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 3hou_1_P DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.096 176.094 0.004 0.000 1.182 3 V CA 0.000 62.303 62.300 0.004 0.000 1.235 3 V CB 0.000 31.825 31.823 0.003 0.000 1.184 4 S N 0.690 116.390 115.700 0.001 0.000 2.291 4 S HA 0.469 4.939 4.470 0.000 0.000 0.185 4 S C 0.907 175.507 174.600 0.000 0.000 0.996 4 S CA 0.955 59.153 58.200 -0.003 0.000 0.997 4 S CB 0.056 63.250 63.200 -0.009 0.000 0.899 4 S HN 1.593 nan 8.310 nan 0.000 0.493 5 T N 0.852 115.404 114.554 -0.002 0.000 3.774 5 T HA 0.056 4.406 4.350 0.000 0.000 0.189 5 T C -0.571 174.121 174.700 -0.013 0.000 0.536 5 T CA 0.124 62.226 62.100 0.003 0.000 0.899 5 T CB -0.774 68.099 68.868 0.008 0.000 1.381 5 T HN 0.411 nan 8.240 nan 0.000 0.506 6 S N 1.837 117.534 115.700 -0.006 0.000 2.641 6 S HA 0.686 5.156 4.470 0.000 0.000 0.251 6 S C 0.318 174.890 174.600 -0.046 0.000 1.332 6 S CA 0.783 58.967 58.200 -0.026 0.000 0.968 6 S CB 0.935 64.134 63.200 -0.002 0.000 0.987 6 S HN 1.070 nan 8.310 nan 0.000 0.587 7 T N 1.500 115.989 114.554 -0.108 0.000 4.009 7 T HA 0.270 4.620 4.350 0.000 0.000 0.323 7 T C 0.123 174.549 174.700 -0.457 0.000 0.760 7 T CA -0.192 61.757 62.100 -0.250 0.000 0.987 7 T CB -0.908 67.705 68.868 -0.426 0.000 1.070 7 T HN 0.896 nan 8.240 nan 0.000 0.471 8 F N 2.626 122.581 119.950 0.008 0.000 2.809 8 F HA -0.231 4.296 4.527 0.000 0.000 0.225 8 F C 0.272 176.070 175.800 -0.002 0.000 1.041 8 F CA 1.291 59.303 58.000 0.020 0.000 0.760 8 F CB -1.851 37.151 39.000 0.004 0.000 0.706 8 F HN 0.770 nan 8.300 nan 0.000 0.689 9 Q N -0.940 118.761 119.800 -0.164 0.000 2.380 9 Q HA 0.477 4.817 4.340 0.000 0.000 0.245 9 Q C -1.194 174.740 176.000 -0.110 0.000 0.893 9 Q CA -0.405 55.341 55.803 -0.095 0.000 0.922 9 Q CB 1.324 29.982 28.738 -0.133 0.000 1.432 9 Q HN 0.277 nan 8.270 nan 0.000 0.434 10 T N 0.293 114.817 114.554 -0.051 0.000 3.053 10 T HA 0.589 4.939 4.350 0.000 0.000 0.363 10 T C -0.278 174.402 174.700 -0.034 0.000 1.239 10 T CA -0.919 61.152 62.100 -0.049 0.000 1.071 10 T CB 0.118 68.966 68.868 -0.033 0.000 1.089 10 T HN 0.703 nan 8.240 nan 0.000 0.527 11 R N 1.373 121.848 120.500 -0.041 0.000 2.441 11 R HA 0.445 4.785 4.340 0.000 0.000 0.284 11 R C 0.141 176.427 176.300 -0.024 0.000 1.070 11 R CA -0.951 55.133 56.100 -0.027 0.000 1.047 11 R CB 0.582 30.865 30.300 -0.028 0.000 1.016 11 R HN 0.478 nan 8.270 nan 0.000 0.477 12 R N 1.960 122.450 120.500 -0.016 0.000 2.494 12 R HA -0.090 4.250 4.340 0.000 0.000 0.291 12 R C -0.393 175.898 176.300 -0.015 0.000 0.953 12 R CA -0.021 56.071 56.100 -0.014 0.000 1.098 12 R CB 0.432 30.727 30.300 -0.009 0.000 0.911 12 R HN 0.742 nan 8.270 nan 0.000 0.407 13 R N 4.109 124.600 120.500 -0.015 0.000 4.556 13 R HA 0.068 4.408 4.340 0.000 0.000 0.197 13 R C 0.131 176.424 176.300 -0.012 0.000 1.791 13 R CA 0.090 56.181 56.100 -0.015 0.000 1.526 13 R CB -0.302 29.989 30.300 -0.016 0.000 1.410 13 R HN 0.433 nan 8.270 nan 0.000 0.826 14 R N 1.818 122.312 120.500 -0.011 0.000 4.219 14 R HA -0.063 4.277 4.340 0.000 0.000 0.203 14 R C 0.563 176.858 176.300 -0.008 0.000 2.173 14 R CA 0.418 56.513 56.100 -0.009 0.000 1.776 14 R CB -0.678 29.618 30.300 -0.007 0.000 1.150 14 R HN 0.549 nan 8.270 nan 0.000 0.637 15 L N 0.338 121.555 121.223 -0.009 0.000 5.009 15 L HA -0.415 3.925 4.340 0.000 0.000 0.408 15 L C 0.613 177.478 176.870 -0.009 0.000 1.957 15 L CA 2.672 57.506 54.840 -0.009 0.000 1.825 15 L CB -0.940 41.115 42.059 -0.007 0.000 1.695 15 L HN 0.481 nan 8.230 nan 0.000 0.623 16 K N 0.930 121.325 120.400 -0.008 0.000 3.414 16 K HA 0.028 4.348 4.320 0.000 0.000 0.297 16 K C 0.780 177.374 176.600 -0.009 0.000 0.885 16 K CA 0.656 56.939 56.287 -0.008 0.000 1.051 16 K CB -0.482 32.014 32.500 -0.007 0.000 1.158 16 K HN 0.607 nan 8.250 nan 0.000 0.365 17 K N -0.242 120.151 120.400 -0.010 0.000 2.738 17 K HA -0.104 4.216 4.320 0.000 0.000 0.206 17 K C 0.020 176.613 176.600 -0.011 0.000 0.981 17 K CA 0.497 56.777 56.287 -0.012 0.000 0.981 17 K CB -1.313 31.180 32.500 -0.013 0.000 0.807 17 K HN 0.348 nan 8.250 nan 0.000 0.482 18 V N -2.718 117.190 119.914 -0.010 0.000 2.444 18 V HA 0.726 4.847 4.120 0.000 0.000 0.294 18 V C 0.206 176.295 176.094 -0.008 0.000 1.022 18 V CA -0.736 61.559 62.300 -0.009 0.000 0.850 18 V CB 1.455 33.274 31.823 -0.008 0.000 0.992 18 V HN 0.176 nan 8.190 nan 0.000 0.426 19 E N 1.702 121.897 120.200 -0.008 0.000 1.232 19 E HA -0.074 4.276 4.350 0.000 0.000 0.212 19 E C 0.349 176.945 176.600 -0.007 0.000 1.047 19 E CA 0.605 57.001 56.400 -0.007 0.000 1.026 19 E CB -0.351 29.345 29.700 -0.007 0.000 4.760 19 E HN 0.993 nan 8.360 nan 0.000 0.657 20 E N 3.490 123.685 120.200 -0.009 0.000 2.757 20 E HA -0.093 4.257 4.350 0.000 0.000 0.238 20 E C -0.148 176.447 176.600 -0.007 0.000 1.057 20 E CA 0.602 56.998 56.400 -0.008 0.000 0.952 20 E CB 0.051 29.745 29.700 -0.010 0.000 0.934 20 E HN 0.356 nan 8.360 nan 0.000 0.518 21 E N 2.562 122.758 120.200 -0.007 0.000 2.718 21 E HA -0.030 4.321 4.350 0.000 0.000 0.263 21 E C 0.012 176.606 176.600 -0.010 0.000 1.434 21 E CA -0.101 56.294 56.400 -0.008 0.000 1.106 21 E CB 0.294 29.989 29.700 -0.009 0.000 1.029 21 E HN 0.681 nan 8.360 nan 0.000 0.631 22 E N 0.607 120.799 120.200 -0.014 0.000 2.267 22 E HA 0.211 4.561 4.350 0.000 0.000 0.258 22 E C -0.513 176.071 176.600 -0.026 0.000 1.074 22 E CA -0.821 55.567 56.400 -0.019 0.000 0.915 22 E CB 0.334 30.021 29.700 -0.021 0.000 1.186 22 E HN 0.322 nan 8.360 nan 0.000 0.439 23 N N -0.024 118.654 118.700 -0.036 0.000 2.466 23 N HA 0.705 5.445 4.740 0.000 0.000 0.294 23 N C -0.706 174.755 175.510 -0.082 0.000 1.129 23 N CA -0.725 52.289 53.050 -0.060 0.000 0.931 23 N CB 1.853 40.300 38.487 -0.067 0.000 1.193 23 N HN 0.682 nan 8.380 nan 0.000 0.500 24 A N -0.177 122.573 122.820 -0.116 0.000 2.809 24 A HA 0.675 4.995 4.320 0.000 0.000 0.310 24 A C -1.059 176.429 177.584 -0.160 0.000 1.138 24 A CA -0.089 51.878 52.037 -0.117 0.000 0.610 24 A CB -0.130 18.826 19.000 -0.073 0.000 1.432 24 A HN 0.676 nan 8.150 nan 0.000 0.597 25 A N 0.130 122.883 122.820 -0.111 0.000 2.579 25 A HA 0.463 4.784 4.320 0.000 0.000 