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 2vum_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.004 0.000 1.055 4 S CA 0.000 58.202 58.200 0.003 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 T N -0.271 114.284 114.554 0.002 0.000 3.662 5 T HA 0.657 5.007 4.350 0.000 0.000 0.238 5 T C -0.242 174.455 174.700 -0.005 0.000 0.611 5 T CA 0.825 62.926 62.100 0.002 0.000 0.944 5 T CB -1.807 67.065 68.868 0.007 0.000 1.372 5 T HN 2.237 nan 8.240 nan 0.000 0.486 6 S N 1.230 116.924 115.700 -0.010 0.000 2.608 6 S HA 1.061 5.531 4.470 0.000 0.000 0.291 6 S C 0.865 175.449 174.600 -0.027 0.000 1.146 6 S CA 0.330 58.517 58.200 -0.021 0.000 1.043 6 S CB 0.594 63.781 63.200 -0.021 0.000 1.037 6 S HN 1.984 nan 8.310 nan 0.000 0.520 7 T N -0.953 113.573 114.554 -0.046 0.000 2.771 7 T HA 0.564 4.914 4.350 0.000 0.000 0.290 7 T C 0.797 175.469 174.700 -0.047 0.000 1.005 7 T CA 0.230 62.296 62.100 -0.057 0.000 0.944 7 T CB -0.389 68.415 68.868 -0.107 0.000 1.147 7 T HN 1.575 nan 8.240 nan 0.000 0.534 8 F N 0.020 119.943 119.950 -0.044 0.000 2.697 8 F HA 0.565 5.092 4.527 0.000 0.000 0.297 8 F C 1.329 177.104 175.800 -0.042 0.000 1.203 8 F CA 0.472 58.453 58.000 -0.032 0.000 1.421 8 F CB -1.607 37.386 39.000 -0.012 0.000 1.033 8 F HN 0.986 nan 8.300 nan 0.000 0.512 9 Q N 0.803 120.570 119.800 -0.055 0.000 2.943 9 Q HA 0.551 4.891 4.340 0.000 0.000 0.327 9 Q C 0.141 176.113 176.000 -0.047 0.000 0.937 9 Q CA 0.030 55.799 55.803 -0.056 0.000 0.914 9 Q CB -0.544 28.147 28.738 -0.079 0.000 1.339 9 Q HN 1.130 nan 8.270 nan 0.000 0.417 10 T N 0.990 115.522 114.554 -0.036 0.000 3.182 10 T HA 0.573 4.923 4.350 0.000 0.000 0.274 10 T C 0.660 175.344 174.700 -0.027 0.000 0.997 10 T CA 0.447 62.529 62.100 -0.030 0.000 1.082 10 T CB -0.615 68.237 68.868 -0.026 0.000 1.005 10 T HN 1.018 nan 8.240 nan 0.000 0.688 11 R N 1.136 121.619 120.500 -0.028 0.000 2.532 11 R HA 0.873 5.213 4.340 0.000 0.000 0.272 11 R C 0.414 176.702 176.300 -0.020 0.000 1.032 11 R CA -0.103 55.983 56.100 -0.024 0.000 1.089 11 R CB -0.252 30.032 30.300 -0.026 0.000 1.098 11 R HN 1.085 nan 8.270 nan 0.000 0.526 12 R N 0.952 121.442 120.500 -0.017 0.000 2.825 12 R HA 0.536 4.876 4.340 0.000 0.000 0.261 12 R C 0.889 177.181 176.300 -0.013 0.000 1.341 12 R CA 0.055 56.146 56.100 -0.015 0.000 1.353 12 R CB -0.924 29.368 30.300 -0.013 0.000 1.191 12 R HN 1.353 nan 8.270 nan 0.000 0.590 13 R N 1.077 121.569 120.500 -0.014 0.000 3.097 13 R HA 0.358 4.698 4.340 0.000 0.000 0.212 13 R C 0.835 177.128 176.300 -0.010 0.000 1.651 13 R CA 0.441 56.533 56.100 -0.012 0.000 1.134 13 R CB -1.439 28.854 30.300 -0.013 0.000 1.241 13 R HN 1.165 nan 8.270 nan 0.000 0.640 14 R N 1.312 121.807 120.500 -0.010 0.000 2.351 14 R HA 0.620 4.960 4.340 0.000 0.000 0.321 14 R C 2.050 178.345 176.300 -0.007 0.000 1.182 14 R CA 0.955 57.050 56.100 -0.008 0.000 1.011 14 R CB -1.458 28.838 30.300 -0.008 0.000 1.048 14 R HN 2.287 nan 8.270 nan 0.000 0.490 15 L N 0.640 121.858 121.223 -0.007 0.000 3.437 15 L HA -0.341 3.999 4.340 0.000 0.000 0.069 15 L C 2.177 179.043 176.870 -0.006 0.000 4.438 15 L CA 3.968 58.804 54.840 -0.006 0.000 0.479 15 L CB -2.419 39.637 42.059 -0.006 0.000 3.549 15 L HN 1.769 nan 8.230 nan 0.000 0.729 16 K N 1.361 121.757 120.400 -0.006 0.000 2.979 16 K HA 0.593 4.913 4.320 0.000 0.000 0.250 16 K C 0.711 177.307 176.600 -0.007 0.000 1.038 16 K CA 1.537 57.821 56.287 -0.006 0.000 1.121 16 K CB -2.004 30.493 32.500 -0.006 0.000 1.173 16 K HN 2.517 nan 8.250 nan 0.000 0.271 17 K N 0.480 120.876 120.400 -0.007 0.000 2.231 17 K HA 0.650 4.970 4.320 0.000 0.000 0.275 17 K C 0.197 176.793 176.600 -0.007 0.000 1.105 17 K CA 0.245 56.528 56.287 -0.007 0.000 0.931 17 K CB -0.091 32.404 32.500 -0.008 0.000 1.296 17 K HN 1.603 nan 8.250 nan 0.000 0.446 18 V N -0.236 119.674 119.914 -0.007 0.000 5.399 18 V HA 0.599 4.719 4.120 0.000 0.000 0.566 18 V C -0.269 175.821 176.094 -0.006 0.000 1.686 18 V CA 0.352 62.649 62.300 -0.006 0.000 2.951 18 V CB 0.018 31.837 31.823 -0.005 0.000 0.345 18 V HN 0.981 nan 8.190 nan 0.000 0.526 19 E N -0.100 120.096 120.200 -0.007 0.000 4.090 19 E HA 0.660 5.010 4.350 0.000 0.000 0.235 19 E C -0.351 176.244 176.600 -0.008 0.000 1.187 19 E CA 0.820 57.216 56.400 -0.008 0.000 1.308 19 E CB 0.664 30.359 29.700 -0.008 0.000 1.222 19 E HN 2.074 nan 8.360 nan 0.000 0.414 20 E N 0.232 120.427 120.200 -0.007 0.000 2.546 20 E HA 0.604 4.954 4.350 0.000 0.000 0.227 20 E C 0.364 176.960 176.600 -0.007 0.000 1.009 20 E CA 0.044 56.440 56.400 -0.006 0.000 0.813 20 E CB -0.297 29.400 29.700 -0.004 0.000 1.269 20 E HN 1.124 nan 8.360 nan 0.000 0.432 21 E N 0.232 120.427 120.200 -0.009 0.000 2.504 21 E HA 0.429 4.779 4.350 0.000 0.000 0.266 21 E C 0.746 177.339 176.600 -0.012 0.000 1.239 21 E CA 0.300 56.694 56.400 -0.010 0.000 1.064 21 E CB -0.281 29.412 29.700 -0.011 0.000 0.996 21 E HN 1.392 nan 8.360 nan 0.000 0.479 22 E N 1.326 121.518 120.200 -0.013 0.000 2.425 22 E HA 0.230 4.580 4.350 0.000 0.000 0.258 22 E C -0.060 176.525 176.600 -0.025 0.000 1.151 22 E CA 0.119 56.509 56.400 -0.017 0.000 0.958 22 E CB 0.169 29.860 29.700 -0.015 0.000 0.968 22 E HN 0.556 nan 8.360 nan 0.000 0.451 23 N N 0.122 118.803 118.700 -0.032 0.000 2.425 23 N HA 0.586 5.326 4.740 0.000 0.000 0.268 23 N C -0.868 174.607 175.510 -0.059 0.000 0.991 23 N CA 0.183 53.202 53.050 -0.052 0.000 0.931 23 N CB 1.634 40.086 38.487 -0.059 0.000 1.130 23 N HN 0.808 nan 8.380 nan 0.000 0.493 24 A N 0.769 123.548 122.820 -0.068 0.000 2.566 24 A HA 0.720 5.040 4.320 0.000 0.000 0.292 24 A C -0.056 177.482 177.584 -0.077 0.000 1.112 24 A CA -0.671 51.332 52.037 -0.056 0.000 0.707 24 A CB 0.992 19.976 19.000 -0.028 0.000 1.302 24 A HN 0.531 nan 8.150 nan 0.000 0.409 25 A N 0.295 123.093 122.820 -0.036 0.000 2.324 25 A HA 0.376 4.696 4.320 0.000 0.000 0.240 25 A C 0.754 178.356 177.584 0.031 0.000 1.347 25 A CA 1.045 53.084 52.037 0.004 0.000 1.036 25 A CB -1.132 17.928 19.000 0.100 0.000 0.917 25 A HN 0.719 nan 8.150 nan 0.000 0.519 26 T N -0.056 114.496 114.554 -0.003 0.000 3.188 26 T HA 0.274 4.624 4.350 