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 1ndz_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELQNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.692 174.700 -0.013 0.000 1.109 4 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 4 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 5 P HA 0.596 nan 4.420 nan 0.000 0.276 5 P C 1.286 178.573 177.300 -0.021 0.000 1.243 5 P CA 0.453 63.526 63.100 -0.043 0.000 0.768 5 P CB 1.249 32.902 31.700 -0.079 0.000 0.856 6 A N 3.955 126.785 122.820 0.016 0.000 1.985 6 A HA -0.211 4.109 4.320 -0.001 0.000 0.223 6 A C 0.810 178.475 177.584 0.136 0.000 1.189 6 A CA 1.515 53.610 52.037 0.096 0.000 0.658 6 A CB -0.986 18.096 19.000 0.138 0.000 0.820 6 A HN 0.570 nan 8.150 nan 0.000 0.464 7 F N -0.073 119.720 119.950 -0.262 0.000 2.959 7 F HA 0.407 4.934 4.527 -0.001 0.000 0.379 7 F C -0.838 174.789 175.800 -0.290 0.000 1.215 7 F CA -1.622 56.184 58.000 -0.322 0.000 1.190 7 F CB 0.678 39.259 39.000 -0.698 0.000 1.574 7 F HN -0.001 nan 8.300 nan 0.000 0.575 8 D N 4.383 124.569 120.400 -0.356 0.000 2.941 8 D HA 0.082 4.721 4.640 -0.001 0.000 0.236 8 D C -0.207 175.815 176.300 -0.463 0.000 1.147 8 D CA 0.804 54.600 54.000 -0.339 0.000 0.975 8 D CB 0.093 40.774 40.800 -0.199 0.000 1.162 8 D HN 0.166 nan 8.370 nan 0.000 0.444 9 K N 0.490 120.451 120.400 -0.733 0.000 2.466 9 K HA 0.440 4.760 4.320 -0.001 0.000 0.260 9 K C -2.643 173.767 176.600 -0.318 0.000 1.011 9 K CA -1.836 54.094 56.287 -0.595 0.000 0.871 9 K CB 1.169 33.002 32.500 -1.112 0.000 1.404 9 K HN -0.100 nan 8.250 nan 0.000 0.450 10 P HA 0.116 nan 4.420 nan 0.000 0.268 10 P C -0.906 176.470 177.300 0.126 0.000 1.208 10 P CA 0.107 63.197 63.100 -0.016 0.000 0.777 10 P CB 0.761 32.438 31.700 -0.039 0.000 0.875 11 K N 0.529 120.977 120.400 0.081 0.000 2.482 11 K HA 0.576 4.896 4.320 -0.001 0.000 0.257 11 K C -1.134 175.542 176.600 0.127 0.000 0.969 11 K CA -1.016 55.361 56.287 0.149 0.000 0.842 11 K CB 2.404 34.933 32.500 0.049 0.000 1.359 11 K HN 0.133 nan 8.250 nan 0.000 0.441 12 V N 1.216 121.233 119.914 0.172 0.000 2.715 12 V HA 0.445 4.565 4.120 -0.001 0.000 0.310 12 V C -0.880 175.307 176.094 0.154 0.000 1.054 12 V CA -0.628 61.770 62.300 0.163 0.000 0.928 12 V CB 1.801 33.728 31.823 0.174 0.000 1.007 12 V HN 0.816 nan 8.190 nan 0.000 0.437 13 E N 2.864 123.127 120.200 0.105 0.000 2.278 13 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 13 E C -0.671 175.961 176.600 0.053 0.000 0.890 13 E CA -0.534 55.934 56.400 0.114 0.000 0.770 13 E CB 1.975 31.758 29.700 0.138 0.000 1.212 13 E HN 0.615 nan 8.360 nan 0.000 0.415 14 L N 2.835 124.110 121.223 0.087 0.000 2.590 14 L HA 0.247 4.587 4.340 -0.001 0.000 0.227 14 L C 0.478 177.383 176.870 0.058 0.000 1.099 14 L CA 0.158 55.013 54.840 0.024 0.000 0.872 14 L CB 0.278 42.327 42.059 -0.016 0.000 1.088 14 L HN 0.581 nan 8.230 nan 0.000 0.479 15 H N 0.222 119.310 119.070 0.030 0.000 2.569 15 H HA 0.504 5.060 4.556 -0.000 0.000 0.247 15 H C -1.518 173.874 175.328 0.107 0.000 1.346 15 H CA -0.243 55.810 56.048 0.009 0.000 1.502 15 H CB 1.335 31.070 29.762 -0.045 0.000 1.512 15 H HN -0.156 nan 8.280 nan 0.000 0.502 16 V N 5.017 125.042 119.914 