0.273 25 A C 0.869 178.404 177.584 -0.082 0.000 1.363 25 A CA 1.222 53.201 52.037 -0.096 0.000 0.953 25 A CB -1.301 17.674 19.000 -0.043 0.000 1.034 25 A HN 1.423 nan 8.150 nan 0.000 0.536 26 T N -2.799 111.697 114.554 -0.096 0.000 3.129 26 T HA 0.354 4.704 4.350 0.000 0.000 0.267 26 T C 0.558 175.199 174.700 -0.097 0.000 1.018 26 T CA -0.219 61.839 62.100 -0.070 0.000 0.903 26 T CB -0.572 68.266 68.868 -0.050 0.000 1.067 26 T HN 0.476 nan 8.240 nan 0.000 0.549 27 L N 0.432 121.552 121.223 -0.171 0.000 3.678 27 L HA -0.193 4.147 4.340 0.000 0.000 0.425 27 L C 0.238 177.017 176.870 -0.152 0.000 1.240 27 L CA 0.423 55.103 54.840 -0.267 0.000 0.876 27 L CB -1.457 40.404 42.059 -0.330 0.000 1.766 27 L HN 0.551 nan 8.230 nan 0.000 0.917 28 Q N 1.111 120.836 119.800 -0.126 0.000 2.560 28 Q HA 0.452 4.792 4.340 0.000 0.000 0.238 28 Q C -0.214 175.745 176.000 -0.070 0.000 1.079 28 Q CA -0.563 55.204 55.803 -0.060 0.000 0.866 28 Q CB 0.690 29.404 28.738 -0.041 0.000 1.153 28 Q HN 0.288 nan 8.270 nan 0.000 0.530 29 L N 0.889 122.088 121.223 -0.040 0.000 2.472 29 L HA 0.602 4.942 4.340 0.000 0.000 0.256 29 L C 1.281 178.211 176.870 0.099 0.000 1.111 29 L CA -0.225 54.608 54.840 -0.011 0.000 0.800 29 L CB -0.139 41.905 42.059 -0.026 0.000 1.286 29 L HN 0.631 nan 8.230 nan 0.000 0.479 30 G N -0.325 108.593 108.800 0.198 0.000 2.785 30 G HA2 -0.035 3.925 3.960 0.000 0.000 0.256 30 G HA3 -0.035 3.925 3.960 0.000 0.000 0.256 30 G C 0.576 175.530 174.900 0.090 0.000 1.248 30 G CA -0.127 45.059 45.100 0.142 0.000 0.914 30 G HN 0.757 nan 8.290 nan 0.000 0.580 31 Q N -1.131 118.676 119.800 0.011 0.000 2.297 31 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 31 Q C 1.821 177.777 176.000 -0.073 0.000 0.962 31 Q CA 0.937 56.729 55.803 -0.018 0.000 0.879 31 Q CB 0.139 28.849 28.738 -0.047 0.000 0.947 31 Q HN 0.643 nan 8.270 nan 0.000 0.462 32 E N -0.422 119.685 120.200 -0.155 0.000 2.438 32 E HA -0.033 4.317 4.350 0.000 0.000 0.192 32 E C -0.767 175.449 176.600 -0.640 0.000 1.110 32 E CA 0.364 56.511 56.400 -0.422 0.000 0.893 32 E CB 0.024 29.410 29.700 -0.525 0.000 0.990 32 E HN 0.222 nan 8.360 nan 0.000 0.490 33 F N -0.370 119.599 119.950 0.032 0.000 2.457 33 F HA 0.189 4.716 4.527 0.000 0.000 0.384 33 F C -0.350 175.496 175.800 0.077 0.000 1.464 33 F CA -0.827 57.214 58.000 0.068 0.000 1.060 33 F CB 0.359 39.388 39.000 0.049 0.000 1.699 33 F HN -0.176 nan 8.300 nan 0.000 0.497 34 Q N 0.275 120.195 119.800 0.201 0.000 2.221 34 Q HA 0.395 4.735 4.340 0.000 0.000 0.242 34 Q C 0.793 176.862 176.000 0.116 0.000 0.940 34 Q CA -0.892 55.001 55.803 0.149 0.000 0.896 34 Q CB 1.862 30.660 28.738 0.101 0.000 1.226 34 Q HN 0.200 nan 8.270 nan 0.000 0.463 35 L N 0.936 122.196 121.223 0.060 0.000 2.012 35 L HA -0.165 4.175 4.340 0.000 0.000 0.210 35 L C 0.741 177.625 176.870 0.022 0.000 1.073 35 L CA 1.763 56.599 54.840 -0.006 0.000 0.748 35 L CB -0.401 41.627 42.059 -0.052 0.000 0.891 35 L HN 0.501 nan 8.230 nan 0.000 0.431 36 K N 1.833 122.257 120.400 0.041 0.000 2.110 36 K HA 0.093 4.413 4.320 0.000 0.000 0.260 36 K C -0.285 176.362 176.600 0.079 0.000 1.126 36 K CA 0.001 56.313 56.287 0.043 0.000 1.005 36 K CB -0.184 32.339 32.500 0.040 0.000 1.336 36 K HN 0.362 nan 8.250 nan 0.000 0.369 37 Q N 2.244 122.089 119.800 0.075 0.000 2.372 37 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 37 Q C -0.517 175.465 176.000 -0.029 0.000 1.078 37 Q CA -0.944 54.960 55.803 0.168 0.000 0.806 37 Q CB 1.282 30.216 28.738 0.327 0.000 1.332 37 Q HN 0.312 nan 8.270 nan 0.000 0.435 38 I N 1.425 122.021 120.570 0.043 0.000 2.471 38 I HA 0.215 4.385 4.170 0.000 0.000 0.286 38 I C 0.287 176.083 176.117 -0.535 0.000 1.079 38 I CA -0.677 60.557 61.300 -0.111 0.000 1.398 38 I CB 0.093 38.178 38.000 0.142 0.000 1.403 38 I HN 0.666 nan 8.210 nan 0.000 0.530 39 N N 4.007 122.508 118.700 -0.332 0.000 2.317 39 N HA 0.009 4.749 4.740 0.000 0.000 0.245 39 N C 0.936 176.362 175.510 -0.140 0.000 1.294 39 N CA 0.186 53.043 53.050 -0.323 0.000 0.924 39 N CB 0.439 38.827 38.487 -0.165 0.000 1.186 39 N HN 0.513 nan 8.380 nan 0.000 0.495 40 H N -0.821 118.163 119.070 -0.144 0.000 2.491 40 H HA -0.015 4.542 4.556 0.000 0.000 0.290 40 H C 0.237 175.550 175.328 -0.026 0.000 1.050 40 H CA 0.574 56.592 56.048 -0.050 0.000 1.309 40 H CB 0.503 30.249 29.762 -0.028 0.000 1.392 40 H HN 0.489 nan 8.280 nan 0.000 0.554 41 Q N -0.362 119.488 119.800 0.083 0.000 2.244 41 Q HA 0.165 4.505 4.340 0.000 0.000 0.239 41 Q C 1.025 177.040 176.000 0.025 0.000 0.890 41 Q CA 0.355 56.181 55.803 0.038 0.000 0.964 41 Q CB 0.486 29.235 28.738 0.019 0.000 1.076 41 Q HN 0.496 nan 8.270 nan 0.000 0.447 42 G N 0.980 109.804 108.800 0.039 0.000 2.309 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.286 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.286 42 G C -0.205 174.702 174.900 0.012 0.000 1.002 42 G CA 0.916 46.037 45.100 0.035 0.000 0.786 42 G HN 0.539 nan 8.290 nan 0.000 0.511 43 E N -0.180 120.013 120.200 -0.012 0.000 2.191 43 E HA 0.596 4.946 4.350 0.000 0.000 0.274 43 E C -0.129 176.447 176.600 -0.040 0.000 0.948 43 E CA -1.084 55.305 56.400 -0.019 0.000 0.802 43 E CB 1.696 31.384 29.700 -0.019 0.000 1.137 43 E HN 0.315 nan 8.360 nan 0.000 0.397 44 E N 1.382 121.568 120.200 -0.024 0.000 2.442 44 E HA -0.055 4.295 4.350 0.000 0.000 0.262 44 E C -0.534 176.036 176.600 -0.050 0.000 1.004 44 E CA 0.783 57.166 56.400 -0.029 0.000 0.928 44 E CB 0.681 30.376 29.700 -0.008 0.000 0.937 44 E HN 0.499 nan 8.360 nan 0.000 0.446 45 E N 2.917 123.076 120.200 -0.068 0.000 2.343 45 E HA 0.046 4.396 4.350 0.000 0.000 0.286 45 E C -1.279 175.282 176.600 -0.065 0.000 0.915 45 E CA -0.423 55.932 56.400 -0.075 0.000 0.784 45 E CB 1.372 31.004 29.700 -0.114 0.000 1.251 45 E HN 0.475 nan 8.360 nan 0.000 0.407 46 E N 4.197 124.370 120.200 -0.045 0.000 2.442 46 E HA -0.012 4.338 4.350 0.000 0.000 0.262 46 E C 0.109 176.688 176.600 -0.034 0.000 1.004 46 E CA -0.494 55.883 56.400 -0.038 0.000 0.928 46 E CB 0.626 30.303 29.700 -0.040 0.000 0.937 46 E HN 0.442 nan 8.360 nan 0.000 0.446 47 L N 5.117 126.329 121.223 -0.019 0.000 2.605 47 L HA -0.091 4.249 