0.000 0.000 0.250 26 T C 0.663 175.366 174.700 0.006 0.000 1.077 26 T CA -0.040 62.066 62.100 0.012 0.000 0.967 26 T CB -0.652 68.214 68.868 -0.002 0.000 1.006 26 T HN 0.516 nan 8.240 nan 0.000 0.552 27 L N 0.582 121.798 121.223 -0.011 0.000 4.089 27 L HA -0.179 4.161 4.340 0.000 0.000 0.408 27 L C 0.409 177.238 176.870 -0.067 0.000 1.184 27 L CA 0.487 55.311 54.840 -0.026 0.000 0.947 27 L CB -1.125 40.965 42.059 0.051 0.000 2.066 27 L HN 0.370 nan 8.230 nan 0.000 0.851 28 Q N 0.944 120.697 119.800 -0.079 0.000 2.788 28 Q HA 0.409 4.749 4.340 0.000 0.000 0.278 28 Q C -0.100 175.853 176.000 -0.078 0.000 1.126 28 Q CA -0.332 55.433 55.803 -0.064 0.000 1.017 28 Q CB 0.625 29.337 28.738 -0.044 0.000 1.219 28 Q HN 0.425 nan 8.270 nan 0.000 0.503 29 L N -0.302 120.868 121.223 -0.089 0.000 2.472 29 L HA 0.287 4.627 4.340 0.000 0.000 0.260 29 L C 1.332 178.222 176.870 0.033 0.000 1.209 29 L CA -0.260 54.534 54.840 -0.077 0.000 0.817 29 L CB 0.141 42.146 42.059 -0.089 0.000 1.106 29 L HN 0.345 nan 8.230 nan 0.000 0.479 30 G N 0.021 108.886 108.800 0.107 0.000 2.707 30 G HA2 -0.086 3.874 3.960 0.000 0.000 0.231 30 G HA3 -0.086 3.874 3.960 0.000 0.000 0.231 30 G C 0.463 175.429 174.900 0.110 0.000 1.246 30 G CA -0.291 44.896 45.100 0.144 0.000 0.852 30 G HN 0.836 nan 8.290 nan 0.000 0.584 31 Q N -0.266 119.552 119.800 0.031 0.000 2.439 31 Q HA -0.091 4.249 4.340 0.000 0.000 0.211 31 Q C 1.826 177.778 176.000 -0.081 0.000 0.978 31 Q CA 1.148 56.941 55.803 -0.017 0.000 0.897 31 Q CB 0.138 28.859 28.738 -0.028 0.000 0.956 31 Q HN 0.686 nan 8.270 nan 0.000 0.483 32 E N -0.229 119.881 120.200 -0.151 0.000 2.502 32 E HA -0.024 4.326 4.350 0.000 0.000 0.194 32 E C -0.573 175.526 176.600 -0.834 0.000 1.062 32 E CA 0.392 56.513 56.400 -0.466 0.000 0.867 32 E CB 0.330 29.686 29.700 -0.572 0.000 0.888 32 E HN 0.225 nan 8.360 nan 0.000 0.510 33 F N 0.611 120.543 119.950 -0.030 0.000 2.623 33 F HA 0.309 4.836 4.527 -0.000 0.000 0.361 33 F C -0.277 175.502 175.800 -0.035 0.000 1.469 33 F CA -0.776 57.206 58.000 -0.029 0.000 1.126 33 F CB 0.369 39.345 39.000 -0.040 0.000 1.221 33 F HN -0.244 nan 8.300 nan 0.000 0.536 34 Q N 0.293 120.120 119.800 0.046 0.000 2.306 34 Q HA 0.254 4.594 4.340 0.000 0.000 0.241 34 Q C 0.908 176.925 176.000 0.029 0.000 0.948 34 Q CA -0.829 54.987 55.803 0.022 0.000 0.886 34 Q CB 1.516 30.247 28.738 -0.012 0.000 1.227 34 Q HN 0.270 nan 8.270 nan 0.000 0.457 35 L N 1.066 122.296 121.223 0.012 0.000 2.357 35 L HA -0.197 4.143 4.340 0.000 0.000 0.220 35 L C 0.385 177.271 176.870 0.026 0.000 1.123 35 L CA 1.817 56.671 54.840 0.023 0.000 0.782 35 L CB -0.564 41.484 42.059 -0.019 0.000 0.910 35 L HN 0.491 nan 8.230 nan 0.000 0.442 36 K N 0.495 120.901 120.400 0.010 0.000 2.530 36 K HA 0.263 4.583 4.320 0.000 0.000 0.230 36 K C -0.169 176.428 176.600 -0.004 0.000 1.002 36 K CA -0.222 56.069 56.287 0.006 0.000 1.014 36 K CB 0.929 33.428 32.500 -0.001 0.000 1.286 36 K HN 0.233 nan 8.250 nan 0.000 0.480 37 Q N 2.245 122.044 119.800 -0.001 0.000 2.195 37 Q HA 0.546 4.886 4.340 0.000 0.000 0.250 37 Q C -0.529 175.465 176.000 -0.011 0.000 0.988 37 Q CA -0.871 54.920 55.803 -0.021 0.000 0.911 37 Q CB 1.412 30.133 28.738 -0.028 0.000 1.258 37 Q HN 0.348 nan 8.270 nan 0.000 0.475 38 I N 2.078 122.638 120.570 -0.017 0.000 2.378 38 I HA 0.239 4.409 4.170 0.000 0.000 0.291 38 I C -0.299 175.827 176.117 0.015 0.000 0.992 38 I CA -0.963 60.336 61.300 -0.002 0.000 1.154 38 I CB 1.487 39.481 38.000 -0.009 0.000 1.315 38 I HN 0.728 nan 8.210 nan 0.000 0.448 39 N N 4.335 123.055 118.700 0.032 0.000 2.441 39 N HA -0.132 4.608 4.740 0.000 0.000 0.251 39 N C 1.470 177.048 175.510 0.114 0.000 1.242 39 N CA 0.294 53.383 53.050 0.066 0.000 0.898 39 N CB 0.549 39.074 38.487 0.064 0.000 1.100 39 N HN 0.570 nan 8.380 nan 0.000 0.443 40 H N 2.430 121.497 119.070 -0.005 0.000 2.422 40 H HA -0.109 4.447 4.556 0.000 0.000 0.298 40 H C 0.393 175.718 175.328 -0.004 0.000 1.098 40 H CA 1.871 57.915 56.048 -0.005 0.000 1.315 40 H CB 0.118 29.879 29.762 -0.002 0.000 1.382 40 H HN 0.729 nan 8.280 nan 0.000 0.523 41 Q N 0.216 120.206 119.800 0.317 0.000 2.444 41 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 41 Q C 0.461 176.466 176.000 0.009 0.000 0.948 41 Q CA 0.355 56.209 55.803 0.085 0.000 0.946 41 Q CB 0.430 29.279 28.738 0.186 0.000 1.027 41 Q HN 0.736 nan 8.270 nan 0.000 0.513 42 G N 1.694 110.501 108.800 0.013 0.000 2.452 42 G HA2 -0.221 3.739 3.960 0.000 0.000 0.275 42 G HA3 -0.221 3.739 3.960 0.000 0.000 0.275 42 G C -0.582 174.326 174.900 0.014 0.000 1.131 42 G CA -0.070 45.029 45.100 -0.001 0.000 1.031 42 G HN 0.305 nan 8.290 nan 0.000 0.511 43 E N -0.638 119.578 120.200 0.026 0.000 2.433 43 E HA 0.488 4.838 4.350 0.000 0.000 0.273 43 E C -0.495 176.117 176.600 0.020 0.000 0.950 43 E CA -1.030 55.384 56.400 0.024 0.000 0.796 43 E CB 1.730 31.450 29.700 0.033 0.000 1.330 43 E HN 0.358 nan 8.360 nan 0.000 0.455 44 E N 1.226 121.436 120.200 0.016 0.000 2.216 44 E HA 0.327 4.677 4.350 0.000 0.000 0.279 44 E C -0.894 175.716 176.600 0.018 0.000 0.997 44 E CA -0.230 56.178 56.400 0.014 0.000 0.817 44 E CB 1.795 31.501 29.700 0.011 0.000 1.096 44 E HN 0.288 nan 8.360 nan 0.000 0.393 45 E N 2.057 122.268 120.200 0.019 0.000 2.321 45 E HA 0.096 4.446 4.350 0.000 0.000 0.278 45 E C -1.294 175.322 176.600 0.027 0.000 0.902 45 E CA -0.513 55.901 56.400 0.022 0.000 0.758 45 E CB 1.783 31.497 29.700 0.023 0.000 1.213 45 E HN 0.424 nan 8.360 nan 0.000 0.426 46 E N 3.726 123.945 120.200 0.032 0.000 2.415 46 E HA -0.010 4.340 4.350 0.000 0.000 0.262 46 E C 0.247 176.879 176.600 0.053 0.000 1.038 46 E CA -0.491 55.936 56.400 0.044 0.000 0.921 46 E CB 0.613 30.341 29.700 0.047 0.000 0.950 46 E HN 0.386 nan 8.360 nan 0.000 0.438 47 L N 3.335 124.599 121.223 0.069 0.000 2.424 47 L HA -0.078 4.262 4.340 0.000 0.000 0.274 47 L C 0.223 177.146 176.870 0.088 0.000 1.284 47 L CA 0.904 55.799 54.840 0.092 0.000 0.819 47 L CB 0.149 42.282 42.059 0.124 0.000 1.081 47 L HN 0.603 nan 8.230 nan 0.000 0.577 48 I N 2.054 122.687 120.570 0.106 0.000 2.537 48 I HA 0.216 4.386 