0.186 0.000 2.851 16 V HA 0.327 4.447 4.120 -0.001 0.000 0.307 16 V C -1.357 174.787 176.094 0.084 0.000 1.129 16 V CA -0.551 61.920 62.300 0.286 0.000 0.932 16 V CB 1.933 33.981 31.823 0.375 0.000 1.024 16 V HN 0.766 nan 8.190 nan 0.000 0.426 17 H N 6.316 125.528 119.070 0.236 0.000 2.517 17 H HA 0.276 4.832 4.556 -0.000 0.000 0.317 17 H C 0.636 176.027 175.328 0.106 0.000 1.080 17 H CA -0.307 55.845 56.048 0.173 0.000 1.301 17 H CB 2.333 32.267 29.762 0.287 0.000 1.425 17 H HN 0.690 nan 8.280 nan 0.000 0.471 18 L N 3.469 124.738 121.223 0.076 0.000 2.042 18 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 18 L C 1.859 178.809 176.870 0.134 0.000 1.076 18 L CA 1.987 56.785 54.840 -0.070 0.000 0.749 18 L CB -0.508 41.429 42.059 -0.202 0.000 0.893 18 L HN 0.718 nan 8.230 nan 0.000 0.432 19 D N -1.520 119.034 120.400 0.257 0.000 2.371 19 D HA -0.021 4.619 4.640 -0.001 0.000 0.221 19 D C 1.577 178.159 176.300 0.471 0.000 0.986 19 D CA 0.960 55.166 54.000 0.342 0.000 0.899 19 D CB -0.591 40.415 40.800 0.344 0.000 0.902 19 D HN 0.422 nan 8.370 nan 0.000 0.530 20 G N -0.566 108.480 108.800 0.410 0.000 3.936 20 G HA2 0.468 4.427 3.960 -0.001 0.000 0.296 20 G HA3 0.468 4.427 3.960 -0.001 0.000 0.296 20 G C 0.158 175.148 174.900 0.151 0.000 1.121 20 G CA -0.093 45.164 45.100 0.261 0.000 0.899 20 G HN 0.391 nan 8.290 nan 0.000 0.542 21 A N 0.849 123.776 122.820 0.178 0.000 3.355 21 A HA 0.713 5.033 4.320 -0.001 0.000 0.290 21 A C -0.624 177.052 177.584 0.153 0.000 0.973 21 A CA -0.270 51.893 52.037 0.211 0.000 0.933 21 A CB 0.005 19.253 19.000 0.414 0.000 1.138 21 A HN 0.222 nan 8.150 nan 0.000 0.490 22 I N 1.574 122.155 120.570 0.018 0.000 2.498 22 I HA 0.308 4.478 4.170 -0.001 0.000 0.290 22 I C 0.046 176.118 176.117 -0.075 0.000 1.032 22 I CA -0.707 60.579 61.300 -0.023 0.000 1.073 22 I CB 2.339 40.292 38.000 -0.077 0.000 1.251 22 I HN 0.459 nan 8.210 nan 0.000 0.426 23 K N 5.501 125.881 120.400 -0.033 0.000 2.249 23 K HA 0.416 4.736 4.320 -0.001 0.000 0.280 23 K C -2.424 174.152 176.600 -0.040 0.000 1.033 23 K CA -1.384 54.879 56.287 -0.040 0.000 0.946 23 K CB 1.190 33.676 32.500 -0.024 0.000 1.005 23 K HN 0.125 nan 8.250 nan 0.000 0.469 24 P HA -0.295 nan 4.420 nan 0.000 0.217 24 P C 1.045 178.351 177.300 0.010 0.000 1.158 24 P CA 1.722 64.800 63.100 -0.036 0.000 0.887 24 P CB 0.066 31.750 31.700 -0.027 0.000 0.792 25 E N -1.185 119.028 120.200 0.021 0.000 2.265 25 E HA -0.124 4.226 4.350 -0.001 0.000 0.196 25 E C 1.397 178.060 176.600 0.105 0.000 0.996 25 E CA 1.518 57.950 56.400 0.053 0.000 0.832 25 E CB -1.778 27.948 29.700 0.043 0.000 0.756 25 E HN 0.242 nan 8.360 nan 0.000 0.491 26 T N 1.140 115.756 114.554 0.102 0.000 3.035 26 T HA 0.188 4.538 4.350 -0.001 0.000 0.259 26 T C 2.058 176.952 174.700 0.323 0.000 1.078 26 T CA 0.282 62.491 62.100 0.182 0.000 1.132 26 T CB -0.052 68.903 68.868 0.145 0.000 0.900 26 T HN 0.079 nan 8.240 nan 0.000 0.480 27 I N 0.951 121.634 120.570 0.189 0.000 2.113 27 I HA -0.143 4.027 4.170 -0.001 0.000 0.238 27 I C 2.286 178.523 176.117 0.200 0.000 1.070 27 I CA 0.801 62.212 61.300 0.185 0.000 1.332 27 I CB -0.354 37.693 38.000 0.079 0.000 1.044 27 I HN 0.143 nan 8.210 nan 