB 2.167 65.336 63.200 -0.051 0.000 1.104 118 S HN 1.782 nan 8.310 nan 0.000 0.458 119 Q N 1.072 120.931 119.800 0.098 0.000 2.268 119 Q HA 0.528 4.868 4.340 0.000 0.000 0.266 119 Q C -2.182 173.626 176.000 -0.321 0.000 1.006 119 Q CA -0.169 55.554 55.803 -0.133 0.000 0.824 119 Q CB 1.751 30.369 28.738 -0.201 0.000 1.306 119 Q HN 0.703 nan 8.270 nan 0.000 0.424 120 D N 3.154 123.312 120.400 -0.403 0.000 2.350 120 D HA 0.344 4.984 4.640 0.000 0.000 0.249 120 D C -0.919 174.892 176.300 -0.815 0.000 1.119 120 D CA 0.564 54.273 54.000 -0.484 0.000 0.886 120 D CB 0.430 40.960 40.800 -0.449 0.000 1.195 120 D HN 0.414 nan 8.370 nan 0.000 0.437 121 F N 1.544 121.244 119.950 -0.416 0.000 2.536 121 F HA 0.353 4.880 4.527 0.001 0.000 0.322 121 F C -0.214 175.308 175.800 -0.463 0.000 1.144 121 F CA -1.067 56.706 58.000 -0.379 0.000 0.924 121 F CB 0.989 39.897 39.000 -0.153 0.000 1.181 121 F HN 0.128 nan 8.300 nan 0.000 0.438 122 F N 2.735 122.798 119.950 0.190 0.000 2.456 122 F HA 0.397 4.923 4.527 -0.001 0.000 0.358 122 F C 0.241 176.112 175.800 0.117 0.000 1.095 122 F CA -0.912 57.161 58.000 0.122 0.000 1.216 122 F CB 0.539 39.587 39.000 0.080 0.000 1.125 122 F HN 0.010 nan 8.300 nan 0.000 0.549 123 V N 5.337 125.429 119.914 0.296 0.000 2.408 123 V HA 0.343 4.463 4.120 0.000 0.000 0.267 123 V C 0.168 176.381 176.094 0.198 0.000 1.047 123 V CA -0.619 61.818 62.300 0.228 0.000 0.937 123 V CB 0.524 32.506 31.823 0.265 0.000 0.999 123 V HN 0.618 nan 8.190 nan 0.000 0.472 124 R N 2.941 123.541 120.500 0.166 0.000 2.562 124 R HA 0.463 4.803 4.340 0.000 0.000 0.298 124 R C 0.071 176.425 176.300 0.091 0.000 0.961 124 R CA -0.420 55.746 56.100 0.111 0.000 0.881 124 R CB 2.189 32.556 30.300 0.112 0.000 1.159 124 R HN 0.807 nan 8.270 nan 0.000 0.450 125 S N 1.708 117.425 115.700 0.028 0.000 2.572 125 S HA 0.212 4.682 4.470 0.000 0.000 0.279 125 S C 1.097 175.710 174.600 0.022 0.000 1.341 125 S CA -0.318 57.887 58.200 0.007 0.000 1.043 125 S CB 0.754 63.886 63.200 -0.114 0.000 0.887 125 S HN 0.579 nan 8.310 nan 0.000 0.516 126 I N 1.714 122.305 120.570 0.035 0.000 3.744 126 I HA 0.505 4.675 4.170 0.000 0.000 0.240 126 I C 1.295 177.393 176.117 -0.032 0.000 1.096 126 I CA 0.445 61.741 61.300 -0.007 0.000 1.558 126 I CB 0.092 38.060 38.000 -0.053 0.000 1.531 126 I HN 0.884 nan 8.210 nan 0.000 0.459 127 G N -0.215 108.580 108.800 -0.009 0.000 2.356 127 G HA2 0.295 4.255 3.960 0.000 0.000 0.294 127 G HA3 0.295 4.255 3.960 0.000 0.000 0.294 127 G C -1.364 173.565 174.900 0.050 0.000 1.423 127 G CA -0.257 44.830 45.100 -0.021 0.000 0.806 127 G HN 0.097 nan 8.290 nan 0.000 0.527 128 S N -0.979 114.743 115.700 0.036 0.000 2.573 128 S HA 0.220 4.690 4.470 0.000 0.000 0.277 128 S C 1.318 175.966 174.600 0.080 0.000 1.346 128 S CA 0.270 58.529 58.200 0.098 0.000 1.034 128 S CB 0.922 64.154 63.200 0.053 0.000 0.879 128 S HN 0.553 nan 8.310 nan 0.000 0.528 129 K