4.170 0.000 0.000 0.276 48 I C 0.298 176.469 176.117 0.090 0.000 1.063 48 I CA -0.631 60.719 61.300 0.084 0.000 1.144 48 I CB 0.593 38.634 38.000 0.069 0.000 1.252 48 I HN 0.547 nan 8.210 nan 0.000 0.480 49 A N 7.063 129.932 122.820 0.082 0.000 2.488 49 A HA 0.468 4.788 4.320 0.000 0.000 0.249 49 A C -0.118 177.493 177.584 0.044 0.000 1.083 49 A CA 0.160 52.243 52.037 0.076 0.000 0.768 49 A CB 0.439 19.477 19.000 0.063 0.000 1.017 49 A HN 0.604 nan 8.150 nan 0.000 0.496 50 L N 3.935 125.184 121.223 0.042 0.000 2.481 50 L HA 0.186 4.526 4.340 0.000 0.000 0.255 50 L C -0.302 176.582 176.870 0.024 0.000 1.192 50 L CA -0.479 54.378 54.840 0.029 0.000 0.924 50 L CB 0.448 42.530 42.059 0.039 0.000 1.179 50 L HN 1.040 nan 8.230 nan 0.000 0.491 51 N N 2.152 120.855 118.700 0.005 0.000 2.381 51 N HA 0.151 4.891 4.740 0.000 0.000 0.241 51 N C 0.406 175.948 175.510 0.054 0.000 1.279 51 N CA -0.313 52.745 53.050 0.013 0.000 0.896 51 N CB 0.659 39.145 38.487 -0.001 0.000 1.118 51 N HN 0.329 nan 8.380 nan 0.000 0.438 52 L N -0.070 121.206 121.223 0.089 0.000 2.428 52 L HA -0.175 4.165 4.340 0.000 0.000 0.266 52 L C 1.657 178.613 176.870 0.142 0.000 1.269 52 L CA 0.982 55.902 54.840 0.134 0.000 0.821 52 L CB -0.277 41.871 42.059 0.149 0.000 1.095 52 L HN 1.102 nan 8.230 nan 0.000 0.559 53 S N -1.895 113.903 115.700 0.162 0.000 1.973 53 S HA -0.475 3.995 4.470 0.000 0.000 0.209 53 S C 1.514 176.184 174.600 0.116 0.000 1.058 53 S CA 1.749 60.058 58.200 0.182 0.000 1.736 53 S CB -1.336 62.059 63.200 0.325 0.000 2.402 53 S HN 0.892 nan 8.310 nan 0.000 0.569 54 E N 2.459 122.699 120.200 0.066 0.000 2.153 54 E HA -0.042 4.308 4.350 0.000 0.000 0.194 54 E C 2.252 178.870 176.600 0.031 0.000 0.988 54 E CA 1.201 57.604 56.400 0.006 0.000 0.811 54 E CB -0.570 29.108 29.700 -0.037 0.000 0.746 54 E HN 0.881 nan 8.360 nan 0.000 0.466 55 A N 1.521 124.375 122.820 0.056 0.000 1.872 55 A HA -0.130 4.190 4.320 0.000 0.000 0.214 55 A C 2.199 179.822 177.584 0.065 0.000 1.187 55 A CA 1.213 53.286 52.037 0.059 0.000 0.614 55 A CB -0.520 18.526 19.000 0.076 0.000 0.826 55 A HN 0.199 nan 8.150 nan 0.000 0.442 56 R N -0.318 120.234 120.500 0.087 0.000 2.211 56 R HA -0.127 4.213 4.340 0.000 0.000 0.240 56 R C 1.604 177.941 176.300 0.062 0.000 1.144 56 R CA 1.426 57.578 56.100 0.087 0.000 0.992 56 R CB -0.329 30.038 30.300 0.111 0.000 0.869 56 R HN 0.580 nan 8.270 nan 0.000 0.462 57 L N -0.857 120.397 121.223 0.051 0.000 2.130 57 L HA -0.054 4.286 4.340 0.000 0.000 0.200 57 L C 2.363 179.247 176.870 0.023 0.000 1.075 57 L CA 0.393 55.253 54.840 0.034 0.000 0.768 57 L CB -0.463 41.611 42.059 0.025 0.000 0.933 57 L HN -0.024 nan 8.230 nan 0.000 0.451 58 V N 0.862 120.788 119.914 0.021 0.000 2.317 58 V HA -0.340 3.780 4.120 0.000 0.000 0.251 58 V C 2.359 178.461 176.094 0.014 0.000 1.065 58 V CA 2.030 64.338 62.300 0.014 0.000 1.049 58 V CB -0.607 31.226 31.823 0.016 0.000 0.651 58 V HN 0.309 nan 8.190 nan 0.000 0.450 59 I N -0.138 120.445 120.570 0.022 0.000 2.072 59 I HA -0.280 3.890 4.170 0.000 0.000 0.235 59 I C 2.615 178.738 176.117 0.011 0.000 1.058 59 I CA 2.179 63.489 61.300 0.018 0.000 1.320 59 I CB -0.624 37.394 38.000 0.030 0.000 1.047 59 I HN 0.227 nan 8.210 nan 0.000 0.397 60 K N 0.973 121.384 120.400 0.017 0.000 2.127 60 K HA -0.279 4.041 4.320 0.000 0.000 0.208 60 K C 2.071 178.673 176.600 0.003 0.000 1.047 60 K CA 1.880 58.174 56.287 0.011 0.000 0.927 60 K CB -0.088 32.423 32.500 0.018 0.000 0.716 60 K HN 0.318 nan 8.250 nan 0.000 0.450 61 E N -0.673 119.530 120.200 0.005 0.000 2.072 61 E HA -0.160 4.190 4.350 0.000 0.000 0.191 61 E C 1.828 178.425 176.600 -0.004 0.000 0.985 61 E CA 0.963 57.364 56.400 0.002 0.000 0.801 61 E CB -0.049 29.653 29.700 0.003 0.000 0.750 61 E HN 0.463 nan 8.360 nan 0.000 0.452 62 A N 0.963 123.779 122.820 -0.007 0.000 1.897 62 A HA -0.102 4.218 4.320 0.000 0.000 0.215 62 A C 2.042 179.608 177.584 -0.030 0.000 1.181 62 A CA 0.636 52.665 52.037 -0.014 0.000 0.620 62 A CB -0.361 18.632 19.000 -0.012 0.000 0.821 62 A HN 0.214 nan 8.150 nan 0.000 0.443 63 L N -0.142 121.061 121.223 -0.034 0.000 2.353 63 L HA -0.109 4.231 4.340 0.000 0.000 0.220 63 L C 2.311 179.148 176.870 -0.054 0.000 1.133 63 L CA 1.213 56.019 54.840 -0.057 0.000 0.798 63 L CB -0.919 41.114 42.059 -0.043 0.000 0.922 63 L HN 0.273 nan 8.230 nan 0.000 0.445 64 V N -0.781 119.116 119.914 -0.028 0.000 2.403 64 V HA -0.122 3.998 4.120 0.000 0.000 0.239 64 V C 2.192 178.282 176.094 -0.006 0.000 1.041 64 V CA 0.888 63.178 62.300 -0.016 0.000 1.051 64 V CB -0.160 31.660 31.823 -0.005 0.000 0.704 64 V HN 0.300 nan 8.190 nan 0.000 0.472 65 E N -0.061 120.138 120.200 -0.001 0.000 2.510 65 E HA -0.193 4.157 4.350 0.000 0.000 0.202 65 E C 2.163 178.775 176.600 0.020 0.000 1.072 65 E CA 0.566 56.973 56.400 0.012 0.000 0.883 65 E CB 0.049 29.756 29.700 0.012 0.000 0.818 65 E HN 0.406 nan 8.360 nan 0.000 0.548 66 R N 0.003 120.499 120.500 -0.007 0.000 2.074 66 R HA 0.083 4.423 4.340 0.000 0.000 0.218 66 R C 2.053 178.343 176.300 -0.017 0.000 1.137 66 R CA 0.198 56.280 56.100 -0.030 0.000 0.998 66 R CB 0.019 30.243 30.300 -0.127 0.000 0.895 66 R HN -0.046 nan 8.270 nan 0.000 0.442 67 R N 1.039 121.507 120.500 -0.053 0.000 2.366 67 R HA -0.006 4.334 4.340 0.000 0.000 0.201 67 R C 1.142 177.492 176.300 0.082 0.000 1.057 67 R CA 0.485 56.587 56.100 0.004 0.000 1.086 67 R CB 0.048 30.334 30.300 -0.024 0.000 0.914 67 R HN 0.287 nan 8.270 nan 0.000 0.476 68 R N -1.339 119.211 120.500 0.083 0.000 2.072 68 R HA 0.151 4.491 4.340 0.000 0.000 0.214 68 R C 1.896 178.256 176.300 0.101 0.000 1.168 68 R CA 0.899 57.044 56.100 0.076 0.000 1.020 68 R CB -0.061 30.268 30.300 0.048 0.000 0.914 68 R HN 0.070 nan 8.270 nan 0.000 0.449 69 A N 0.083 122.977 122.820 0.123 0.000 2.206 69 A HA -0.037 4.283 4.320 0.000 0.000 0.211 69 A C 1.359 179.040 177.584 0.162 0.000 1.158 69 A CA 0.585 52.692 52.037 0.117 0.000 0.761 69 A CB -0.310 18.755 19.000 0.108 0.000 0.801 69 A HN 0.209 nan 8.150 nan 0.000 0.473 70 F N 0.185 120.138 119.950 0.006 0.000 2.748 70 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 