0.000 0.402 28 L N 0.241 121.545 121.223 0.136 0.000 1.997 28 L HA -0.317 4.023 4.340 -0.001 0.000 0.216 28 L C 2.500 179.429 176.870 0.099 0.000 1.074 28 L CA 2.100 57.000 54.840 0.099 0.000 0.763 28 L CB -1.499 40.600 42.059 0.067 0.000 0.890 28 L HN 0.277 nan 8.230 nan 0.000 0.434 29 Y N -0.931 119.369 120.300 0.000 0.000 2.002 29 Y HA -0.393 4.156 4.550 -0.001 0.000 0.268 29 Y C 2.644 178.488 175.900 -0.094 0.000 1.177 29 Y CA 2.462 60.509 58.100 -0.088 0.000 1.111 29 Y CB -0.631 37.723 38.460 -0.177 0.000 0.952 29 Y HN 0.208 nan 8.280 nan 0.000 0.491 30 Y N -0.926 119.562 120.300 0.313 0.000 2.263 30 Y HA -0.013 4.537 4.550 -0.001 0.000 0.292 30 Y C 2.557 178.501 175.900 0.073 0.000 1.130 30 Y CA 1.315 59.551 58.100 0.226 0.000 1.179 30 Y CB -0.757 37.835 38.460 0.221 0.000 0.998 30 Y HN 0.208 nan 8.280 nan 0.000 0.532 31 G N -0.642 108.294 108.800 0.226 0.000 2.453 31 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 31 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 31 G C 1.747 176.670 174.900 0.038 0.000 1.147 31 G CA 0.318 45.493 45.100 0.126 0.000 0.802 31 G HN 0.058 nan 8.290 nan 0.000 0.535 32 K N 1.075 121.468 120.400 -0.011 0.000 2.066 32 K HA -0.254 4.066 4.320 -0.001 0.000 0.221 32 K C 2.331 178.869 176.600 -0.102 0.000 1.056 32 K CA 2.067 58.308 56.287 -0.077 0.000 0.950 32 K CB -0.347 32.071 32.500 -0.137 0.000 0.726 32 K HN 0.377 nan 8.250 nan 0.000 0.456 33 R N 0.212 120.613 120.500 -0.165 0.000 2.235 33 R HA -0.008 4.332 4.340 -0.001 0.000 0.213 33 R C 1.795 178.076 176.300 -0.032 0.000 1.059 33 R CA 0.917 56.923 56.100 -0.157 0.000 0.997 33 R CB 0.109 30.225 30.300 -0.307 0.000 0.884 33 R HN 0.141 nan 8.270 nan 0.000 0.462 34 R N -0.961 119.553 120.500 0.023 0.000 2.334 34 R HA 0.161 4.501 4.340 -0.001 0.000 0.216 34 R C 0.864 177.187 176.300 0.039 0.000 0.905 34 R CA 0.546 56.681 56.100 0.058 0.000 1.064 34 R CB 0.701 31.065 30.300 0.108 0.000 1.046 34 R HN 0.382 nan 8.270 nan 0.000 0.508 35 G N 2.003 110.814 108.800 0.017 0.000 2.187 35 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.261 35 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.261 35 G C 0.798 175.717 174.900 0.031 0.000 1.000 35 G CA 0.925 46.035 45.100 0.018 0.000 0.718 35 G HN 0.499 nan 8.290 nan 0.000 0.519 36 I N -1.987 118.611 120.570 0.045 0.000 2.339 36 I HA 0.662 4.832 4.170 -0.001 0.000 0.245 36 I C 1.530 177.672 176.117 0.041 0.000 1.096 36 I CA 1.181 62.512 61.300 0.052 0.000 1.408 36 I CB -0.328 37.715 38.000 0.071 0.000 1.092 36 I HN 1.992 nan 8.210 nan 0.000 0.423 37 A N 0.351 123.194 122.820 0.037 0.000 2.439 37 A HA -0.019 4.301 4.320 -0.001 0.000 0.686 37 A C -0.529 177.062 177.584 0.011 0.000 0.142 37 A CA 0.806 52.855 52.037 0.021 0.000 0.040 37 A CB -1.675 17.328 19.000 0.004 0.000 3.973 37 A HN 0.617 nan 8.150 nan 0.000 0.548 38 L N 2.167 123.380 121.223 -0.017 0.000 2.415 38 L HA 0.588 4.928 4.340 -0.001 0.000 0.256 38 L C -1.456 175.346 176.870 -0.113 0.000 1.010 38 L CA -1.765 53.045 54.840 -0.051 0.000 0.826 38 L CB 1.967 44.026 42.059 -0.001 0.000 1.405 38 L HN 0.594 nan 8.230 nan 0.000 0.410 39 P HA -0.011 nan 4.420 nan 0.000 0.229 39 P C -0.102 177.127 177.300 -0.118 0.000 