4.340 0.000 0.000 0.296 47 L C -0.403 176.478 176.870 0.018 0.000 1.255 47 L CA 0.769 55.624 54.840 0.026 0.000 0.879 47 L CB 0.122 42.200 42.059 0.030 0.000 1.124 47 L HN 0.525 nan 8.230 nan 0.000 0.507 48 I N 6.053 126.656 120.570 0.055 0.000 2.442 48 I HA 0.289 4.459 4.170 0.000 0.000 0.279 48 I C 0.591 176.752 176.117 0.073 0.000 1.081 48 I CA -0.500 60.826 61.300 0.044 0.000 1.197 48 I CB 0.145 38.159 38.000 0.024 0.000 1.394 48 I HN 0.660 nan 8.210 nan 0.000 0.488 49 A N 7.036 129.898 122.820 0.070 0.000 2.316 49 A HA 0.828 5.148 4.320 0.000 0.000 0.284 49 A C -0.388 177.214 177.584 0.031 0.000 1.115 49 A CA -0.373 51.709 52.037 0.076 0.000 0.812 49 A CB 0.915 19.985 19.000 0.117 0.000 1.064 49 A HN 0.606 nan 8.150 nan 0.000 0.489 50 L N 2.222 123.453 121.223 0.014 0.000 2.381 50 L HA 0.296 4.636 4.340 0.000 0.000 0.274 50 L C -0.208 176.637 176.870 -0.041 0.000 0.988 50 L CA -0.946 53.891 54.840 -0.006 0.000 0.824 50 L CB 1.916 43.980 42.059 0.007 0.000 1.263 50 L HN 0.980 nan 8.230 nan 0.000 0.410 51 N N 2.882 121.545 118.700 -0.062 0.000 2.371 51 N HA 0.303 5.043 4.740 0.000 0.000 0.243 51 N C -0.086 175.372 175.510 -0.087 0.000 1.287 51 N CA -0.531 52.456 53.050 -0.105 0.000 0.911 51 N CB 0.594 39.008 38.487 -0.122 0.000 1.142 51 N HN 0.324 nan 8.380 nan 0.000 0.451 52 L N 0.129 121.292 121.223 -0.101 0.000 2.371 52 L HA -0.082 4.258 4.340 0.000 0.000 0.234 52 L C 1.754 178.563 176.870 -0.102 0.000 1.230 52 L CA 1.535 56.330 54.840 -0.075 0.000 0.825 52 L CB -0.274 41.732 42.059 -0.088 0.000 1.157 52 L HN 1.132 nan 8.230 nan 0.000 0.565 53 S N -1.409 114.244 115.700 -0.079 0.000 1.988 53 S HA -0.494 3.977 4.470 0.000 0.000 0.231 53 S C 1.679 176.263 174.600 -0.026 0.000 0.994 53 S CA 1.801 59.961 58.200 -0.067 0.000 1.876 53 S CB -1.584 61.529 63.200 -0.144 0.000 2.008 53 S HN 0.840 nan 8.310 nan 0.000 0.530 54 E N 2.314 122.495 120.200 -0.031 0.000 2.267 54 E HA -0.058 4.292 4.350 0.000 0.000 0.197 54 E C 2.120 178.723 176.600 0.005 0.000 0.998 54 E CA 1.357 57.760 56.400 0.004 0.000 0.830 54 E CB -0.665 29.038 29.700 0.005 0.000 0.751 54 E HN 0.909 nan 8.360 nan 0.000 0.491 55 A N 1.009 123.827 122.820 -0.003 0.000 1.911 55 A HA -0.020 4.300 4.320 0.000 0.000 0.212 55 A C 2.141 179.734 177.584 0.016 0.000 1.189 55 A CA 0.847 52.889 52.037 0.009 0.000 0.639 55 A CB -0.322 18.684 19.000 0.011 0.000 0.839 55 A HN 0.197 nan 8.150 nan 0.000 0.449 56 R N -0.142 120.366 120.500 0.013 0.000 2.120 56 R HA -0.031 4.309 4.340 0.000 0.000 0.234 56 R C 1.658 177.971 176.300 0.022 0.000 1.123 56 R CA 1.275 57.388 56.100 0.022 0.000 0.975 56 R CB -0.312 30.001 30.300 0.022 0.000 0.866 56 R HN 0.514 nan 8.270 nan 0.000 0.446 57 L N -0.328 120.907 121.223 0.020 0.000 2.068 57 L HA -0.099 4.241 4.340 0.000 0.000 0.204 57 L C 2.404 179.285 176.870 0.019 0.000 1.076 57 L CA 0.680 55.534 54.840 0.023 0.000 0.753 57 L CB -0.390 41.685 42.059 0.027 0.000 0.910 57 L HN 0.059 nan 8.230 nan 0.000 0.439 58 V N 0.432 120.357 119.914 0.019 0.000 2.252 58 V HA -0.357 3.763 4.120 0.000 0.000 0.249 58 V C 2.362 178.466 176.094 0.016 0.000 1.056 58 V CA 2.003 64.314 62.300 0.018 0.000 1.022 58 V CB -0.251 31.583 31.823 0.019 0.000 0.641 58 V HN 0.297 nan 8.190 nan 0.000 0.445 59 I N -0.552 120.028 120.570 0.017 0.000 2.099 59 I HA -0.304 3.866 4.170 0.000 0.000 0.239 59 I C 2.675 178.797 176.117 0.008 0.000 1.066 59 I CA 2.077 63.385 61.300 0.014 0.000 1.324 59 I CB -0.375 37.635 38.000 0.017 0.000 1.037 59 I HN 0.298 nan 8.210 nan 0.000 0.401 60 K N 0.761 121.168 120.400 0.011 0.000 2.044 60 K HA -0.304 4.016 4.320 0.000 0.000 0.210 60 K C 2.064 178.666 176.600 0.004 0.000 1.049 60 K CA 2.161 58.452 56.287 0.007 0.000 0.927 60 K CB -0.205 32.303 32.500 0.013 0.000 0.713 60 K HN 0.326 nan 8.250 nan 0.000 0.443 61 E N -0.067 120.139 120.200 0.009 0.000 2.070 61 E HA -0.245 4.105 4.350 0.000 0.000 0.197 61 E C 1.797 178.400 176.600 0.005 0.000 1.004 61 E CA 1.364 57.770 56.400 0.009 0.000 0.805 61 E CB -0.204 29.503 29.700 0.013 0.000 0.744 61 E HN 0.417 nan 8.360 nan 0.000 0.451 62 A N 1.350 124.173 122.820 0.005 0.000 1.883 62 A HA -0.168 4.152 4.320 0.000 0.000 0.217 62 A C 2.286 179.862 177.584 -0.012 0.000 1.186 62 A CA 1.365 53.403 52.037 0.003 0.000 0.624 62 A CB -0.827 18.177 19.000 0.007 0.000 0.822 62 A HN 0.388 nan 8.150 nan 0.000 0.444 63 L N -0.389 120.820 121.223 -0.025 0.000 2.349 63 L HA -0.155 4.185 4.340 0.000 0.000 0.220 63 L C 2.336 179.171 176.870 -0.057 0.000 1.130 63 L CA 0.690 55.497 54.840 -0.056 0.000 0.791 63 L CB -0.372 41.655 42.059 -0.053 0.000 0.918 63 L HN 0.296 nan 8.230 nan 0.000 0.444 64 V N -0.624 119.274 119.914 -0.027 0.000 2.283 64 V HA -0.197 3.923 4.120 0.000 0.000 0.239 64 V C 2.126 178.217 176.094 -0.004 0.000 1.035 64 V CA 1.342 63.632 62.300 -0.016 0.000 1.018 64 V CB -0.230 31.591 31.823 -0.002 0.000 0.658 64 V HN 0.283 nan 8.190 nan 0.000 0.459 65 E N -0.276 119.928 120.200 0.006 0.000 2.331 65 E HA -0.217 4.133 4.350 0.000 0.000 0.199 65 E C 2.202 178.822 176.600 0.033 0.000 1.008 65 E CA 0.908 57.321 56.400 0.021 0.000 0.843 65 E CB -0.153 29.561 29.700 0.023 0.000 0.761 65 E HN 0.380 nan 8.360 nan 0.000 0.507 66 R N 0.240 120.744 120.500 0.007 0.000 2.052 66 R HA 0.008 4.349 4.340 0.000 0.000 0.226 66 R C 2.300 178.612 176.300 0.020 0.000 1.145 66 R CA 0.918 57.023 56.100 0.009 0.000 0.952 66 R CB -0.111 30.132 30.300 -0.094 0.000 0.847 66 R HN -0.005 nan 8.270 nan 0.000 0.431 67 R N 0.697 121.156 120.500 -0.069 0.000 2.211 67 R HA -0.158 4.182 4.340 0.000 0.000 0.240 67 R C 2.037 178.398 176.300 0.101 0.000 1.144 67 R CA 1.439 57.530 56.100 -0.015 0.000 0.992 67 R CB -0.061 30.214 30.300 -0.041 0.000 0.869 67 R HN 0.275 nan 8.270 nan 0.000 0.462 68 R N -0.506 120.040 120.500 0.076 0.000 2.056 68 R HA -0.025 4.315 4.340 0.000 0.000 0.227 68 R C 2.257 178.620 176.300 0.105 0.000 1.149 68 R CA 1.440 57.586 56.100 0.077 0.000 0.937 68 R CB -0.342 29.988 30.300 0.050 0.000 0.835 68 R HN 0.188 nan 8.270 nan 0.000 0.430 69 A N 0.007 122.897 122.820 0.118 0.000 2.121 69 A HA -0.124 4.196 4.320 0.000 0.000 0.218 69 A C 1.542 179.222 177.584 0.161 