70 F C 1.110 176.913 175.800 0.005 0.000 1.154 70 F CA 0.906 58.910 58.000 0.006 0.000 1.446 70 F CB 0.286 39.290 39.000 0.007 0.000 1.112 70 F HN 0.067 nan 8.300 nan 0.000 0.584 71 K N -0.508 119.963 120.400 0.118 0.000 3.123 71 K HA 0.275 4.595 4.320 0.000 0.000 0.209 71 K C 0.861 177.478 176.600 0.028 0.000 1.132 71 K CA -0.021 56.300 56.287 0.056 0.000 0.992 71 K CB 0.763 33.306 32.500 0.071 0.000 0.773 71 K HN 0.146 nan 8.250 nan 0.000 0.458 72 R N -0.514 119.992 120.500 0.010 0.000 2.470 72 R HA 0.022 4.362 4.340 0.000 0.000 0.210 72 R C 1.339 177.626 176.300 -0.022 0.000 0.873 72 R CA 0.468 56.569 56.100 0.002 0.000 1.015 72 R CB 0.713 31.021 30.300 0.014 0.000 1.348 72 R HN 0.072 nan 8.270 nan 0.000 0.650 73 S N 0.425 116.093 115.700 -0.053 0.000 2.622 73 S HA 0.172 4.642 4.470 0.000 0.000 0.236 73 S C 0.576 175.121 174.600 -0.092 0.000 0.956 73 S CA -0.297 57.855 58.200 -0.080 0.000 0.971 73 S CB 0.391 63.517 63.200 -0.123 0.000 0.782 73 S HN 0.148 nan 8.310 nan 0.000 0.468 74 Q N 0.225 119.987 119.800 -0.063 0.000 2.158 74 Q HA 0.349 4.689 4.340 0.000 0.000 0.306 74 Q C 0.187 176.171 176.000 -0.026 0.000 0.878 74 Q CA -0.123 55.650 55.803 -0.051 0.000 1.136 74 Q CB 0.601 29.313 28.738 -0.043 0.000 1.253 74 Q HN 0.460 nan 8.270 nan 0.000 0.441 75 K N -0.242 120.143 120.400 -0.024 0.000 2.511 75 K HA 0.199 4.519 4.320 0.000 0.000 0.209 75 K C 0.340 176.931 176.600 -0.016 0.000 1.301 75 K CA 0.295 56.573 56.287 -0.015 0.000 0.967 75 K CB 1.360 33.854 32.500 -0.010 0.000 1.109 75 K HN -0.066 nan 8.250 nan 0.000 0.561 119 R N 1.544 121.831 120.500 -0.355 0.000 3.793 119 R HA -0.338 4.002 4.340 0.000 0.000 0.464 119 R C 1.400 177.625 176.300 -0.125 0.000 0.241 119 R CA 2.255 58.188 56.100 -0.277 0.000 1.464 119 R CB -1.083 29.062 30.300 -0.258 0.000 0.954 119 R HN 0.507 nan 8.270 nan 0.000 0.583 120 E N 0.691 120.842 120.200 -0.082 0.000 2.352 120 E HA -0.263 4.087 4.350 0.000 0.000 0.203 120 E C 1.280 177.853 176.600 -0.045 0.000 1.024 120 E CA 2.005 58.377 56.400 -0.048 0.000 0.842 120 E CB -0.017 29.661 29.700 -0.037 0.000 0.753 120 E HN 0.384 nan 8.360 nan 0.000 0.508 121 K N -0.106 120.258 120.400 -0.061 0.000 2.228 121 K HA -0.102 4.218 4.320 0.000 0.000 0.202 121 K C 1.977 178.552 176.600 -0.042 0.000 1.051 121 K CA 0.999 57.257 56.287 -0.049 0.000 0.960 121 K CB 0.041 32.506 32.500 -0.058 0.000 0.743 121 K HN 0.145 nan 8.250 nan 0.000 0.458 122 E N 1.021 121.191 120.200 -0.050 0.000 2.318 122 E HA 0.004 4.354 4.350 0.000 0.000 0.193 122 E C 1.761 178.352 176.600 -0.015 0.000 0.998 122 E CA -0.006 56.374 56.400 -0.033 0.000 0.859 122 E CB 0.204 29.880 29.700 -0.041 0.000 0.812 122 E HN 0.183 nan 8.360 nan 0.000 0.492 123 L N 0.903 122.117 121.223 -0.015 0.000 2.187 123 L HA -0.203 4.137 4.340 0.000 0.000 0.213 123 L C 2.520 179.391 176.870 0.002 0.000 1.100 123 L CA 1.438 56.278 54.840 0.000 0.000 0.765 123 L CB -0.261 41.797 42.059 -0.001 0.000 0.904 123 L HN 0.277 nan 8.230 nan 0.000 0.437 124 E N -0.068 120.129 120.200 -0.005 0.000 2.079 124 E HA -0.124 4.226 4.350 0.000 0.000 0.191 124 E C 2.012 178.611 176.600 -0.003 0.000 0.961 124 E CA 0.856 57.254 56.400 -0.003 0.000 0.823 124 E CB 0.158 29.854 29.700 -0.007 0.000 0.789 124 E HN 0.405 nan 8.360 nan 0.000 0.459 125 S N 0.028 115.724 115.700 -0.007 0.000 2.641 125 S HA -0.010 4.460 4.470 0.000 0.000 0.239 125 S C 1.502 176.101 174.600 -0.002 0.000 0.972 125 S CA 0.413 58.609 58.200 -0.006 0.000 0.954 125 S CB -0.129 63.065 63.200 -0.011 0.000 0.767 125 S HN 0.346 nan 8.310 nan 0.000 0.539 126 I N -0.446 120.125 120.570 0.002 0.000 4.624 126 I HA 0.121 4.291 4.170 0.000 0.000 0.327 126 I C 0.999 177.120 176.117 0.007 0.000 1.295 126 I CA 0.143 61.446 61.300 0.006 0.000 1.267 126 I CB 0.451 38.460 38.000 0.014 0.000 1.249 126 I HN 0.105 nan 8.210 nan 0.000 0.440 127 D N 0.804 121.209 120.400 0.007 0.000 2.224 127 D HA -0.075 4.565 4.640 0.000 0.000 0.205 127 D C 2.183 178.485 176.300 0.004 0.000 0.965 127 D CA 1.025 55.030 54.000 0.008 0.000 0.852 127 D CB 0.365 41.171 40.800 0.010 0.000 0.947 127 D HN 0.060 nan 8.370 nan 0.000 0.494 128 V N 0.639 120.554 119.914 0.002 0.000 2.273 128 V HA -0.147 3.973 4.120 0.000 0.000 0.242 128 V C 2.319 178.410 176.094 -0.004 0.000 1.035 128 V CA 0.818 63.118 62.300 0.001 0.000 1.013 128 V CB -0.426 31.398 31.823 0.002 0.000 0.652 128 V HN 0.166 nan 8.190 nan 0.000 0.452 129 L N -0.411 120.808 121.223 -0.007 0.000 2.450 129 L HA -0.167 4.173 4.340 0.000 0.000 0.225 129 L C 1.851 178.703 176.870 -0.030 0.000 1.145 129 L CA 1.708 56.538 54.840 -0.017 0.000 0.801 129 L CB -0.563 41.487 42.059 -0.016 0.000 0.924 129 L HN 0.206 nan 8.230 nan 0.000 0.447 130 L N -0.831 120.381 121.223 -0.020 0.000 2.051 130 L HA -0.063 4.277 4.340 0.000 0.000 0.202 130 L C 1.343 178.198 176.870 -0.025 0.000 1.097 130 L CA 0.594 55.420 54.840 -0.024 0.000 0.762 130 L CB -0.467 41.586 42.059 -0.009 0.000 0.913 130 L HN 0.136 nan 8.230 nan 0.000 0.447 131 E N 1.018 121.213 120.200 -0.010 0.000 3.603 131 E HA -0.149 4.201 4.350 0.000 0.000 0.281 131 E C 0.313 176.914 176.600 0.001 0.000 1.407 131 E CA 0.096 56.494 56.400 -0.002 0.000 1.463 131 E CB -0.098 29.605 29.700 0.006 0.000 1.211 131 E HN 0.552 nan 8.360 nan 0.000 0.440 132 Q N -1.801 117.990 119.800 -0.016 0.000 2.340 132 Q HA -0.037 4.303 4.340 0.000 0.000 0.173 132 Q C 1.579 177.532 176.000 -0.078 0.000 0.692 132 Q CA 0.598 56.397 55.803 -0.007 0.000 0.904 132 Q CB 0.221 28.958 28.738 -0.002 0.000 1.228 132 Q HN 0.311 nan 8.270 nan 0.000 0.387 133 T N -1.034 113.423 114.554 -0.162 0.000 3.054 133 T HA 0.230 4.580 4.350 0.000 0.000 0.255 133 T C 0.599 175.160 174.700 -0.232 0.000 1.035 133 T CA 0.055 61.950 62.100 -0.342 0.000 0.941 133 T CB 0.400 69.063 68.868 -0.342 0.000 1.026 133 T HN -0.060 nan 8.240 nan 0.000 0.533 134 T N 1.172 115.656 114.554 -0.117 0.000 2.902 134 T HA 0.546 4.896 4.350 0.000 0.000 0.283 134 T C 1.577 176.255 174.700 -0.036 0.000 1.009 134 T CA -0.228 61.830 62.100 -0.069 0.000 1.051 134 T CB 1.401 70.245 68.868 -0.040 0.000 0.999 134 T HN 0.214 nan 