1.150 39 P CA 0.735 63.699 63.100 -0.227 0.000 0.765 39 P CB 0.318 31.764 31.700 -0.423 0.000 0.783 40 A N -0.890 121.883 122.820 -0.079 0.000 2.493 40 A HA 0.566 4.886 4.320 -0.001 0.000 0.300 40 A C -1.154 176.417 177.584 -0.020 0.000 1.152 40 A CA -0.457 51.556 52.037 -0.039 0.000 0.643 40 A CB 0.224 19.208 19.000 -0.027 0.000 1.316 40 A HN -0.184 nan 8.150 nan 0.000 0.469 41 D N -0.280 120.113 120.400 -0.012 0.000 2.602 41 D HA 0.261 4.900 4.640 -0.001 0.000 0.265 41 D C -0.342 175.957 176.300 -0.002 0.000 1.454 41 D CA 0.515 54.512 54.000 -0.005 0.000 0.795 41 D CB 1.151 41.944 40.800 -0.010 0.000 1.140 41 D HN 0.459 nan 8.370 nan 0.000 0.486 42 T N 1.511 116.064 114.554 -0.001 0.000 2.837 42 T HA 0.370 4.720 4.350 -0.001 0.000 0.285 42 T C -2.633 172.072 174.700 0.009 0.000 0.984 42 T CA -2.293 59.810 62.100 0.005 0.000 1.049 42 T CB 1.401 70.272 68.868 0.004 0.000 0.947 42 T HN -0.218 nan 8.240 nan 0.000 0.472 43 P HA 0.291 nan 4.420 nan 0.000 0.249 43 P C -0.200 177.105 177.300 0.009 0.000 1.737 43 P CA 0.381 63.488 63.100 0.013 0.000 1.128 43 P CB 0.103 31.814 31.700 0.019 0.000 1.942 44 E N 0.184 120.389 120.200 0.009 0.000 2.321 44 E HA -0.050 4.300 4.350 -0.001 0.000 0.256 44 E C 1.175 177.783 176.600 0.014 0.000 1.101 44 E CA -0.276 56.130 56.400 0.010 0.000 1.790 44 E CB -0.402 29.304 29.700 0.009 0.000 3.331 44 E HN 0.135 nan 8.360 nan 0.000 1.027 45 E N 1.425 121.631 120.200 0.011 0.000 2.216 45 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 45 E C 2.017 178.626 176.600 0.015 0.000 0.988 45 E CA 0.294 56.701 56.400 0.013 0.000 0.834 45 E CB 0.257 29.960 29.700 0.006 0.000 0.772 45 E HN 0.162 nan 8.360 nan 0.000 0.479 46 L N 1.151 122.381 121.223 0.011 0.000 1.963 46 L HA -0.314 4.026 4.340 -0.001 0.000 0.220 46 L C 2.707 179.591 176.870 0.023 0.000 1.076 46 L CA 2.153 57.002 54.840 0.016 0.000 0.772 46 L CB -0.383 41.682 42.059 0.011 0.000 0.892 46 L HN 0.116 nan 8.230 nan 0.000 0.435 47 Q N 0.089 119.896 119.800 0.012 0.000 2.062 47 Q HA -0.272 4.068 4.340 -0.001 0.000 0.209 47 Q C 1.889 177.916 176.000 0.046 0.000 0.996 47 Q CA 2.533 58.346 55.803 0.016 0.000 0.859 47 Q CB -0.492 28.255 28.738 0.016 0.000 0.920 47 Q HN 0.606 nan 8.270 nan 0.000 0.415 48 N N -0.060 118.670 118.700 0.049 0.000 2.094 48 N HA -0.178 4.562 4.740 -0.001 0.000 0.191 48 N C 1.864 177.423 175.510 0.082 0.000 1.023 48 N CA 1.862 54.952 53.050 0.066 0.000 0.857 48 N CB -0.513 38.007 38.487 0.055 0.000 1.013 48 N HN 0.417 nan 8.380 nan 0.000 0.426 49 I N 1.443 122.059 120.570 0.076 0.000 2.353 49 I HA -0.140 4.030 4.170 -0.001 0.000 0.248 49 I C 2.201 178.422 176.117 0.172 0.000 1.119 49 I CA 0.766 62.133 61.300 0.112 0.000 1.417 49 I CB -0.369 37.679 38.000 0.081 0.000 1.078 49 I HN 0.094 nan 8.210 nan 0.000 0.421 50 I N -0.067 120.594 120.570 0.151 0.000 2.353 50 I HA 0.077 4.246 4.170 -0.001 0.000 0.248 50 I C 1.579 177.738 176.117 0.071 0.000 1.119 50 I CA 0.417 61.787 61.300 0.117 0.000 1.417 50 I CB -1.476 36.551 38.000 0.045 0.000 1.078 50 I HN 0.066 nan 8.210 nan 0.000 0.421 51 G N 2.167 111.017 108.800 0.083 0.000 2.491 51 G HA2 0.420 4.379 3.960 -0.001 0.000 0.238 51 G HA3 0.420 4.379 3.960 -0.001 