0.000 1.154 69 A CA 0.847 52.953 52.037 0.116 0.000 0.679 69 A CB -0.445 18.619 19.000 0.107 0.000 0.795 69 A HN 0.293 nan 8.150 nan 0.000 0.458 70 F N -0.426 119.530 119.950 0.010 0.000 2.795 70 F HA 0.157 4.684 4.527 0.000 0.000 0.303 70 F C 1.568 177.373 175.800 0.009 0.000 1.186 70 F CA 0.959 58.965 58.000 0.010 0.000 1.415 70 F CB 0.154 39.160 39.000 0.011 0.000 1.106 70 F HN 0.147 nan 8.300 nan 0.000 0.558 71 K N -1.764 118.716 120.400 0.134 0.000 2.608 71 K HA 0.160 4.480 4.320 0.000 0.000 0.214 71 K C 1.670 178.293 176.600 0.039 0.000 1.469 71 K CA -0.076 56.256 56.287 0.074 0.000 1.012 71 K CB 0.617 33.169 32.500 0.085 0.000 1.211 71 K HN 0.045 nan 8.250 nan 0.000 0.627 72 R N 0.555 121.079 120.500 0.039 0.000 2.153 72 R HA -0.014 4.326 4.340 0.000 0.000 0.218 72 R C 1.860 178.163 176.300 0.006 0.000 1.072 72 R CA 1.662 57.776 56.100 0.023 0.000 0.990 72 R CB 0.084 30.401 30.300 0.027 0.000 0.889 72 R HN 0.049 nan 8.270 nan 0.000 0.452 73 S N -0.316 115.379 115.700 -0.008 0.000 2.535 73 S HA 0.075 4.545 4.470 0.000 0.000 0.214 73 S C 1.644 176.219 174.600 -0.043 0.000 0.980 73 S CA -0.297 57.884 58.200 -0.033 0.000 0.907 73 S CB 0.396 63.560 63.200 -0.060 0.000 0.790 73 S HN 0.171 nan 8.310 nan 0.000 0.510 74 Q N 1.191 120.975 119.800 -0.027 0.000 2.230 74 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 74 Q C 1.512 177.505 176.000 -0.012 0.000 0.963 74 Q CA 0.642 56.432 55.803 -0.022 0.000 0.866 74 Q CB -0.053 28.689 28.738 0.007 0.000 0.931 74 Q HN 0.429 nan 8.270 nan 0.000 0.452 75 K N 0.916 121.313 120.400 -0.006 0.000 1.980 75 K HA -0.115 4.205 4.320 0.000 0.000 0.223 75 K C 1.313 177.908 176.600 -0.008 0.000 1.052 75 K CA 1.342 57.627 56.287 -0.003 0.000 0.974 75 K CB -0.078 32.421 32.500 -0.001 0.000 0.734 75 K HN 0.023 nan 8.250 nan 0.000 0.447 119 R N 1.619 122.072 120.500 -0.078 0.000 3.570 119 R HA -0.380 3.960 4.340 0.000 0.000 0.400 119 R C 1.505 177.709 176.300 -0.159 0.000 0.601 119 R CA 2.616 58.571 56.100 -0.243 0.000 0.561 119 R CB -1.164 28.460 30.300 -1.126 0.000 0.620 119 R HN 0.413 nan 8.270 nan 0.000 0.312 120 E N 0.747 120.816 120.200 -0.218 0.000 2.160 120 E HA -0.169 4.181 4.350 0.000 0.000 0.195 120 E C 1.832 178.389 176.600 -0.072 0.000 0.991 120 E CA 1.937 58.259 56.400 -0.129 0.000 0.810 120 E CB -0.053 29.565 29.700 -0.137 0.000 0.742 120 E HN 0.529 nan 8.360 nan 0.000 0.466 121 K N 0.164 120.524 120.400 -0.067 0.000 2.103 121 K HA -0.109 4.211 4.320 0.000 0.000 0.204 121 K C 2.177 178.768 176.600 -0.014 0.000 1.052 121 K CA 0.862 57.129 56.287 -0.035 0.000 0.945 121 K CB -0.116 32.366 32.500 -0.030 0.000 0.722 121 K HN 0.126 nan 8.250 nan 0.000 0.443 122 E N 0.978 121.175 120.200 -0.005 0.000 2.204 122 E HA -0.154 4.196 4.350 0.000 0.000 0.195 122 E C 1.917 178.526 176.600 0.015 0.000 0.990 122 E CA 0.340 56.749 56.400 0.014 0.000 0.821 122 E CB 0.200 29.921 29.700 0.035 0.000 0.750 122 E HN 0.103 nan 8.360 nan 0.000 0.477 123 L N 1.019 122.248 121.223 0.009 0.000 2.013 123 L HA -0.234 4.106 4.340 0.000 0.000 0.212 123 L C 2.029 178.906 176.870 0.012 0.000 1.073 123 L CA 1.991 56.840 54.840 0.015 0.000 0.753 123 L CB -0.975 41.089 42.059 0.008 0.000 0.890 123 L HN 0.204 nan 8.230 nan 0.000 0.432 124 E N -0.747 119.455 120.200 0.004 0.000 2.076 124 E HA -0.109 4.241 4.350 0.000 0.000 0.190 124 E C 2.167 178.770 176.600 0.004 0.000 0.979 124 E CA 1.151 57.553 56.400 0.003 0.000 0.807 124 E CB -0.301 29.398 29.700 -0.001 0.000 0.761 124 E HN 0.516 nan 8.360 nan 0.000 0.454 125 S N 0.843 116.546 115.700 0.004 0.000 2.383 125 S HA -0.161 4.309 4.470 0.000 0.000 0.229 125 S C 2.081 176.684 174.600 0.006 0.000 1.030 125 S CA 0.899 59.102 58.200 0.005 0.000 1.002 125 S CB -0.405 62.800 63.200 0.007 0.000 0.829 125 S HN 0.184 nan 8.310 nan 0.000 0.467 126 I N 1.725 122.301 120.570 0.010 0.000 2.406 126 I HA -0.073 4.097 4.170 0.000 0.000 0.249 126 I C 2.370 178.490 176.117 0.006 0.000 1.122 126 I CA 1.204 62.510 61.300 0.009 0.000 1.431 126 I CB -0.343 37.668 38.000 0.019 0.000 1.087 126 I HN 0.227 nan 8.210 nan 0.000 0.424 127 D N 0.440 120.845 120.400 0.009 0.000 2.311 127 D HA -0.131 4.509 4.640 0.000 0.000 0.212 127 D C 1.955 178.256 176.300 0.002 0.000 0.972 127 D CA 0.955 54.959 54.000 0.007 0.000 0.887 127 D CB 0.273 41.079 40.800 0.010 0.000 0.915 127 D HN 0.130 nan 8.370 nan 0.000 0.497 128 V N 0.017 119.931 119.914 -0.000 0.000 2.341 128 V HA -0.091 4.029 4.120 0.000 0.000 0.240 128 V C 2.421 178.507 176.094 -0.013 0.000 1.035 128 V CA 0.610 62.908 62.300 -0.003 0.000 1.033 128 V CB -0.603 31.220 31.823 -0.001 0.000 0.678 128 V HN 0.149 nan 8.190 nan 0.000 0.464 129 L N -0.031 121.183 121.223 -0.016 0.000 2.137 129 L HA -0.203 4.137 4.340 0.000 0.000 0.213 129 L C 2.122 178.963 176.870 -0.048 0.000 1.085 129 L CA 1.803 56.624 54.840 -0.032 0.000 0.760 129 L CB -0.624 41.419 42.059 -0.027 0.000 0.893 129 L HN 0.213 nan 8.230 nan 0.000 0.434 130 L N -0.695 120.508 121.223 -0.032 0.000 1.948 130 L HA -0.219 4.121 4.340 0.000 0.000 0.212 130 L C 1.803 178.649 176.870 -0.041 0.000 1.074 130 L CA 1.548 56.367 54.840 -0.035 0.000 0.753 130 L CB -0.526 41.524 42.059 -0.015 0.000 0.888 130 L HN 0.239 nan 8.230 nan 0.000 0.432 131 E N -0.344 119.843 120.200 -0.022 0.000 2.401 131 E HA -0.163 4.187 4.350 0.000 0.000 0.203 131 E C 1.139 177.729 176.600 -0.017 0.000 1.229 131 E CA 0.144 56.536 56.400 -0.013 0.000 1.000 131 E CB 0.076 29.775 29.700 -0.001 0.000 1.052 131 E HN 0.478 nan 8.360 nan 0.000 0.497 132 Q N -1.985 117.785 119.800 -0.050 0.000 2.330 132 Q HA 0.008 4.348 4.340 0.000 0.000 0.254 132 Q C 1.510 177.387 176.000 -0.204 0.000 0.777 132 Q CA 0.918 56.683 55.803 -0.064 0.000 0.972 132 Q CB 0.994 29.704 28.738 -0.047 0.000 1.236 132 Q HN 0.356 nan 8.270 nan 0.000 0.508 133 T N -2.725 111.666 114.554 -0.271 0.000 2.975 133 T HA 0.222 4.572 4.350 0.000 0.000 0.257 133 T C 0.846 175.349 174.700 -0.327 0.000 1.003 133 T CA -0.088 61.703 62.100 -0.515 0.000 0.932 133 T CB 0.525 69.138 68.868 -0.426 0.000 1.087 133 T HN -0.134 nan 8.240 nan 0.000 0.512 134 T N 1.262 115.718 114.554 -0.162 0.000 2.881 134 T HA 0.540 