8.240 nan 0.000 0.474 135 G N 0.600 109.388 108.800 -0.020 0.000 2.568 135 G HA2 0.046 4.006 3.960 0.000 0.000 0.220 135 G HA3 0.046 4.006 3.960 0.000 0.000 0.220 135 G C 1.402 176.307 174.900 0.008 0.000 1.104 135 G CA 0.990 46.091 45.100 0.002 0.000 0.738 135 G HN 1.367 nan 8.290 nan 0.000 0.574 136 G N 0.568 109.369 108.800 0.002 0.000 2.458 136 G HA2 -0.398 3.562 3.960 0.000 0.000 0.237 136 G HA3 -0.398 3.562 3.960 0.000 0.000 0.237 136 G C 1.147 176.051 174.900 0.008 0.000 1.113 136 G CA 0.958 46.062 45.100 0.007 0.000 0.655 136 G HN 0.948 nan 8.290 nan 0.000 0.513 137 N N 0.220 118.925 118.700 0.008 0.000 2.236 137 N HA 0.084 4.824 4.740 0.000 0.000 0.196 137 N C 0.822 176.336 175.510 0.006 0.000 1.114 137 N CA 0.077 53.133 53.050 0.008 0.000 0.859 137 N CB 0.043 38.536 38.487 0.010 0.000 0.982 137 N HN 0.264 nan 8.380 nan 0.000 0.493 138 N N 2.547 121.250 118.700 0.004 0.000 3.105 138 N HA -0.049 4.691 4.740 0.000 0.000 0.309 138 N C 0.834 176.346 175.510 0.004 0.000 1.291 138 N CA 0.140 53.191 53.050 0.002 0.000 1.153 138 N CB 0.235 38.721 38.487 -0.002 0.000 1.447 138 N HN 0.390 nan 8.380 nan 0.000 0.555 139 K N -0.402 120.001 120.400 0.006 0.000 2.144 139 K HA -0.200 4.120 4.320 0.000 0.000 0.209 139 K C 1.094 177.699 176.600 0.008 0.000 1.047 139 K CA 1.676 57.968 56.287 0.008 0.000 0.927 139 K CB -0.198 32.307 32.500 0.009 0.000 0.716 139 K HN 0.112 nan 8.250 nan 0.000 0.454 140 D N 0.440 120.841 120.400 0.002 0.000 2.170 140 D HA -0.198 4.442 4.640 0.000 0.000 0.193 140 D C 1.858 178.159 176.300 0.001 0.000 1.004 140 D CA 1.628 55.626 54.000 -0.003 0.000 0.860 140 D CB -0.201 40.594 40.800 -0.008 0.000 0.931 140 D HN 0.215 nan 8.370 nan 0.000 0.448 141 L N 1.203 122.429 121.223 0.006 0.000 2.005 141 L HA -0.148 4.192 4.340 0.000 0.000 0.207 141 L C 2.322 179.208 176.870 0.027 0.000 1.072 141 L CA 1.624 56.471 54.840 0.013 0.000 0.744 141 L CB -0.230 41.833 42.059 0.007 0.000 0.895 141 L HN -0.151 nan 8.230 nan 0.000 0.433 142 K N -0.445 119.970 120.400 0.025 0.000 2.052 142 K HA -0.260 4.060 4.320 0.000 0.000 0.215 142 K C 1.939 178.574 176.600 0.057 0.000 1.053 142 K CA 2.038 58.347 56.287 0.036 0.000 0.934 142 K CB -0.347 32.171 32.500 0.030 0.000 0.717 142 K HN 0.430 nan 8.250 nan 0.000 0.450 143 N N -0.050 118.680 118.700 0.050 0.000 2.084 143 N HA -0.112 4.628 4.740 0.000 0.000 0.190 143 N C 1.707 177.274 175.510 0.094 0.000 1.030 143 N CA 1.574 54.665 53.050 0.068 0.000 0.849 143 N CB -0.557 37.949 38.487 0.032 0.000 1.012 143 N HN 0.173 nan 8.380 nan 0.000 0.423 144 T N 1.190 115.774 114.554 0.051 0.000 3.051 144 T HA 0.029 4.379 4.350 0.000 0.000 0.269 144 T C 1.675 176.458 174.700 0.137 0.000 1.127 144 T CA 0.668 62.803 62.100 0.058 0.000 1.107 144 T CB 0.087 68.960 68.868 0.009 0.000 0.898 144 T HN 0.111 nan 8.240 nan 0.000 0.517 145 M N 0.361 120.033 119.600 0.120 0.000 2.556 145 M HA 0.206 4.686 4.480 0.000 0.000 0.264 145 M C 2.208 178.595 176.300 0.146 0.000 1.163 145 M CA 0.872 56.243 55.300 0.119 0.000 1.186 145 M CB -0.896 31.748 32.600 0.073 0.000 1.321 145 M HN 0.218 nan 8.290 nan 0.000 0.485 146 Q N -0.642 119.247 119.800 0.148 0.000 1.942 146 Q HA -0.231 4.109 4.340 0.000 0.000 0.203 146 Q C 2.094 178.233 176.000 0.231 0.000 0.987 146 Q CA 2.178 58.072 55.803 0.151 0.000 0.844 146 Q CB -0.689 28.131 28.738 0.136 0.000 0.911 146 Q HN 0.523 nan 8.270 nan 0.000 0.423 147 Y N 1.253 121.653 120.300 0.166 0.000 2.096 147 Y HA -0.276 4.274 4.550 0.000 0.000 0.278 147 Y C 1.893 177.974 175.900 0.303 0.000 1.192 147 Y CA 1.519 59.782 58.100 0.272 0.000 1.143 147 Y CB -0.289 38.228 38.460 0.095 0.000 0.963 147 Y HN 0.105 nan 8.280 nan 0.000 0.505 148 L N -0.391 121.108 121.223 0.460 0.000 2.633 148 L HA -0.128 4.212 4.340 0.000 0.000 0.235 148 L C 1.749 178.724 176.870 0.174 0.000 1.163 148 L CA 1.600 56.623 54.840 0.306 0.000 0.859 148 L CB -0.245 41.980 42.059 0.278 0.000 0.973 148 L HN 0.394 nan 8.230 nan 0.000 0.451 149 T N -1.750 112.897 114.554 0.156 0.000 2.975 149 T HA 0.094 4.444 4.350 0.000 0.000 0.257 149 T C 1.145 175.907 174.700 0.104 0.000 1.003 149 T CA -0.003 62.171 62.100 0.124 0.000 0.932 149 T CB 0.171 69.096 68.868 0.095 0.000 1.087 149 T HN 0.208 nan 8.240 nan 0.000 0.512 150 N N 0.246 118.973 118.700 0.046 0.000 2.236 150 N HA 0.312 5.052 4.740 0.000 0.000 0.196 150 N C -0.035 175.164 175.510 -0.519 0.000 1.114 150 N CA 0.248 53.202 53.050 -0.160 0.000 0.859 150 N CB 0.284 38.644 38.487 -0.210 0.000 0.982 150 N HN 0.373 nan 8.380 nan 0.000 0.493 151 F N -0.593 119.216 119.950 -0.235 0.000 2.880 151 F HA 0.210 4.737 4.527 0.000 0.000 0.346 151 F C 0.690 176.366 175.800 -0.208 0.000 1.054 151 F CA -0.525 57.286 58.000 -0.315 0.000 1.151 151 F CB -0.038 38.619 39.000 -0.571 0.000 1.066 151 F HN -0.222 nan 8.300 nan 0.000 0.566 152 S N 1.460 117.204 115.700 0.072 0.000 2.558 152 S HA -0.003 4.467 4.470 0.000 0.000 0.293 152 S C 0.942 175.549 174.600 0.011 0.000 1.292 152 S CA -0.426 57.846 58.200 0.119 0.000 1.063 152 S CB 0.861 64.173 63.200 0.186 0.000 0.831 152 S HN 0.459 nan 8.310 nan 0.000 0.499 153 R N 1.070 121.586 120.500 0.026 0.000 2.388 153 R HA 0.339 4.679 4.340 0.000 0.000 0.247 153 R C -1.004 174.751 176.300 -0.908 0.000 0.931 153 R CA 0.014 55.861 56.100 -0.421 0.000 1.082 153 R CB -0.058 29.971 30.300 -0.451 0.000 1.135 153 R HN 0.700 nan 8.270 nan 0.000 0.525 154 F N -2.599 117.401 119.950 0.083 0.000 3.168 154 F HA 0.398 4.925 4.527 -0.000 0.000 0.330 154 F C 0.946 176.823 175.800 0.128 0.000 1.220 154 F CA -0.983 57.075 58.000 0.097 0.000 0.960 154 F CB 0.684 39.714 39.000 0.050 0.000 1.501 154 F HN -0.312 nan 8.300 nan 0.000 0.521 155 R N -0.737 119.938 120.500 0.291 0.000 3.071 155 R HA 0.162 4.502 4.340 0.000 0.000 0.138 155 R C -1.075 175.289 176.300 0.107 0.000 0.826 155 R CA -0.005 56.186 56.100 0.151 0.000 1.659 155 R CB 0.345 30.693 30.300 0.081 0.000 1.678 155 R HN 0.561 nan 8.270 nan 0.000 0.514 156 D N 1.212 121.677 120.400 0.109 0.000 2.210 156 D HA 0.032 4.672 4.640 0.000 0.000 0.249 156 D C 0.003 176.329 176.300 0.042 0.000 1.078 156 D CA -0.021 