0.000 0.238 51 G C -0.453 174.557 174.900 0.182 0.000 1.277 51 G CA -0.393 44.791 45.100 0.140 0.000 0.851 51 G HN 0.203 nan 8.290 nan 0.000 0.573 52 M N 0.892 120.643 119.600 0.251 0.000 2.472 52 M HA 0.333 4.813 4.480 -0.001 0.000 0.331 52 M C -0.317 176.145 176.300 0.270 0.000 1.170 52 M CA -0.623 54.815 55.300 0.229 0.000 1.009 52 M CB 2.258 34.985 32.600 0.212 0.000 1.672 52 M HN 0.547 nan 8.290 nan 0.000 0.453 53 D N -0.534 119.994 120.400 0.214 0.000 2.469 53 D HA 0.172 4.811 4.640 -0.001 0.000 0.215 53 D C -0.259 176.171 176.300 0.217 0.000 1.154 53 D CA -0.228 53.933 54.000 0.270 0.000 0.832 53 D CB 0.572 41.512 40.800 0.233 0.000 1.008 53 D HN 0.299 nan 8.370 nan 0.000 0.506 54 K N 1.057 121.497 120.400 0.067 0.000 2.543 54 K HA 0.316 4.636 4.320 -0.001 0.000 0.255 54 K C -3.171 173.322 176.600 -0.179 0.000 0.934 54 K CA -1.939 54.336 56.287 -0.019 0.000 0.810 54 K CB 1.967 34.499 32.500 0.052 0.000 1.315 54 K HN -0.288 nan 8.250 nan 0.000 0.433 55 P HA -0.010 nan 4.420 nan 0.000 0.264 55 P C -0.932 176.293 177.300 -0.126 0.000 1.179 55 P CA 0.003 62.925 63.100 -0.296 0.000 0.763 55 P CB 0.280 31.770 31.700 -0.350 0.000 0.806 56 L N -0.600 120.570 121.223 -0.089 0.000 2.251 56 L HA 0.758 5.097 4.340 -0.001 0.000 0.244 56 L C 0.273 177.137 176.870 -0.010 0.000 1.095 56 L CA -0.920 53.908 54.840 -0.019 0.000 0.910 56 L CB 0.200 42.284 42.059 0.042 0.000 1.516 56 L HN 0.132 nan 8.230 nan 0.000 0.429 57 T N -0.680 113.888 114.554 0.024 0.000 2.813 57 T HA 0.315 4.665 4.350 -0.001 0.000 0.297 57 T C 1.176 175.927 174.700 0.086 0.000 1.036 57 T CA -0.065 62.054 62.100 0.032 0.000 1.044 57 T CB 0.309 69.197 68.868 0.034 0.000 0.993 57 T HN 0.520 nan 8.240 nan 0.000 0.535 58 L N 4.121 125.392 121.223 0.081 0.000 2.013 58 L HA 0.025 4.364 4.340 -0.001 0.000 0.212 58 L C -0.650 176.331 176.870 0.185 0.000 1.073 58 L CA 2.144 57.083 54.840 0.165 0.000 0.753 58 L CB -1.768 40.370 42.059 0.131 0.000 0.890 58 L HN 0.592 nan 8.230 nan 0.000 0.432 59 P HA -0.159 nan 4.420 nan 0.000 0.216 59 P C 0.950 178.315 177.300 0.108 0.000 1.154 59 P CA 1.528 64.684 63.100 0.093 0.000 0.865 59 P CB -0.020 31.717 31.700 0.061 0.000 0.789 60 D N -1.846 118.626 120.400 0.121 0.000 2.149 60 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 60 D C 1.653 178.037 176.300 0.139 0.000 0.972 60 D CA 0.667 54.738 54.000 0.117 0.000 0.835 60 D CB -1.054 39.814 40.800 0.115 0.000 0.966 60 D HN 0.075 nan 8.370 nan 0.000 0.476 61 F N 1.625 121.597 119.950 0.036 0.000 2.043 61 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 61 F C 1.965 177.801 175.800 0.061 0.000 1.121 61 F CA 1.436 59.462 58.000 0.044 0.000 1.199 61 F CB -0.430 38.621 39.000 0.084 0.000 0.968 61 F HN -0.096 nan 8.300 nan 0.000 0.478 62 L N -0.222 121.018 121.223 0.028 0.000 2.265 62 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 62 L C 2.554 179.391 176.870 -0.055 0.000 1.117 62 L CA 0.957 55.790 54.840 -0.011 0.000 0.782 62 L CB -1.329 40.787 42.059 0.095 0.000 0.914 62 L HN 0.281 nan 8.230 nan 0.000 0.441 63 A N 0.749 123.509 122.820 -0.100 0.000 2.119 63 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 63 A C 2.354 179.663 177.584 -0.458 0.000 