4.890 4.350 0.000 0.000 0.278 134 T C 1.499 176.178 174.700 -0.035 0.000 0.982 134 T CA -0.113 61.939 62.100 -0.080 0.000 0.989 134 T CB 1.161 70.001 68.868 -0.047 0.000 1.058 134 T HN 0.261 nan 8.240 nan 0.000 0.529 135 G N -0.863 107.933 108.800 -0.006 0.000 2.920 135 G HA2 0.345 4.305 3.960 0.000 0.000 0.208 135 G HA3 0.345 4.305 3.960 0.000 0.000 0.208 135 G C 1.281 176.191 174.900 0.016 0.000 1.159 135 G CA 0.288 45.398 45.100 0.018 0.000 0.784 135 G HN 1.246 nan 8.290 nan 0.000 0.535 136 G N 1.137 109.942 108.800 0.007 0.000 2.257 136 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 136 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 136 G C 1.122 176.028 174.900 0.010 0.000 0.984 136 G CA 0.927 46.033 45.100 0.009 0.000 0.626 136 G HN 0.831 nan 8.290 nan 0.000 0.540 137 N N -0.196 118.511 118.700 0.011 0.000 2.177 137 N HA 0.083 4.823 4.740 0.000 0.000 0.218 137 N C 0.369 175.883 175.510 0.008 0.000 1.182 137 N CA -0.279 52.776 53.050 0.010 0.000 0.882 137 N CB -0.147 38.347 38.487 0.012 0.000 1.052 137 N HN 0.206 nan 8.380 nan 0.000 0.519 138 N N 2.522 121.226 118.700 0.006 0.000 2.906 138 N HA -0.010 4.730 4.740 0.000 0.000 0.282 138 N C 1.079 176.591 175.510 0.004 0.000 1.293 138 N CA 0.060 53.113 53.050 0.005 0.000 1.059 138 N CB 0.235 38.724 38.487 0.003 0.000 1.388 138 N HN 0.516 nan 8.380 nan 0.000 0.533 139 K N -0.758 119.644 120.400 0.004 0.000 2.259 139 K HA -0.220 4.101 4.320 0.000 0.000 0.206 139 K C 0.504 177.104 176.600 0.000 0.000 1.044 139 K CA 1.489 57.777 56.287 0.003 0.000 0.931 139 K CB 0.065 32.566 32.500 0.001 0.000 0.726 139 K HN 0.117 nan 8.250 nan 0.000 0.467 140 D N 1.580 121.978 120.400 -0.003 0.000 2.085 140 D HA -0.146 4.494 4.640 0.000 0.000 0.199 140 D C 1.991 178.290 176.300 -0.002 0.000 0.981 140 D CA 0.895 54.890 54.000 -0.009 0.000 0.834 140 D CB -0.567 40.227 40.800 -0.010 0.000 0.992 140 D HN 0.169 nan 8.370 nan 0.000 0.457 141 L N 1.104 122.329 121.223 0.003 0.000 2.189 141 L HA -0.189 4.151 4.340 0.000 0.000 0.214 141 L C 1.755 178.633 176.870 0.013 0.000 1.097 141 L CA 1.680 56.525 54.840 0.008 0.000 0.764 141 L CB -0.328 41.733 42.059 0.003 0.000 0.900 141 L HN -0.079 nan 8.230 nan 0.000 0.436 142 K N -0.941 119.467 120.400 0.013 0.000 2.005 142 K HA -0.004 4.316 4.320 0.000 0.000 0.206 142 K C 1.875 178.495 176.600 0.034 0.000 1.044 142 K CA 1.223 57.522 56.287 0.020 0.000 0.942 142 K CB -0.394 32.116 32.500 0.016 0.000 0.727 142 K HN 0.260 nan 8.250 nan 0.000 0.439 143 N N 0.653 119.370 118.700 0.027 0.000 2.289 143 N HA -0.104 4.636 4.740 0.000 0.000 0.184 143 N C 1.519 177.064 175.510 0.058 0.000 1.016 143 N CA 1.390 54.463 53.050 0.037 0.000 0.872 143 N CB -0.185 38.306 38.487 0.008 0.000 0.973 143 N HN 0.229 nan 8.380 nan 0.000 0.433 144 T N 1.047 115.624 114.554 0.039 0.000 2.904 144 T HA 0.036 4.386 4.350 0.000 0.000 0.267 144 T C 1.928 176.685 174.700 0.096 0.000 1.059 144 T CA 0.586 62.722 62.100 0.060 0.000 1.137 144 T CB 0.079 68.964 68.868 0.028 0.000 0.879 144 T HN 0.098 nan 8.240 nan 0.000 0.467 145 M N 1.335 120.977 119.600 0.071 0.000 2.200 145 M HA 0.050 4.530 4.480 0.000 0.000 0.265 145 M C 2.198 178.551 176.300 0.089 0.000 1.066 145 M CA 1.257 56.597 55.300 0.067 0.000 1.127 145 M CB -1.043 31.584 32.600 0.044 0.000 1.379 145 M HN 0.340 nan 8.290 nan 0.000 0.420 146 Q N -1.190 118.674 119.800 0.107 0.000 1.946 146 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 146 Q C 2.103 178.218 176.000 0.192 0.000 0.979 146 Q CA 1.499 57.383 55.803 0.135 0.000 0.834 146 Q CB -0.683 28.135 28.738 0.134 0.000 0.899 146 Q HN 0.430 nan 8.270 nan 0.000 0.431 147 Y N 1.836 122.171 120.300 0.059 0.000 2.062 147 Y HA -0.350 4.200 4.550 0.000 0.000 0.273 147 Y C 2.025 177.957 175.900 0.053 0.000 1.206 147 Y CA 1.802 59.868 58.100 -0.058 0.000 1.125 147 Y CB -0.499 37.819 38.460 -0.236 0.000 0.951 147 Y HN 0.069 nan 8.280 nan 0.000 0.501 148 L N -1.101 120.181 121.223 0.097 0.000 2.012 148 L HA -0.303 4.037 4.340 0.000 0.000 0.210 148 L C 2.697 179.594 176.870 0.044 0.000 1.073 148 L CA 2.249 57.111 54.840 0.036 0.000 0.748 148 L CB -0.916 41.188 42.059 0.076 0.000 0.891 148 L HN 0.346 nan 8.230 nan 0.000 0.431 149 T N -0.621 113.986 114.554 0.088 0.000 2.720 149 T HA -0.174 4.176 4.350 0.000 0.000 0.268 149 T C 1.662 176.446 174.700 0.141 0.000 1.037 149 T CA 1.754 63.914 62.100 0.101 0.000 1.144 149 T CB -0.091 68.831 68.868 0.090 0.000 0.864 149 T HN 0.369 nan 8.240 nan 0.000 0.444 150 N N 0.274 119.082 118.700 0.180 0.000 2.148 150 N HA -0.004 4.736 4.740 0.000 0.000 0.186 150 N C 0.995 176.498 175.510 -0.012 0.000 1.031 150 N CA 1.003 54.116 53.050 0.104 0.000 0.848 150 N CB -0.325 38.182 38.487 0.033 0.000 1.005 150 N HN 0.422 nan 8.380 nan 0.000 0.427 151 F N 1.312 121.118 119.950 -0.240 0.000 2.696 151 F HA 0.271 4.798 4.527 0.000 0.000 0.296 151 F C 0.793 176.425 175.800 -0.280 0.000 1.181 151 F CA -0.546 57.277 58.000 -0.295 0.000 1.411 151 F CB -0.611 38.080 39.000 -0.515 0.000 1.014 151 F HN -0.321 nan 8.300 nan 0.000 0.512 152 S N 0.525 116.183 115.700 -0.071 0.000 2.499 152 S HA 0.237 4.707 4.470 0.000 0.000 0.275 152 S C 1.512 175.941 174.600 -0.284 0.000 1.257 152 S CA -0.462 57.644 58.200 -0.157 0.000 1.050 152 S CB 1.013 64.165 63.200 -0.080 0.000 0.937 152 S HN 0.370 nan 8.310 nan 0.000 0.490 153 R N 2.221 122.473 120.500 -0.413 0.000 2.161 153 R HA 0.189 4.529 4.340 0.000 0.000 0.213 153 R C -0.503 175.692 176.300 -0.176 0.000 1.055 153 R CA 0.836 56.638 56.100 -0.496 0.000 0.996 153 R CB 0.284 30.071 30.300 -0.855 0.000 0.901 153 R HN 0.583 nan 8.270 nan 0.000 0.456 154 F N -0.911 118.965 119.950 -0.124 0.000 2.547 154 F HA 0.454 4.981 4.527 0.000 0.000 0.316 154 F C 0.493 176.250 175.800 -0.072 0.000 1.121 154 F CA -1.174 56.767 58.000 -0.097 0.000 0.911 154 F CB 2.008 40.969 39.000 -0.065 0.000 1.179 154 F HN -0.333 nan 8.300 nan 0.000 0.443 155 R N 1.283 121.859 120.500 0.127 0.000 2.700 155 R HA 0.204 4.544 4.340 0.000 0.000 0.399 155 R C -1.344 174.997 176.300 0.070 0.000 1.115 155 R CA -0.247 55.901 56.100 0.079 0.000 1.058 155 R CB 0.358 30.702 30.300 0.074 0.000 1.389 155 