54.016 54.000 0.063 0.000 0.875 156 D CB 2.228 43.060 40.800 0.053 0.000 1.175 156 D HN 0.118 nan 8.370 nan 0.000 0.440 157 Q N 1.843 121.655 119.800 0.021 0.000 2.443 157 Q HA -0.175 4.165 4.340 0.000 0.000 0.213 157 Q C 1.008 177.000 176.000 -0.013 0.000 0.982 157 Q CA 1.594 57.397 55.803 0.001 0.000 0.894 157 Q CB 0.226 28.964 28.738 0.001 0.000 0.947 157 Q HN 0.537 nan 8.270 nan 0.000 0.480 158 E N -1.722 118.478 120.200 -0.001 0.000 2.079 158 E HA -0.062 4.288 4.350 0.000 0.000 0.191 158 E C 1.867 178.458 176.600 -0.014 0.000 0.961 158 E CA 1.156 57.552 56.400 -0.007 0.000 0.823 158 E CB -0.030 29.674 29.700 0.007 0.000 0.789 158 E HN 0.552 nan 8.360 nan 0.000 0.459 159 T N -0.376 114.190 114.554 0.020 0.000 2.822 159 T HA -0.140 4.210 4.350 0.000 0.000 0.270 159 T C 2.019 176.659 174.700 -0.099 0.000 1.064 159 T CA 1.072 63.203 62.100 0.053 0.000 1.131 159 T CB -0.425 68.552 68.868 0.182 0.000 0.858 159 T HN -0.067 nan 8.240 nan 0.000 0.483 160 V N 1.353 121.174 119.914 -0.154 0.000 2.535 160 V HA 0.176 4.296 4.120 0.000 0.000 0.246 160 V C 3.029 178.995 176.094 -0.213 0.000 1.045 160 V CA 1.260 63.372 62.300 -0.314 0.000 1.058 160 V CB -1.125 30.582 31.823 -0.194 0.000 0.689 160 V HN 0.648 nan 8.190 nan 0.000 0.461 161 G N 0.104 108.834 108.800 -0.115 0.000 2.421 161 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 161 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 161 G C 1.812 176.660 174.900 -0.086 0.000 1.171 161 G CA 1.125 46.176 45.100 -0.082 0.000 0.775 161 G HN 0.560 nan 8.290 nan 0.000 0.543 162 A N 0.380 123.155 122.820 -0.076 0.000 1.869 162 A HA -0.103 4.217 4.320 0.000 0.000 0.218 162 A C 2.640 180.178 177.584 -0.077 0.000 1.203 162 A CA 2.577 54.581 52.037 -0.055 0.000 0.638 162 A CB -1.024 17.961 19.000 -0.025 0.000 0.831 162 A HN 0.419 nan 8.150 nan 0.000 0.450 163 V N 0.256 120.084 119.914 -0.144 0.000 2.282 163 V HA -0.333 3.787 4.120 0.000 0.000 0.249 163 V C 2.420 178.446 176.094 -0.114 0.000 1.057 163 V CA 2.299 64.505 62.300 -0.156 0.000 1.032 163 V CB -0.860 30.748 31.823 -0.359 0.000 0.645 163 V HN 0.589 nan 8.190 nan 0.000 0.447 164 I N -0.454 120.041 120.570 -0.123 0.000 2.286 164 I HA -0.225 3.945 4.170 0.000 0.000 0.245 164 I C 2.625 178.711 176.117 -0.053 0.000 1.104 164 I CA 1.274 62.525 61.300 -0.082 0.000 1.397 164 I CB -0.508 37.444 38.000 -0.079 0.000 1.072 164 I HN 0.330 nan 8.210 nan 0.000 0.417 165 Q N 0.381 120.152 119.800 -0.049 0.000 2.368 165 Q HA -0.202 4.138 4.340 0.000 0.000 0.210 165 Q C 1.857 177.842 176.000 -0.026 0.000 0.982 165 Q CA 1.226 57.010 55.803 -0.031 0.000 0.884 165 Q CB -0.006 28.716 28.738 -0.027 0.000 0.933 165 Q HN 0.466 nan 8.270 nan 0.000 0.460 166 L N -0.688 120.517 121.223 -0.030 0.000 2.428 166 L HA 0.016 4.356 4.340 0.000 0.000 0.190 166 L C 1.776 178.632 176.870 -0.023 0.000 1.255 166 L CA 0.860 55.687 54.840 -0.022 0.000 0.848 166 L CB -0.638 41.409 42.059 -0.019 0.000 1.088 166 L HN 0.072 nan 8.230 nan 0.000 0.500 167 L N 0.347 121.554 121.223 -0.027 0.000 2.082 167 L HA -0.362 3.978 4.340 0.000 0.000 0.223 167 L C 2.455 179.309 176.870 -0.027 0.000 1.086 167 L CA 1.965 56.788 54.840 -0.028 0.000 0.793 167 L CB -0.886 41.153 42.059 -0.034 0.000 0.896 167 L HN 0.392 nan 8.230 nan 0.000 0.441 168 K N 0.022 120.407 120.400 -0.025 0.000 2.519 168 K HA -0.088 4.232 4.320 0.000 0.000 0.196 168 K C 1.239 177.829 176.600 -0.016 0.000 1.041 168 K CA 1.076 57.352 56.287 -0.019 0.000 0.954 168 K CB -0.186 32.305 32.500 -0.015 0.000 0.774 168 K HN 0.418 nan 8.250 nan 0.000 0.480 169 S N -0.130 115.559 115.700 -0.017 0.000 2.849 169 S HA 0.124 4.594 4.470 0.000 0.000 0.244 169 S C 0.563 175.152 174.600 -0.019 0.000 1.297 169 S CA -0.516 57.675 58.200 -0.015 0.000 1.241 169 S CB 0.533 63.725 63.200 -0.012 0.000 0.958 169 S HN 0.016 nan 8.310 nan 0.000 0.489 170 T N -0.569 113.969 114.554 -0.026 0.000 3.048 170 T HA 0.480 4.830 4.350 0.000 0.000 0.254 170 T C 1.439 176.109 174.700 -0.051 0.000 0.942 170 T CA 0.181 62.259 62.100 -0.037 0.000 0.931 170 T CB 0.208 69.049 68.868 -0.045 0.000 1.220 170 T HN 0.907 nan 8.240 nan 0.000 0.503 171 G N 1.908 110.678 108.800 -0.050 0.000 2.175 171 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 171 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 171 G C 0.102 174.914 174.900 -0.147 0.000 0.982 171 G CA -0.077 44.987 45.100 -0.060 0.000 0.641 171 G HN 0.502 nan 8.290 nan 0.000 0.527 172 L N 1.580 122.712 121.223 -0.152 0.000 2.483 172 L HA 0.257 4.597 4.340 0.000 0.000 0.275 172 L C 0.834 177.598 176.870 -0.176 0.000 1.220 172 L CA -0.611 54.087 54.840 -0.237 0.000 0.833 172 L CB 0.257 42.246 42.059 -0.116 0.000 1.102 172 L HN 0.171 nan 8.230 nan 0.000 0.490 173 H N 2.744 121.845 119.070 0.053 0.000 2.864 173 H HA 0.103 4.659 4.556 0.000 0.000 0.281 173 H C -1.562 173.827 175.328 0.101 0.000 1.093 173 H CA -2.115 53.977 56.048 0.073 0.000 1.453 173 H CB 0.588 30.398 29.762 0.079 0.000 1.462 173 H HN 0.393 nan 8.280 nan 0.000 0.480 174 P HA -0.355 nan 4.420 nan 0.000 0.239 174 P C 1.509 178.909 177.300 0.167 0.000 1.080 174 P CA 1.806 64.994 63.100 0.147 0.000 1.012 174 P CB -0.157 31.633 31.700 0.151 0.000 0.725 175 F N 0.120 120.103 119.950 0.056 0.000 2.095 175 F HA -0.205 4.322 4.527 0.000 0.000 0.298 175 F C 2.084 177.899 175.800 0.024 0.000 1.104 175 F CA 1.847 59.864 58.000 0.029 0.000 1.232 175 F CB -0.761 38.255 39.000 0.026 0.000 0.987 175 F HN 0.019 nan 8.300 nan 0.000 0.475 176 E N -0.153 120.055 120.200 0.013 0.000 2.007 176 E HA -0.186 4.164 4.350 0.000 0.000 0.194 176 E C 2.126 178.659 176.600 -0.112 0.000 0.999 176 E CA 1.793 58.133 56.400 -0.101 0.000 0.811 176 E CB -0.683 29.016 29.700 -0.001 0.000 0.762 176 E HN 0.215 nan 8.360 nan 0.000 0.450 177 V N 1.220 121.106 119.914 -0.048 0.000 2.736 177 V HA -0.331 3.789 4.120 0.000 0.000 0.262 177 V C 1.924 177.980 176.094 -0.063 0.000 1.114 177 V CA 1.847 64.120 62.300 -0.045 0.000 1.133 177 V CB -1.000 30.813 31.823 -0.018 0.000 0.703 177 V HN 0.366 nan 8.190 nan 0.000 0.495 178 A N -1.563 121.198 122.820 -0.099 0.000 1.909 178 A HA 