1.152 63 A CA 0.716 52.686 52.037 -0.111 0.000 0.708 63 A CB -0.205 18.819 19.000 0.040 0.000 0.805 63 A HN 0.411 nan 8.150 nan 0.000 0.460 64 K N -0.688 119.311 120.400 -0.668 0.000 2.155 64 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 64 K C 1.429 177.327 176.600 -1.171 0.000 1.052 64 K CA 1.141 56.671 56.287 -1.262 0.000 0.948 64 K CB -0.764 31.139 32.500 -0.997 0.000 0.728 64 K HN 0.384 nan 8.250 nan 0.000 0.448 65 F N 2.997 122.383 119.950 -0.940 0.000 2.192 65 F HA -0.172 4.354 4.527 -0.001 0.000 0.301 65 F C 1.555 176.662 175.800 -1.155 0.000 1.079 65 F CA 1.761 58.994 58.000 -1.280 0.000 1.303 65 F CB -0.369 38.080 39.000 -0.919 0.000 1.024 65 F HN 0.132 nan 8.300 nan 0.000 0.494 66 D N -1.238 118.925 120.400 -0.396 0.000 2.144 66 D HA -0.189 4.451 4.640 -0.001 0.000 0.200 66 D C 1.903 178.162 176.300 -0.068 0.000 0.978 66 D CA 1.522 55.447 54.000 -0.126 0.000 0.833 66 D CB -0.490 40.382 40.800 0.121 0.000 0.961 66 D HN 0.419 nan 8.370 nan 0.000 0.470 67 Y N -0.385 119.830 120.300 -0.142 0.000 2.145 67 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 67 Y C 2.325 178.175 175.900 -0.083 0.000 1.145 67 Y CA 0.922 58.978 58.100 -0.073 0.000 1.148 67 Y CB -0.937 37.525 38.460 0.003 0.000 0.981 67 Y HN 0.181 nan 8.280 nan 0.000 0.507 68 Y N -1.999 118.289 120.300 -0.020 0.000 2.479 68 Y HA 0.167 4.717 4.550 -0.001 0.000 0.283 68 Y C 2.042 177.850 175.900 -0.155 0.000 1.109 68 Y CA -0.313 57.755 58.100 -0.054 0.000 1.239 68 Y CB -0.787 37.642 38.460 -0.051 0.000 1.108 68 Y HN -0.094 nan 8.280 nan 0.000 0.548 69 M N 1.258 120.472 119.600 -0.644 0.000 2.143 69 M HA -0.126 4.354 4.480 -0.001 0.000 0.258 69 M C -0.691 175.400 176.300 -0.348 0.000 1.071 69 M CA 1.758 56.653 55.300 -0.675 0.000 1.088 69 M CB -2.242 29.379 32.600 -1.631 0.000 1.360 69 M HN 0.255 nan 8.290 nan 0.000 0.404 70 P HA 0.004 nan 4.420 nan 0.000 0.223 70 P C 1.252 178.569 177.300 0.027 0.000 1.151 70 P CA 1.518 64.608 63.100 -0.016 0.000 0.787 70 P CB -0.286 31.449 31.700 0.058 0.000 0.788 71 A N -0.239 122.605 122.820 0.039 0.000 1.933 71 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 71 A C 2.008 179.614 177.584 0.037 0.000 1.175 71 A CA 1.528 53.621 52.037 0.093 0.000 0.628 71 A CB -1.091 18.001 19.000 0.152 0.000 0.814 71 A HN 0.077 nan 8.150 nan 0.000 0.444 72 I N -1.095 119.456 120.570 -0.033 0.000 3.039 72 I HA 0.156 4.325 4.170 -0.001 0.000 0.270 72 I C 1.550 177.607 176.117 -0.100 0.000 1.150 72 I CA 0.644 61.855 61.300 -0.149 0.000 1.448 72 I CB -1.738 36.203 38.000 -0.099 0.000 1.197 72 I HN 0.234 nan 8.210 nan 0.000 0.450 73 A N 1.039 123.839 122.820 -0.032 0.000 2.531 73 A HA 0.375 4.694 4.320 -0.001 0.000 0.236 73 A C 1.482 179.089 177.584 0.038 0.000 1.062 73 A CA 1.059 53.116 52.037 0.033 0.000 0.760 73 A CB -0.337 18.755 19.000 0.154 0.000 0.995 73 A HN 0.816 nan 8.150 nan 0.000 0.501 74 G N -0.079 108.739 108.800 0.029 0.000 2.299 74 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.237 74 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.237 74 G C 0.659 175.561 174.900 0.002 0.000 1.027 74 G CA 0.520 45.635 45.100 0.024 0.000 0.619 74 G HN 2.023 nan 8.290 nan 0.000 0.513 75 C N 2.589 121.873 