R HN 0.520 nan 8.270 nan 0.000 0.582 156 D N 0.447 120.890 120.400 0.072 0.000 2.620 156 D HA 0.013 4.653 4.640 0.000 0.000 0.252 156 D C 0.333 176.657 176.300 0.039 0.000 1.207 156 D CA -0.460 53.565 54.000 0.041 0.000 0.884 156 D CB 2.188 42.999 40.800 0.018 0.000 1.262 156 D HN -0.158 nan 8.370 nan 0.000 0.552 157 Q N 1.341 121.161 119.800 0.032 0.000 2.325 157 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 157 Q C 0.890 176.901 176.000 0.019 0.000 0.988 157 Q CA 1.960 57.781 55.803 0.029 0.000 0.887 157 Q CB 0.294 29.045 28.738 0.021 0.000 0.915 157 Q HN 0.394 nan 8.270 nan 0.000 0.440 158 E N -1.524 118.680 120.200 0.006 0.000 2.042 158 E HA -0.065 4.286 4.350 0.000 0.000 0.189 158 E C 2.004 178.585 176.600 -0.031 0.000 0.974 158 E CA 1.609 58.002 56.400 -0.011 0.000 0.806 158 E CB -1.206 28.482 29.700 -0.019 0.000 0.769 158 E HN 0.547 nan 8.360 nan 0.000 0.451 159 T N -0.103 114.421 114.554 -0.050 0.000 2.685 159 T HA -0.209 4.141 4.350 0.000 0.000 0.268 159 T C 2.041 176.677 174.700 -0.107 0.000 1.034 159 T CA 1.811 63.831 62.100 -0.133 0.000 1.149 159 T CB -0.939 67.828 68.868 -0.169 0.000 0.860 159 T HN 0.018 nan 8.240 nan 0.000 0.449 160 V N 1.991 121.927 119.914 0.037 0.000 2.407 160 V HA 0.009 4.129 4.120 0.000 0.000 0.248 160 V C 3.134 179.267 176.094 0.065 0.000 1.055 160 V CA 1.707 64.090 62.300 0.138 0.000 1.049 160 V CB -1.682 30.220 31.823 0.131 0.000 0.662 160 V HN 0.700 nan 8.190 nan 0.000 0.455 161 G N -0.129 108.684 108.800 0.022 0.000 2.433 161 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 161 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 161 G C 1.814 176.710 174.900 -0.007 0.000 1.186 161 G CA 1.163 46.268 45.100 0.009 0.000 0.779 161 G HN 0.605 nan 8.290 nan 0.000 0.543 162 A N 0.304 123.102 122.820 -0.037 0.000 1.884 162 A HA -0.092 4.228 4.320 0.000 0.000 0.219 162 A C 2.648 180.201 177.584 -0.051 0.000 1.197 162 A CA 2.572 54.573 52.037 -0.061 0.000 0.637 162 A CB -0.976 17.958 19.000 -0.110 0.000 0.827 162 A HN 0.400 nan 8.150 nan 0.000 0.450 163 V N 0.456 120.337 119.914 -0.055 0.000 2.220 163 V HA -0.370 3.750 4.120 0.000 0.000 0.250 163 V C 2.431 178.550 176.094 0.042 0.000 1.056 163 V CA 2.377 64.688 62.300 0.019 0.000 1.016 163 V CB -1.063 30.877 31.823 0.195 0.000 0.639 163 V HN 0.611 nan 8.190 nan 0.000 0.446 164 I N -0.009 120.590 120.570 0.047 0.000 2.145 164 I HA -0.389 3.781 4.170 0.000 0.000 0.244 164 I C 2.807 178.933 176.117 0.017 0.000 1.075 164 I CA 2.125 63.445 61.300 0.033 0.000 1.332 164 I CB -0.646 37.372 38.000 0.029 0.000 1.033 164 I HN 0.425 nan 8.210 nan 0.000 0.410 165 Q N 0.249 120.053 119.800 0.006 0.000 2.050 165 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 165 Q C 2.313 178.313 176.000 0.000 0.000 0.980 165 Q CA 1.475 57.278 55.803 -0.000 0.000 0.840 165 Q CB -0.445 28.288 28.738 -0.008 0.000 0.898 165 Q HN 0.384 nan 8.270 nan 0.000 0.424 166 L N 1.206 122.427 121.223 -0.003 0.000 1.978 166 L HA -0.236 4.104 4.340 0.000 0.000 0.218 166 L C 2.011 178.885 176.870 0.007 0.000 1.075 166 L CA 1.898 56.736 54.840 -0.003 0.000 0.767 166 L CB -0.690 41.363 42.059 -0.010 0.000 0.890 166 L HN 0.224 nan 8.230 nan 0.000 0.434 167 L N -1.066 120.166 121.223 0.016 0.000 2.072 167 L HA -0.101 4.239 4.340 0.000 0.000 0.205 167 L C 1.649 178.530 176.870 0.017 0.000 1.079 167 L CA 0.650 55.502 54.840 0.020 0.000 0.752 167 L CB -0.918 41.157 42.059 0.027 0.000 0.906 167 L HN 0.114 nan 8.230 nan 0.000 0.436 168 K N 1.350 121.759 120.400 0.015 0.000 2.914 168 K HA 0.001 4.321 4.320 0.000 0.000 0.246 168 K C 1.294 177.900 176.600 0.009 0.000 0.949 168 K CA 0.586 56.880 56.287 0.012 0.000 1.136 168 K CB -0.442 32.063 32.500 0.009 0.000 0.976 168 K HN 0.498 nan 8.250 nan 0.000 0.473 169 S N -2.971 112.736 115.700 0.011 0.000 2.653 169 S HA -0.073 4.397 4.470 0.000 0.000 0.259 169 S C 1.762 176.370 174.600 0.012 0.000 1.076 169 S CA 0.233 58.438 58.200 0.009 0.000 1.051 169 S CB -0.033 63.170 63.200 0.006 0.000 0.994 169 S HN 0.277 nan 8.310 nan 0.000 0.552 170 T N -0.258 114.305 114.554 0.016 0.000 2.881 170 T HA 0.231 4.581 4.350 0.000 0.000 0.270 170 T C 1.920 176.635 174.700 0.025 0.000 1.068 170 T CA 1.649 63.761 62.100 0.021 0.000 1.131 170 T CB -1.159 67.724 68.868 0.025 0.000 0.871 170 T HN 1.499 nan 8.240 nan 0.000 0.479 171 G N 1.015 109.831 108.800 0.026 0.000 2.148 171 G HA2 -0.219 3.742 3.960 0.000 0.000 0.254 171 G HA3 -0.219 3.742 3.960 0.000 0.000 0.254 171 G C 0.007 174.934 174.900 0.044 0.000 0.981 171 G CA 0.275 45.392 45.100 0.028 0.000 0.670 171 G HN 0.673 nan 8.290 nan 0.000 0.528 172 L N 0.603 121.858 121.223 0.053 0.000 2.472 172 L HA 0.355 4.695 4.340 0.000 0.000 0.260 172 L C 1.508 178.451 176.870 0.121 0.000 1.209 172 L CA -1.002 53.890 54.840 0.086 0.000 0.817 172 L CB 0.407 42.513 42.059 0.078 0.000 1.106 172 L HN 0.353 nan 8.230 nan 0.000 0.479 173 H N 2.552 121.655 119.070 0.055 0.000 2.732 173 H HA 0.075 4.631 4.556 0.000 0.000 0.351 173 H C -2.038 173.340 175.328 0.084 0.000 1.090 173 H CA -1.757 54.336 56.048 0.073 0.000 1.431 173 H CB 1.527 31.344 29.762 0.091 0.000 1.447 173 H HN 0.286 nan 8.280 nan 0.000 0.582 174 P HA -0.198 nan 4.420 nan 0.000 0.217 174 P C 1.347 178.812 177.300 0.275 0.000 1.148 174 P CA 1.308 64.438 63.100 0.050 0.000 0.834 174 P CB -0.152 31.490 31.700 -0.098 0.000 0.783 175 F N 0.613 120.902 119.950 0.564 0.000 2.128 175 F HA -0.115 4.412 4.527 0.000 0.000 0.295 175 F C 2.070 177.938 175.800 0.113 0.000 1.100 175 F CA 1.512 59.663 58.000 0.252 0.000 1.260 175 F CB -0.529 38.516 39.000 0.075 0.000 1.009 175 F HN -0.122 nan 8.300 nan 0.000 0.476 176 E N -0.153 120.189 120.200 0.238 0.000 2.038 176 E HA -0.212 4.138 4.350 0.000 0.000 0.195 176 E C 2.235 178.815 176.600 -0.032 0.000 1.000 176 E CA 1.840 58.272 56.400 0.052 0.000 0.803 176 E CB -0.509 29.255 29.700 0.107 0.000 0.750 176 E HN 0.254 nan 8.360 nan 0.000 0.448 177 V N 1.360 121.295 119.914 0.035 0.000 2.453 177 V HA -0.319 3.801 4.120 0.000 0.000 0.252 177 V C 2.212 178.274 176.094 -0.054 0.000 1.068 177 V CA 1.827 64.130 62.300 0.004 0.000 1.070 177 V CB -0.815 31.026 31.823 0.030 