0.012 4.332 4.320 0.000 0.000 0.209 178 A C 2.162 179.651 177.584 -0.158 0.000 1.247 178 A CA 0.385 52.357 52.037 -0.108 0.000 0.660 178 A CB -0.304 18.640 19.000 -0.093 0.000 0.910 178 A HN 0.385 nan 8.150 nan 0.000 0.465 179 Q N 0.237 119.853 119.800 -0.307 0.000 2.112 179 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 179 Q C 2.119 178.031 176.000 -0.148 0.000 0.987 179 Q CA 1.481 57.102 55.803 -0.304 0.000 0.858 179 Q CB -0.554 27.886 28.738 -0.496 0.000 0.905 179 Q HN 0.687 nan 8.270 nan 0.000 0.420 180 L N -0.508 120.643 121.223 -0.119 0.000 2.127 180 L HA -0.172 4.168 4.340 0.000 0.000 0.211 180 L C 2.302 179.165 176.870 -0.012 0.000 1.089 180 L CA 1.278 56.084 54.840 -0.056 0.000 0.757 180 L CB -0.701 41.331 42.059 -0.046 0.000 0.899 180 L HN 0.292 nan 8.230 nan 0.000 0.434 181 G N -0.938 107.857 108.800 -0.009 0.000 2.408 181 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 181 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 181 G C 1.647 176.623 174.900 0.127 0.000 1.156 181 G CA 0.760 45.896 45.100 0.060 0.000 0.793 181 G HN 0.492 nan 8.290 nan 0.000 0.535 182 S N -0.695 115.039 115.700 0.057 0.000 2.548 182 S HA 0.377 4.847 4.470 0.000 0.000 0.215 182 S C 0.616 175.237 174.600 0.036 0.000 0.976 182 S CA -0.290 57.954 58.200 0.073 0.000 0.908 182 S CB 0.083 63.312 63.200 0.048 0.000 0.781 182 S HN 0.114 nan 8.310 nan 0.000 0.519 183 L N 2.275 123.502 121.223 0.008 0.000 2.305 183 L HA 0.656 4.996 4.340 0.000 0.000 0.284 183 L C 0.345 177.210 176.870 -0.008 0.000 1.013 183 L CA -0.942 53.895 54.840 -0.006 0.000 0.819 183 L CB 1.572 43.614 42.059 -0.027 0.000 1.227 183 L HN 0.216 nan 8.230 nan 0.000 0.417 184 A N 2.720 125.529 122.820 -0.018 0.000 2.520 184 A HA 0.345 4.665 4.320 0.000 0.000 0.235 184 A C -0.322 177.249 177.584 -0.021 0.000 1.065 184 A CA 0.155 52.172 52.037 -0.032 0.000 0.764 184 A CB 0.132 19.105 19.000 -0.045 0.000 1.002 184 A HN 0.799 nan 8.150 nan 0.000 0.502 185 C N 1.098 120.385 119.300 -0.021 0.000 3.113 185 C HA 0.451 4.911 4.460 0.000 0.000 0.376 185 C C 0.267 175.248 174.990 -0.015 0.000 1.077 185 C CA -0.679 58.330 59.018 -0.016 0.000 1.253 185 C CB 1.562 29.294 27.740 -0.012 0.000 1.637 185 C HN 1.029 nan 8.230 nan 0.000 0.535 186 D N 0.419 120.811 120.400 -0.013 0.000 3.194 186 D HA 0.110 4.750 4.640 0.000 0.000 0.290 186 D C 0.496 176.791 176.300 -0.009 0.000 1.280 186 D CA 0.721 54.714 54.000 -0.012 0.000 1.058 186 D CB 0.097 40.889 40.800 -0.014 0.000 1.241 186 D HN 0.588 nan 8.370 nan 0.000 0.421 187 T N 0.661 115.210 114.554 -0.008 0.000 2.874 187 T HA 0.485 4.835 4.350 0.000 0.000 0.281 187 T C 1.139 175.836 174.700 -0.005 0.000 0.994 187 T CA -0.233 61.863 62.100 -0.006 0.000 1.015 187 T CB 1.950 70.815 68.868 -0.005 0.000 1.028 187 T HN 0.046 nan 8.240 nan 0.000 0.523 188 A N 0.478 123.296 122.820 -0.004 0.000 1.903 188 A HA -0.018 4.302 4.320 0.000 0.000 0.213 188 A C 2.027 179.610 177.584 -0.002 0.000 1.185 188 A CA 0.925 52.960 52.037 -0.003 0.000 0.628 188 A CB -0.634 18.364 19.000 -0.003 0.000 0.830 188 A HN 0.905 nan 8.150 nan 0.000 0.446 189 D N -0.161 120.239 120.400 -0.001 0.000 2.203 189 D HA -0.222 4.418 4.640 0.000 0.000 0.199 189 D C 1.793 178.094 176.300 0.001 0.000 0.997 189 D CA 1.680 55.680 54.000 0.001 0.000 0.863 189 D CB 0.003 40.803 40.800 0.000 0.000 0.928 189 D HN 0.723 nan 8.370 nan 0.000 0.458 190 E N -0.412 119.787 120.200 -0.001 0.000 2.042 190 E HA -0.046 4.304 4.350 0.000 0.000 0.189 190 E C 2.078 178.676 176.600 -0.003 0.000 0.974 190 E CA 0.765 57.164 56.400 -0.002 0.000 0.806 190 E CB -0.062 29.635 29.700 -0.005 0.000 0.769 190 E HN 0.173 nan 8.360 nan 0.000 0.451 191 A N 1.839 124.656 122.820 -0.005 0.000 1.858 191 A HA -0.178 4.142 4.320 0.000 0.000 0.216 191 A C 2.041 179.623 177.584 -0.003 0.000 1.190 191 A CA 1.576 53.608 52.037 -0.008 0.000 0.617 191 A CB -0.482 18.511 19.000 -0.011 0.000 0.827 191 A HN 0.108 nan 8.150 nan 0.000 0.443 192 K N -0.512 119.888 120.400 0.000 0.000 2.442 192 K HA -0.094 4.226 4.320 0.000 0.000 0.199 192 K C 1.656 178.263 176.600 0.012 0.000 1.044 192 K CA 1.510 57.801 56.287 0.006 0.000 0.941 192 K CB -0.526 31.978 32.500 0.006 0.000 0.759 192 K HN 0.509 nan 8.250 nan 0.000 0.472 193 T N 0.899 115.459 114.554 0.009 0.000 3.021 193 T HA 0.153 4.503 4.350 0.000 0.000 0.245 193 T C 1.641 176.350 174.700 0.016 0.000 1.028 193 T CA 0.171 62.279 62.100 0.012 0.000 1.139 193 T CB 0.244 69.117 68.868 0.008 0.000 0.884 193 T HN 0.069 nan 8.240 nan 0.000 0.457 194 L N 0.612 121.841 121.223 0.010 0.000 2.591 194 L HA 0.401 4.741 4.340 0.000 0.000 0.228 194 L C 0.383 177.262 176.870 0.015 0.000 1.133 194 L CA 0.665 55.512 54.840 0.011 0.000 0.880 194 L CB 0.049 42.108 42.059 0.000 0.000 1.033 194 L HN 0.198 nan 8.230 nan 0.000 0.450 195 I N 1.072 121.652 120.570 0.017 0.000 2.933 195 I HA 0.137 4.307 4.170 0.000 0.000 0.306 195 I C -1.595 174.550 176.117 0.046 0.000 1.516 195 I CA -0.828 60.488 61.300 0.027 0.000 0.819 195 I CB 1.350 39.341 38.000 -0.015 0.000 2.085 195 I HN -0.141 nan 8.210 nan 0.000 0.621 196 P HA -0.151 nan 4.420 nan 0.000 0.231 196 P C 1.154 178.490 177.300 0.060 0.000 1.154 196 P CA 1.069 64.199 63.100 0.050 0.000 0.762 196 P CB 0.079 31.807 31.700 0.047 0.000 0.790 197 S N -1.811 113.939 115.700 0.083 0.000 2.478 197 S HA 0.037 4.507 4.470 0.000 0.000 0.222 197 S C 1.714 176.359 174.600 0.075 0.000 1.008 197 S CA -0.124 58.134 58.200 0.096 0.000 0.928 197 S CB -1.018 62.272 63.200 0.151 0.000 0.781 197 S HN 0.060 nan 8.310 nan 0.000 0.518 198 L N 1.380 122.634 121.223 0.052 0.000 1.868 198 L HA 0.033 4.373 4.340 0.000 0.000 0.222 198 L C 2.004 178.889 176.870 0.024 0.000 1.108 198 L CA 0.914 55.769 54.840 0.026 0.000 0.822 198 L CB -1.011 41.054 42.059 0.011 0.000 0.891 198 L HN 0.238 nan 8.230 nan 0.000 0.441 199 N N -1.352 117.358 118.700 0.018 0.000 2.308 199 N HA -0.285 4.455 4.740 0.000 0.000 0.217 199 N C 0.944 176.461 175.510 0.012 0.000 0.387 199 N CA 2.462 55.521 53.050 0.016 0.000 4.100 199 N CB -1.068 37.432 38.487 0.021 0.000 0.810 199 N HN 0.452 nan 8.380 nan 0.000 