N 1.630 122.095 120.400 0.108 0.000 2.305 129 K HA 0.178 4.498 4.320 0.000 0.000 0.199 129 K C 0.678 177.312 176.600 0.057 0.000 1.047 129 K CA 0.630 56.955 56.287 0.064 0.000 0.976 129 K CB 0.128 32.669 32.500 0.069 0.000 0.765 129 K HN 0.795 nan 8.250 nan 0.000 0.474 130 G N -0.117 108.730 108.800 0.078 0.000 2.174 130 G HA2 0.406 4.366 3.960 0.000 0.000 0.312 130 G HA3 0.406 4.366 3.960 0.000 0.000 0.312 130 G C -0.422 174.532 174.900 0.091 0.000 1.663 130 G CA -0.371 44.770 45.100 0.069 0.000 0.920 130 G HN 0.314 nan 8.290 nan 0.000 0.664 131 G N 0.869 109.707 108.800 0.064 0.000 2.829 131 G HA2 -0.030 3.930 3.960 0.000 0.000 0.628 131 G HA3 -0.030 3.930 3.960 0.000 0.000 0.628 131 G C -0.017 174.908 174.900 0.042 0.000 1.412 131 G CA -0.216 44.922 45.100 0.063 0.000 0.864 131 G HN 0.907 nan 8.290 nan 0.000 0.544 132 K N -0.376 120.030 120.400 0.009 0.000 2.326 132 K HA 0.430 4.750 4.320 0.000 0.000 0.275 132 K C 0.655 177.163 176.600 -0.153 0.000 1.018 132 K CA -0.203 56.053 56.287 -0.050 0.000 0.962 132 K CB 0.690 33.159 32.500 -0.050 0.000 0.953 132 K HN 0.406 nan 8.250 nan 0.000 0.475 133 L N 1.921 123.051 121.223 -0.155 0.000 2.375 133 L HA 0.320 4.660 4.340 0.000 0.000 0.271 133 L C 0.260 176.974 176.870 -0.260 0.000 1.107 133 L CA -0.670 54.039 54.840 -0.218 0.000 0.806 133 L CB 1.305 43.332 42.059 -0.053 0.000 1.146 133 L HN 0.682 nan 8.230 nan 0.000 0.447 134 A N 2.301 124.927 122.820 -0.323 0.000 2.301 134 A HA 0.700 5.020 4.320 0.000 0.000 0.298 134 A C 0.241 177.911 177.584 0.142 0.000 1.185 134 A CA -0.487 51.515 52.037 -0.058 0.000 0.830 134 A CB 0.820 19.840 19.000 0.033 0.000 1.112 134 A HN 0.797 nan 8.150 nan 0.000 0.508 135 A N 1.734 124.609 122.820 0.093 0.000 2.520 135 A HA 0.578 4.899 4.320 0.000 0.000 0.235 135 A C 0.992 178.689 177.584 0.188 0.000 1.065 135 A CA 0.943 53.059 52.037 0.130 0.000 0.764 135 A CB -0.176 18.858 19.000 0.057 0.000 1.002 135 A HN 2.650 nan 8.150 nan 0.000 0.502 136 G N 1.364 110.309 108.800 0.242 0.000 2.351 136 G HA2 0.384 4.344 3.960 0.000 0.000 0.279 136 G HA3 0.384 4.344 3.960 0.000 0.000 0.279 136 G C -1.529 173.541 174.900 0.283 0.000 1.297 136 G CA -0.898 44.321 45.100 0.198 0.000 0.886 136 G HN 0.660 nan 8.290 nan 0.000 0.493 137 K N -0.032 120.485 120.400 0.196 0.000 2.156 137 K HA 0.623 4.943 4.320 0.000 0.000 0.271 137 K C -1.486 175.267 176.600 0.255 0.000 0.995 137 K CA -0.353 56.079 56.287 0.240 0.000 0.890 137 K CB 1.469 34.050 32.500 0.135 0.000 1.073 137 K HN 0.432 nan 8.250 nan 0.000 0.454 138 Y N 0.051 120.460 120.300 0.182 0.000 2.429 138 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 138 Y C 0.757 176.794 175.900 0.229 0.000 1.004 138 Y CA -0.666 57.559 58.100 0.209 0.000 1.075 138 Y CB 1.954 40.594 38.460 0.300 0.000 1.214 138 Y HN 0.567 nan 8.280 nan 0.000 0.455 139 T N -1.317 113.391 114.554 0.257 0.000 2.930 139 T HA 0.677 5.027 4.350 0.000 