0.000 0.664 177 V HN 0.343 nan 8.190 nan 0.000 0.461 178 A N -0.986 121.766 122.820 -0.113 0.000 1.854 178 A HA -0.183 4.137 4.320 0.000 0.000 0.214 178 A C 2.224 179.649 177.584 -0.265 0.000 1.192 178 A CA 1.367 53.291 52.037 -0.188 0.000 0.611 178 A CB -0.464 18.384 19.000 -0.253 0.000 0.832 178 A HN 0.465 nan 8.150 nan 0.000 0.442 179 Q N -0.148 119.405 119.800 -0.411 0.000 2.050 179 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 179 Q C 2.192 178.088 176.000 -0.174 0.000 0.980 179 Q CA 1.333 56.928 55.803 -0.346 0.000 0.840 179 Q CB -0.647 27.844 28.738 -0.412 0.000 0.898 179 Q HN 0.694 nan 8.270 nan 0.000 0.424 180 L N -0.216 120.937 121.223 -0.116 0.000 2.079 180 L HA -0.185 4.155 4.340 0.000 0.000 0.210 180 L C 2.239 179.081 176.870 -0.046 0.000 1.081 180 L CA 1.291 56.098 54.840 -0.055 0.000 0.752 180 L CB -0.722 41.324 42.059 -0.021 0.000 0.896 180 L HN 0.313 nan 8.230 nan 0.000 0.433 181 G N -0.920 107.843 108.800 -0.062 0.000 2.402 181 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 181 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 181 G C 1.576 176.371 174.900 -0.176 0.000 1.162 181 G CA 0.901 45.968 45.100 -0.055 0.000 0.777 181 G HN 0.514 nan 8.290 nan 0.000 0.539 182 S N -0.944 114.647 115.700 -0.182 0.000 2.556 182 S HA 0.445 4.915 4.470 0.000 0.000 0.216 182 S C 0.437 174.949 174.600 -0.147 0.000 0.970 182 S CA -0.364 57.711 58.200 -0.208 0.000 0.912 182 S CB 0.187 63.284 63.200 -0.172 0.000 0.790 182 S HN 0.111 nan 8.310 nan 0.000 0.504 183 L N 2.314 123.471 121.223 -0.109 0.000 2.343 183 L HA 0.606 4.946 4.340 0.000 0.000 0.278 183 L C -0.116 176.729 176.870 -0.041 0.000 0.996 183 L CA -0.928 53.874 54.840 -0.064 0.000 0.831 183 L CB 1.707 43.737 42.059 -0.049 0.000 1.232 183 L HN 0.231 nan 8.230 nan 0.000 0.413 184 A N 3.411 126.213 122.820 -0.031 0.000 2.513 184 A HA 0.183 4.503 4.320 0.000 0.000 0.274 184 A C -0.175 177.407 177.584 -0.002 0.000 1.115 184 A CA 0.207 52.237 52.037 -0.012 0.000 0.792 184 A CB -0.494 18.499 19.000 -0.012 0.000 1.053 184 A HN 0.718 nan 8.150 nan 0.000 0.515 185 C N 2.616 121.918 119.300 0.003 0.000 2.563 185 C HA 0.612 5.072 4.460 0.000 0.000 0.314 185 C C 0.529 175.524 174.990 0.008 0.000 1.199 185 C CA -0.536 58.485 59.018 0.005 0.000 1.564 185 C CB 1.541 29.282 27.740 0.003 0.000 2.173 185 C HN 1.009 nan 8.230 nan 0.000 0.485 186 D N 0.412 120.816 120.400 0.007 0.000 3.154 186 D HA 0.123 4.763 4.640 0.000 0.000 0.278 186 D C 0.536 176.840 176.300 0.006 0.000 1.460 186 D CA 0.827 54.831 54.000 0.007 0.000 1.114 186 D CB -0.750 40.054 40.800 0.006 0.000 1.151 186 D HN 0.631 nan 8.370 nan 0.000 0.376 187 T N 0.323 114.880 114.554 0.006 0.000 2.918 187 T HA 0.469 4.819 4.350 0.000 0.000 0.302 187 T C 1.266 175.969 174.700 0.006 0.000 1.045 187 T CA -0.053 62.050 62.100 0.006 0.000 1.114 187 T CB 1.624 70.496 68.868 0.005 0.000 0.965 187 T HN 0.152 nan 8.240 nan 0.000 0.540 188 A N 1.359 124.183 122.820 0.006 0.000 2.076 188 A HA -0.128 4.192 4.320 0.000 0.000 0.220 188 A C 1.959 179.548 177.584 0.007 0.000 1.160 188 A CA 1.863 53.904 52.037 0.007 0.000 0.653 188 A CB -0.898 18.106 19.000 0.007 0.000 0.801 188 A HN 1.002 nan 8.150 nan 0.000 0.455 189 D N -0.551 119.853 120.400 0.007 0.000 2.084 189 D HA -0.200 4.440 4.640 0.000 0.000 0.196 189 D C 1.917 178.222 176.300 0.007 0.000 0.985 189 D CA 1.554 55.558 54.000 0.007 0.000 0.826 189 D CB -0.214 40.589 40.800 0.006 0.000 0.978 189 D HN 0.571 nan 8.370 nan 0.000 0.456 190 E N -0.448 119.756 120.200 0.007 0.000 2.085 190 E HA -0.242 4.108 4.350 0.000 0.000 0.194 190 E C 1.885 178.489 176.600 0.008 0.000 0.994 190 E CA 1.169 57.574 56.400 0.007 0.000 0.801 190 E CB -0.208 29.496 29.700 0.007 0.000 0.743 190 E HN 0.366 nan 8.360 nan 0.000 0.453 191 A N 1.753 124.577 122.820 0.007 0.000 1.824 191 A HA -0.189 4.131 4.320 0.000 0.000 0.215 191 A C 1.928 179.518 177.584 0.010 0.000 1.209 191 A CA 1.756 53.797 52.037 0.007 0.000 0.614 191 A CB -0.524 18.480 19.000 0.007 0.000 0.852 191 A HN 0.141 nan 8.150 nan 0.000 0.447 192 K N -0.399 120.007 120.400 0.010 0.000 2.444 192 K HA -0.147 4.173 4.320 0.000 0.000 0.200 192 K C 1.703 178.310 176.600 0.012 0.000 1.045 192 K CA 1.535 57.830 56.287 0.012 0.000 0.934 192 K CB -0.615 31.892 32.500 0.010 0.000 0.756 192 K HN 0.511 nan 8.250 nan 0.000 0.477 193 T N 0.984 115.545 114.554 0.011 0.000 2.983 193 T HA 0.130 4.480 4.350 0.000 0.000 0.250 193 T C 1.607 176.315 174.700 0.014 0.000 1.037 193 T CA 0.264 62.370 62.100 0.011 0.000 1.142 193 T CB 0.212 69.085 68.868 0.009 0.000 0.876 193 T HN 0.092 nan 8.240 nan 0.000 0.455 194 L N 0.614 121.846 121.223 0.015 0.000 2.592 194 L HA 0.420 4.760 4.340 0.000 0.000 0.227 194 L C 0.195 177.083 176.870 0.031 0.000 1.127 194 L CA 0.568 55.420 54.840 0.020 0.000 0.884 194 L CB 0.182 42.250 42.059 0.016 0.000 1.065 194 L HN 0.230 nan 8.230 nan 0.000 0.457 195 I N 0.109 120.696 120.570 0.028 0.000 2.948 195 I HA 0.157 4.327 4.170 0.000 0.000 0.308 195 I C -1.595 174.541 176.117 0.031 0.000 1.478 195 I CA -1.082 60.243 61.300 0.042 0.000 0.843 195 I CB 1.051 39.069 38.000 0.029 0.000 2.100 195 I HN -0.182 nan 8.210 nan 0.000 0.625 196 P HA -0.228 nan 4.420 nan 0.000 0.218 196 P C 1.490 178.796 177.300 0.010 0.000 1.147 196 P CA 1.544 64.652 63.100 0.012 0.000 0.827 196 P CB 0.046 31.749 31.700 0.005 0.000 0.778 197 S N -0.060 115.648 115.700 0.013 0.000 2.407 197 S HA -0.179 4.291 4.470 0.000 0.000 0.235 197 S C 1.879 176.489 174.600 0.016 0.000 1.036 197 S CA 1.212 59.414 58.200 0.004 0.000 1.013 197 S CB -1.413 61.791 63.200 0.007 0.000 0.820 197 S HN 0.158 nan 8.310 nan 0.000 0.476 198 L N 1.204 122.441 121.223 0.023 0.000 1.893 198 L HA -0.014 4.326 4.340 0.000 0.000 0.218 198 L C 1.843 178.724 176.870 0.018 0.000 1.124 198 L CA 0.820 55.674 54.840 0.024 0.000 0.850 198 L CB -1.022 41.050 42.059 0.023 0.000 0.904 198 L HN 0.153 nan 8.230 nan 0.000 0.462 199 N N -0.918 117.792 118.700 0.015 0.000 2.277 199 N HA -0.290 4.450 4.740 0.000 0.000 0.218 199 N C 0.912 176.429 175.510 0.012 0.000 0.498 199 N CA 2.525 55.583 53.050 0.012 0.000 3.895 199 N CB -1.231 37.261 