119.300 -0.027 0.000 2.239 75 C HA 0.732 5.192 4.460 -0.001 0.000 0.323 75 C C 2.124 177.080 174.990 -0.056 0.000 1.205 75 C CA -0.035 58.967 59.018 -0.026 0.000 1.584 75 C CB -0.307 27.403 27.740 -0.050 0.000 2.201 75 C HN 0.536 nan 8.230 nan 0.000 0.475 76 R N 1.812 122.299 120.500 -0.021 0.000 2.134 76 R HA -0.189 4.150 4.340 -0.001 0.000 0.248 76 R C 1.812 178.086 176.300 -0.043 0.000 1.143 76 R CA 2.468 58.548 56.100 -0.032 0.000 0.957 76 R CB -0.210 30.084 30.300 -0.009 0.000 0.867 76 R HN 0.797 nan 8.270 nan 0.000 0.441 77 D N 0.116 120.515 120.400 -0.002 0.000 2.104 77 D HA -0.128 4.512 4.640 -0.001 0.000 0.194 77 D C 1.774 178.060 176.300 -0.025 0.000 0.994 77 D CA 1.675 55.703 54.000 0.045 0.000 0.830 77 D CB -0.118 40.790 40.800 0.180 0.000 0.959 77 D HN 0.274 nan 8.370 nan 0.000 0.452 78 A N 0.482 123.133 122.820 -0.283 0.000 1.972 78 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 78 A C 2.495 179.891 177.584 -0.314 0.000 1.169 78 A CA 1.088 52.698 52.037 -0.710 0.000 0.635 78 A CB -0.606 17.651 19.000 -1.239 0.000 0.810 78 A HN 0.384 nan 8.150 nan 0.000 0.446 79 I N -0.636 119.818 120.570 -0.194 0.000 2.163 79 I HA -0.245 3.925 4.170 -0.001 0.000 0.240 79 I C 2.485 178.535 176.117 -0.112 0.000 1.081 79 I CA 1.909 63.122 61.300 -0.146 0.000 1.353 79 I CB -0.602 37.320 38.000 -0.129 0.000 1.054 79 I HN 0.322 nan 8.210 nan 0.000 0.407 80 K N 1.596 121.950 120.400 -0.077 0.000 2.032 80 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 80 K C 2.423 179.044 176.600 0.035 0.000 1.048 80 K CA 1.781 58.051 56.287 -0.028 0.000 0.927 80 K CB -0.161 32.326 32.500 -0.022 0.000 0.712 80 K HN 0.085 nan 8.250 nan 0.000 0.441 81 R N 1.252 121.771 120.500 0.032 0.000 2.117 81 R HA -0.151 4.189 4.340 -0.001 0.000 0.243 81 R C 2.252 178.621 176.300 0.116 0.000 1.143 81 R CA 2.005 58.164 56.100 0.099 0.000 0.968 81 R CB -0.579 29.792 30.300 0.119 0.000 0.863 81 R HN 0.532 nan 8.270 nan 0.000 0.444 82 I N -2.125 118.463 120.570 0.031 0.000 2.493 82 I HA 0.007 4.177 4.170 -0.001 0.000 0.254 82 I C 2.159 178.329 176.117 0.089 0.000 1.160 82 I CA 1.402 62.730 61.300 0.047 0.000 1.445 82 I CB -0.384 37.616 38.000 0.001 0.000 1.086 82 I HN 0.138 nan 8.210 nan 0.000 0.433 83 A N 0.689 123.546 122.820 0.062 0.000 1.874 83 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 83 A C 2.259 179.954 177.584 0.185 0.000 1.189 83 A CA 1.005 53.096 52.037 0.090 0.000 0.615 83 A CB -1.186 17.804 19.000 -0.016 0.000 0.830 83 A HN 0.517 nan 8.150 nan 0.000 0.443 84 Y N 1.457 121.811 120.300 0.090 0.000 2.003 84 Y HA -0.389 4.161 4.550 -0.001 0.000 0.261 84 Y C 2.425 178.412 175.900 0.145 0.000 1.211 84 Y CA 2.880 61.066 58.100 0.143 0.000 1.098 84 Y CB -0.193 38.337 38.460 0.117 0.000 0.925 84 Y HN 0.602 nan 8.280 nan 0.000 0.498 85 E N -0.889 119.361 120.200 0.083 0.000 2.435 85 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 85 E C 2.091 178.594 176.600 -0.163 0.000 1.029 85 E CA 0.471 56.799 56.400 -0.119 0.000 0.865 85 E CB -0.910 28.820 29.700 0.050 0.000 0.833 85 E HN 0.576 nan 8.360 nan 0.000 0.510 86 F N 2.353 122.227 119.950 -0.126 0.000 2.065 86 F HA -0.295 4.232 4.527 -0.001 0.000 0.298 86 F C 1.978 