0.000 0.290 139 T C -1.456 173.210 174.700 -0.056 0.000 1.052 139 T CA -0.808 61.386 62.100 0.156 0.000 1.017 139 T CB 2.480 71.374 68.868 0.043 0.000 1.137 139 T HN 0.417 nan 8.240 nan 0.000 0.511 140 D N -0.002 120.251 120.400 -0.245 0.000 2.970 140 D HA 0.522 5.162 4.640 0.000 0.000 0.230 140 D C -0.920 175.214 176.300 -0.277 0.000 1.276 140 D CA -0.374 53.336 54.000 -0.482 0.000 0.910 140 D CB 1.874 41.979 40.800 -1.157 0.000 1.590 140 D HN 0.924 nan 8.370 nan 0.000 0.551 141 A N 3.076 125.780 122.820 -0.193 0.000 2.376 141 A HA 0.534 4.854 4.320 0.000 0.000 0.298 141 A C -0.291 177.224 177.584 -0.114 0.000 1.271 141 A CA -0.349 51.618 52.037 -0.117 0.000 0.926 141 A CB 0.175 19.127 19.000 -0.081 0.000 1.141 141 A HN 0.362 nan 8.150 nan 0.000 0.539 142 V N 3.173 123.037 119.914 -0.084 0.000 2.472 142 V HA 0.509 4.629 4.120 0.000 0.000 0.290 142 V C 0.415 176.526 176.094 0.029 0.000 1.037 142 V CA -0.236 62.045 62.300 -0.032 0.000 0.908 142 V CB 1.728 33.539 31.823 -0.019 0.000 0.985 142 V HN 0.877 nan 8.190 nan 0.000 0.454 143 T N 3.796 118.374 114.554 0.040 0.000 2.856 143 T HA 0.548 4.898 4.350 0.000 0.000 0.283 143 T C -0.746 173.964 174.700 0.017 0.000 1.008 143 T CA -0.367 61.748 62.100 0.025 0.000 0.997 143 T CB 1.945 70.805 68.868 -0.013 0.000 0.992 143 T HN 0.476 nan 8.240 nan 0.000 0.454 144 V N 3.190 123.063 119.914 -0.068 0.000 2.459 144 V HA 0.663 4.783 4.120 0.000 0.000 0.295 144 V C -0.604 175.354 176.094 -0.226 0.000 1.029 144 V CA -0.216 61.891 62.300 -0.322 0.000 0.874 144 V CB 1.854 33.340 31.823 -0.562 0.000 0.985 144 V HN 1.009 nan 8.190 nan 0.000 0.438 145 T N 6.148 120.553 114.554 -0.249 0.000 2.786 145 T HA 0.525 4.875 4.350 0.000 0.000 0.283 145 T C -0.604 173.990 174.700 -0.178 0.000 0.992 145 T CA -0.308 61.696 62.100 -0.160 0.000 0.954 145 T CB 1.363 70.163 68.868 -0.114 0.000 0.934 145 T HN 0.488 nan 8.240 nan 0.000 0.440 146 V N 3.651 123.493 119.914 -0.120 0.000 2.347 146 V HA 0.404 4.524 4.120 0.000 0.000 0.280 146 V C 0.446 176.506 176.094 -0.056 0.000 1.021 146 V CA -0.568 61.675 62.300 -0.095 0.000 0.847 146 V CB 1.298 33.097 31.823 -0.040 0.000 0.990 146 V HN 0.940 nan 8.190 nan 0.000 0.444 147 S N 3.486 119.150 115.700 -0.061 0.000 2.713 147 S HA 0.358 4.828 4.470 0.000 0.000 0.277 147 S C 0.775 175.360 174.600 -0.024 0.000 1.168 147 S CA -0.636 57.540 58.200 -0.041 0.000 0.994 147 S CB 0.317 63.489 63.200 -0.046 0.000 1.054 147 S HN 0.899 nan 8.310 nan 0.000 0.555 148 N N 0.701 119.391 118.700 -0.017 0.000 2.721 148 N HA -0.136 4.605 4.740 0.000 0.000 0.249 148 N C -0.514 174.999 175.510 0.005 0.000 1.072 148 N CA 0.706 53.752 53.050 -0.007 0.000 0.710 148 N CB -0.736 37.745 38.487 -0.010 0.000 0.993 148 N HN 0.474 nan 8.380 nan 0.000 0.547 149 Q N 0.000 119.805 119.800 0.008 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 149 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481