38.487 0.010 0.000 0.804 199 N HN 0.521 nan 8.380 nan 0.000 0.289 200 N N -0.224 118.484 118.700 0.014 0.000 2.193 200 N HA 0.147 4.887 4.740 0.000 0.000 0.210 200 N C 0.865 176.385 175.510 0.016 0.000 1.215 200 N CA -0.027 53.031 53.050 0.013 0.000 0.901 200 N CB 0.578 39.072 38.487 0.012 0.000 1.060 200 N HN 0.391 nan 8.380 nan 0.000 0.508 201 K N 0.844 121.256 120.400 0.020 0.000 2.148 201 K HA 0.097 4.417 4.320 0.000 0.000 0.204 201 K C 0.608 177.221 176.600 0.023 0.000 1.050 201 K CA 0.763 57.066 56.287 0.025 0.000 0.942 201 K CB 0.940 33.460 32.500 0.034 0.000 0.724 201 K HN 0.159 nan 8.250 nan 0.000 0.446 202 I N 0.755 121.337 120.570 0.020 0.000 2.571 202 I HA 0.037 4.207 4.170 0.000 0.000 0.289 202 I C -0.348 175.777 176.117 0.013 0.000 1.115 202 I CA -0.689 60.621 61.300 0.017 0.000 1.045 202 I CB 1.855 39.867 38.000 0.019 0.000 1.238 202 I HN 0.051 nan 8.210 nan 0.000 0.424 203 S N 4.554 120.260 115.700 0.011 0.000 2.563 203 S HA -0.041 4.430 4.470 0.000 0.000 0.269 203 S C 0.813 175.418 174.600 0.009 0.000 1.364 203 S CA 0.115 58.320 58.200 0.009 0.000 1.010 203 S CB 0.803 64.008 63.200 0.008 0.000 0.877 203 S HN 0.776 nan 8.310 nan 0.000 0.549 204 D N 0.519 120.923 120.400 0.007 0.000 2.117 204 D HA -0.108 4.532 4.640 0.000 0.000 0.198 204 D C 1.264 177.568 176.300 0.006 0.000 0.982 204 D CA 1.300 55.304 54.000 0.007 0.000 0.828 204 D CB -0.128 40.675 40.800 0.006 0.000 0.967 204 D HN 0.629 nan 8.370 nan 0.000 0.464 205 D N 0.361 120.764 120.400 0.005 0.000 2.103 205 D HA -0.120 4.520 4.640 0.000 0.000 0.199 205 D C 1.977 178.279 176.300 0.004 0.000 0.978 205 D CA 0.596 54.599 54.000 0.004 0.000 0.829 205 D CB -0.028 40.774 40.800 0.003 0.000 0.981 205 D HN 0.100 nan 8.370 nan 0.000 0.464 206 E N 0.859 121.062 120.200 0.005 0.000 2.058 206 E HA -0.151 4.199 4.350 0.000 0.000 0.194 206 E C 2.221 178.825 176.600 0.007 0.000 0.997 206 E CA 0.397 56.801 56.400 0.006 0.000 0.801 206 E CB -0.398 29.306 29.700 0.007 0.000 0.746 206 E HN 0.231 nan 8.360 nan 0.000 0.450 207 L N 1.320 122.548 121.223 0.008 0.000 2.083 207 L HA -0.098 4.242 4.340 0.000 0.000 0.209 207 L C 2.145 179.020 176.870 0.008 0.000 1.083 207 L CA 2.155 57.001 54.840 0.010 0.000 0.752 207 L CB -0.551 41.515 42.059 0.011 0.000 0.899 207 L HN 0.096 nan 8.230 nan 0.000 0.433 208 E N -0.744 119.460 120.200 0.007 0.000 2.208 208 E HA -0.187 4.163 4.350 0.000 0.000 0.193 208 E C 2.189 178.791 176.600 0.004 0.000 0.988 208 E CA 0.534 56.937 56.400 0.006 0.000 0.828 208 E CB 0.057 29.760 29.700 0.005 0.000 0.763 208 E HN 0.532 nan 8.360 nan 0.000 0.478 209 R N 0.274 120.776 120.500 0.003 0.000 2.075 209 R HA -0.097 4.243 4.340 0.000 0.000 0.230 209 R C 2.506 178.807 176.300 0.001 0.000 1.140 209 R CA 1.674 57.774 56.100 0.001 0.000 0.928 209 R CB -0.486 29.814 30.300 0.000 0.000 0.834 209 R HN 0.234 nan 8.270 nan 0.000 0.429 210 I N 1.282 121.854 120.570 0.003 0.000 2.300 210 I HA -0.338 3.832 4.170 0.000 0.000 0.252 210 I C 2.313 178.435 176.117 0.009 0.000 1.119 210 I CA 1.306 62.609 61.300 0.005 0.000 1.384 210 I CB -0.329 37.676 38.000 0.009 0.000 1.062 210 I HN 0.197 nan 8.210 nan 0.000 0.426 211 L N 0.441 121.670 121.223 0.010 0.000 2.083 211 L HA -0.229 4.112 4.340 0.000 0.000 0.209 211 L C 2.569 179.447 176.870 0.012 0.000 1.083 211 L CA 1.617 56.466 54.840 0.015 0.000 0.752 211 L CB -0.395 41.670 42.059 0.011 0.000 0.899 211 L HN 0.181 nan 8.230 nan 0.000 0.433 212 K N -0.768 119.634 120.400 0.004 0.000 2.002 212 K HA -0.180 4.140 4.320 0.000 0.000 0.209 212 K C 2.092 178.687 176.600 -0.009 0.000 1.048 212 K CA 1.126 57.412 56.287 -0.002 0.000 0.930 212 K CB -0.260 32.237 32.500 -0.005 0.000 0.714 212 K HN 0.124 nan 8.250 nan 0.000 0.438 213 E N 1.131 121.322 120.200 -0.014 0.000 2.097 213 E HA -0.188 4.162 4.350 0.000 0.000 0.196 213 E C 1.948 178.522 176.600 -0.042 0.000 1.000 213 E CA 0.820 57.202 56.400 -0.031 0.000 0.804 213 E CB -0.151 29.531 29.700 -0.029 0.000 0.740 213 E HN 0.163 nan 8.360 nan 0.000 0.454 214 L N 1.271 122.487 121.223 -0.011 0.000 2.131 214 L HA -0.134 4.206 4.340 0.000 0.000 0.210 214 L C 2.050 178.937 176.870 0.029 0.000 1.092 214 L CA 1.790 56.643 54.840 0.021 0.000 0.759 214 L CB -0.996 41.115 42.059 0.086 0.000 0.903 214 L HN 0.044 nan 8.230 nan 0.000 0.435 215 S N -0.092 115.618 115.700 0.017 0.000 2.481 215 S HA -0.055 4.415 4.470 0.000 0.000 0.231 215 S C 1.422 176.014 174.600 -0.014 0.000 0.996 215 S CA 0.727 58.937 58.200 0.018 0.000 0.942 215 S CB -0.244 62.962 63.200 0.010 0.000 0.768 215 S HN 0.537 nan 8.310 nan 0.000 0.520 216 N N 2.372 121.043 118.700 -0.049 0.000 2.319 216 N HA 0.205 4.945 4.740 0.000 0.000 0.189 216 N C 1.674 177.106 175.510 -0.131 0.000 1.042 216 N CA 0.577 53.585 53.050 -0.070 0.000 0.879 216 N CB -0.896 37.554 38.487 -0.063 0.000 1.052 216 N HN 0.255 nan 8.380 nan 0.000 0.446 217 L N 1.467 122.570 121.223 -0.200 0.000 2.270 217 L HA -0.124 4.216 4.340 0.000 0.000 0.217 217 L C 0.937 177.506 176.870 -0.502 0.000 1.107 217 L CA 0.707 55.342 54.840 -0.341 0.000 0.772 217 L CB -0.745 41.061 42.059 -0.422 0.000 0.902 217 L HN 0.337 nan 8.230 nan 0.000 0.439 218 E N 1.593 121.584 120.200 -0.350 0.000 2.395 218 E HA -0.078 4.272 4.350 0.000 0.000 0.237 218 E C 0.092 176.660 176.600 -0.052 0.000 1.254 218 E CA -0.301 56.047 56.400 -0.088 0.000 0.965 218 E CB -0.027 29.722 29.700 0.082 0.000 1.068 218 E HN 0.116 nan 8.360 nan 0.000 0.471 219 T N 3.086 117.598 114.554 -0.070 0.000 2.898 219 T HA -0.052 4.298 4.350 0.000 0.000 0.331 219 T C 0.488 175.183 174.700 -0.009 0.000 1.085 219 T CA 0.112 62.197 62.100 -0.024 0.000 1.129 219 T CB 0.381 69.264 68.868 0.025 0.000 1.054 219 T HN 0.440 nan 8.240 nan 0.000 0.540 220 L N 1.802 123.021 121.223 -0.007 0.000 2.569 220 L HA 0.611 4.951 4.340 0.000 0.000 0.247 220 L C -0.736 176.164 176.870 0.049 0.000 1.135 220 L CA -0.627 54.221 54.840 0.013 0.000 0.812 220 L CB 0.688 42.767 42.059 0.033 0.000 1.431 220 L HN 0.500 nan 8.230 nan 0.000 0.499 221 Y N 0.000 120.302 120.300 0.003 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 221 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758