0.245 200 N N 0.774 119.483 118.700 0.014 0.000 2.177 200 N HA 0.131 4.871 4.740 0.000 0.000 0.218 200 N C -0.120 175.394 175.510 0.007 0.000 1.182 200 N CA 0.092 53.149 53.050 0.011 0.000 0.882 200 N CB 0.619 39.115 38.487 0.015 0.000 1.052 200 N HN 0.382 nan 8.380 nan 0.000 0.519 201 K N 0.976 121.377 120.400 0.002 0.000 2.684 201 K HA 0.333 4.653 4.320 0.000 0.000 0.215 201 K C -0.319 176.268 176.600 -0.021 0.000 1.073 201 K CA 0.107 56.386 56.287 -0.013 0.000 1.197 201 K CB 0.781 33.263 32.500 -0.029 0.000 0.955 201 K HN 0.098 nan 8.250 nan 0.000 0.473 202 I N 0.253 120.816 120.570 -0.012 0.000 2.737 202 I HA -0.123 4.047 4.170 0.000 0.000 0.289 202 I C -0.864 175.248 176.117 -0.008 0.000 1.617 202 I CA -0.327 60.965 61.300 -0.013 0.000 1.203 202 I CB 0.567 38.556 38.000 -0.019 0.000 1.609 202 I HN 0.204 nan 8.210 nan 0.000 0.434 203 S N 4.823 120.520 115.700 -0.006 0.000 2.554 203 S HA 0.045 4.515 4.470 0.000 0.000 0.290 203 S C 0.895 175.493 174.600 -0.004 0.000 1.309 203 S CA 0.297 58.495 58.200 -0.003 0.000 1.047 203 S CB 0.874 64.073 63.200 -0.003 0.000 0.828 203 S HN 0.666 nan 8.310 nan 0.000 0.509 204 D N 1.817 122.215 120.400 -0.002 0.000 2.116 204 D HA -0.153 4.487 4.640 0.000 0.000 0.193 204 D C 1.393 177.692 176.300 -0.003 0.000 0.998 204 D CA 1.669 55.667 54.000 -0.002 0.000 0.836 204 D CB -0.355 40.444 40.800 -0.001 0.000 0.951 204 D HN 0.679 nan 8.370 nan 0.000 0.449 205 D N 0.775 121.174 120.400 -0.003 0.000 2.104 205 D HA -0.153 4.487 4.640 0.000 0.000 0.194 205 D C 1.982 178.280 176.300 -0.003 0.000 0.994 205 D CA 0.786 54.784 54.000 -0.003 0.000 0.830 205 D CB -0.054 40.745 40.800 -0.002 0.000 0.959 205 D HN 0.192 nan 8.370 nan 0.000 0.452 206 E N 0.923 121.120 120.200 -0.004 0.000 2.012 206 E HA -0.166 4.184 4.350 0.000 0.000 0.197 206 E C 2.332 178.928 176.600 -0.006 0.000 1.007 206 E CA 0.507 56.904 56.400 -0.005 0.000 0.816 206 E CB -0.559 29.137 29.700 -0.007 0.000 0.762 206 E HN 0.212 nan 8.360 nan 0.000 0.451 207 L N 1.582 122.801 121.223 -0.008 0.000 2.129 207 L HA -0.197 4.143 4.340 0.000 0.000 0.212 207 L C 2.148 179.015 176.870 -0.006 0.000 1.087 207 L CA 2.266 57.100 54.840 -0.009 0.000 0.757 207 L CB -0.637 41.416 42.059 -0.010 0.000 0.896 207 L HN 0.048 nan 8.230 nan 0.000 0.434 208 E N -0.106 120.091 120.200 -0.005 0.000 2.051 208 E HA -0.218 4.132 4.350 0.000 0.000 0.192 208 E C 2.263 178.862 176.600 -0.002 0.000 0.991 208 E CA 1.534 57.932 56.400 -0.003 0.000 0.799 208 E CB -0.092 29.606 29.700 -0.003 0.000 0.748 208 E HN 0.521 nan 8.360 nan 0.000 0.449 209 R N 0.081 120.580 120.500 -0.002 0.000 2.113 209 R HA -0.181 4.159 4.340 0.000 0.000 0.231 209 R C 2.545 178.846 176.300 0.002 0.000 1.129 209 R CA 2.012 58.111 56.100 -0.000 0.000 0.915 209 R CB -0.903 29.397 30.300 -0.001 0.000 0.837 209 R HN 0.264 nan 8.270 nan 0.000 0.430 210 I N 1.288 121.858 120.570 0.001 0.000 2.143 210 I HA -0.369 3.801 4.170 0.000 0.000 0.245 210 I C 2.477 178.599 176.117 0.008 0.000 1.068 210 I CA 1.596 62.898 61.300 0.003 0.000 1.326 210 I CB -0.579 37.420 38.000 -0.002 0.000 1.028 210 I HN 0.188 nan 8.210 nan 0.000 0.412 211 L N 0.334 121.559 121.223 0.004 0.000 2.129 211 L HA -0.253 4.087 4.340 0.000 0.000 0.212 211 L C 2.599 179.474 176.870 0.007 0.000 1.087 211 L CA 1.605 56.448 54.840 0.005 0.000 0.757 211 L CB -0.539 41.519 42.059 -0.001 0.000 0.896 211 L HN 0.285 nan 8.230 nan 0.000 0.434 212 K N -0.634 119.769 120.400 0.005 0.000 1.991 212 K HA -0.117 4.203 4.320 0.000 0.000 0.207 212 K C 1.912 178.520 176.600 0.012 0.000 1.045 212 K CA 0.774 57.063 56.287 0.004 0.000 0.937 212 K CB -0.256 32.246 32.500 0.002 0.000 0.720 212 K HN 0.082 nan 8.250 nan 0.000 0.438 213 E N 1.191 121.401 120.200 0.016 0.000 2.352 213 E HA -0.206 4.144 4.350 0.000 0.000 0.203 213 E C 1.847 178.474 176.600 0.046 0.000 1.024 213 E CA 0.971 57.386 56.400 0.025 0.000 0.842 213 E CB -0.079 29.633 29.700 0.020 0.000 0.753 213 E HN 0.334 nan 8.360 nan 0.000 0.508 214 L N -0.004 121.250 121.223 0.050 0.000 2.062 214 L HA -0.111 4.229 4.340 0.000 0.000 0.202 214 L C 2.545 179.449 176.870 0.057 0.000 1.079 214 L CA 1.227 56.121 54.840 0.092 0.000 0.755 214 L CB -0.778 41.337 42.059 0.093 0.000 0.913 214 L HN 0.095 nan 8.230 nan 0.000 0.445 215 S N -0.221 115.485 115.700 0.009 0.000 2.440 215 S HA -0.192 4.278 4.470 0.000 0.000 0.240 215 S C 1.471 176.062 174.600 -0.015 0.000 1.014 215 S CA 1.660 59.843 58.200 -0.028 0.000 0.980 215 S CB -0.659 62.521 63.200 -0.033 0.000 0.775 215 S HN 0.390 nan 8.310 nan 0.000 0.499 216 N N 1.022 119.728 118.700 0.010 0.000 2.409 216 N HA 0.231 4.971 4.740 0.000 0.000 0.179 216 N C 0.961 176.490 175.510 0.032 0.000 1.032 216 N CA 0.730 53.789 53.050 0.015 0.000 0.898 216 N CB -0.151 38.347 38.487 0.018 0.000 0.971 216 N HN 0.441 nan 8.380 nan 0.000 0.441 217 L N -0.182 121.078 121.223 0.062 0.000 3.014 217 L HA 0.242 4.582 4.340 0.000 0.000 0.263 217 L C 0.132 177.074 176.870 0.119 0.000 1.207 217 L CA -0.079 54.826 54.840 0.109 0.000 1.017 217 L CB 0.344 42.495 42.059 0.155 0.000 1.360 217 L HN 0.059 nan 8.230 nan 0.000 0.560 218 E N 1.770 121.966 120.200 -0.007 0.000 1.842 218 E HA 0.040 4.390 4.350 0.000 0.000 0.278 218 E C -0.101 176.405 176.600 -0.157 0.000 1.171 218 E CA -0.222 56.063 56.400 -0.191 0.000 1.127 218 E CB 0.047 29.631 29.700 -0.193 0.000 1.100 218 E HN 0.093 nan 8.360 nan 0.000 0.456 219 T N 3.238 117.738 114.554 -0.091 0.000 2.647 219 T HA -0.181 4.169 4.350 0.000 0.000 0.238 219 T C 0.563 175.273 174.700 0.016 0.000 1.019 219 T CA 0.519 62.623 62.100 0.007 0.000 1.151 219 T CB 0.115 69.031 68.868 0.081 0.000 1.026 219 T HN 0.387 nan 8.240 nan 0.000 0.463 220 L N 2.380 123.632 121.223 0.048 0.000 2.472 220 L HA 0.374 4.714 4.340 0.000 0.000 0.260 220 L C 0.082 177.067 176.870 0.192 0.000 1.209 220 L CA -0.404 54.478 54.840 0.070 0.000 0.817 220 L CB 0.249 42.328 42.059 0.034 0.000 1.106 220 L HN 0.591 nan 8.230 nan 0.000 0.479 221 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 221 Y CB 0.000 38.404 38.460 -0.094 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758