177.671 175.800 -0.178 0.000 1.112 86 F CA 2.184 60.114 58.000 -0.118 0.000 1.212 86 F CB -0.345 38.618 39.000 -0.063 0.000 0.975 86 F HN -0.100 nan 8.300 nan 0.000 0.476 87 V N 0.458 120.207 119.914 -0.275 0.000 2.332 87 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 87 V C 2.337 178.084 176.094 -0.579 0.000 1.055 87 V CA 2.260 64.340 62.300 -0.366 0.000 1.038 87 V CB -1.102 30.677 31.823 -0.075 0.000 0.651 87 V HN 0.463 nan 8.190 nan 0.000 0.450 88 E N 0.041 119.719 120.200 -0.870 0.000 2.086 88 E HA -0.316 4.034 4.350 -0.001 0.000 0.205 88 E C 2.198 178.405 176.600 -0.655 0.000 1.027 88 E CA 2.367 58.102 56.400 -1.108 0.000 0.830 88 E CB -0.230 28.687 29.700 -1.305 0.000 0.751 88 E HN 0.621 nan 8.360 nan 0.000 0.456 89 M N 0.073 119.350 119.600 -0.538 0.000 2.202 89 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 89 M C 2.046 178.104 176.300 -0.402 0.000 1.063 89 M CA 1.243 56.295 55.300 -0.414 0.000 1.097 89 M CB -0.100 32.276 32.600 -0.373 0.000 1.382 89 M HN -0.092 nan 8.290 nan 0.000 0.413 90 K N 0.486 120.568 120.400 -0.530 0.000 2.167 90 K HA 0.123 4.443 4.320 -0.001 0.000 0.203 90 K C 2.175 178.618 176.600 -0.263 0.000 1.052 90 K CA 1.283 57.332 56.287 -0.397 0.000 0.956 90 K CB -0.668 31.558 32.500 -0.455 0.000 0.735 90 K HN 0.321 nan 8.250 nan 0.000 0.451 91 A N 2.619 125.267 122.820 -0.287 0.000 1.948 91 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 91 A C 1.902 179.386 177.584 -0.168 0.000 1.177 91 A CA 1.705 53.631 52.037 -0.185 0.000 0.636 91 A CB -0.300 18.596 19.000 -0.174 0.000 0.815 91 A HN 0.289 nan 8.150 nan 0.000 0.449 92 K N -0.531 119.739 120.400 -0.217 0.000 2.365 92 K HA -0.024 4.296 4.320 -0.001 0.000 0.197 92 K C 0.285 176.800 176.600 -0.142 0.000 1.042 92 K CA 0.852 57.040 56.287 -0.165 0.000 0.987 92 K CB -0.154 32.246 32.500 -0.165 0.000 0.779 92 K HN 0.297 nan 8.250 nan 0.000 0.484 93 D N 1.031 121.340 120.400 -0.151 0.000 2.363 93 D HA 0.000 4.640 4.640 -0.001 0.000 0.226 93 D C 0.990 177.211 176.300 -0.133 0.000 1.020 93 D CA 0.646 54.568 54.000 -0.131 0.000 0.892 93 D CB 0.043 40.772 40.800 -0.119 0.000 0.900 93 D HN 0.428 nan 8.370 nan 0.000 0.531 94 G N 0.454 109.180 108.800 -0.124 0.000 2.198 94 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 94 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 94 G C 0.379 175.229 174.900 -0.083 0.000 1.025 94 G CA 0.253 45.286 45.100 -0.110 0.000 0.769 94 G HN 0.298 nan 8.290 nan 0.000 0.507 95 V N 0.761 120.629 119.914 -0.077 0.000 2.488 95 V HA 0.332 4.452 4.120 -0.001 0.000 0.277 95 V C 1.712 177.797 176.094 -0.015 0.000 1.046 95 V CA 0.268 62.545 62.300 -0.038 0.000 0.986 95 V CB 1.531 33.322 31.823 -0.054 0.000 0.989 95 V HN 0.811 nan 8.190 nan 0.000 0.475 96 V N 2.321 122.249 119.914 0.024 0.000 3.660 96 V HA 0.354 4.473 4.120 -0.001 0.000 0.276 96 V C 0.016 176.193 176.094 0.137 0.000 1.317 96 V CA 0.265 62.593 62.300 0.046 0.000 1.097 96 V CB -0.592 31.241 31.823 0.016 0.000 0.863 96 V HN 0.703 nan 8.190 nan 0.000 0.438 97 Y N -0.328 119.970 120.300 -0.003 0.000 2.399 97 Y HA 0.706 5.256 4.550 -0.001 0.000 0.327 97 Y C -1.436 174.487 175.900 0.039 0.000 1.111 97 Y CA -1.268 56.839 58.100 0.011 0.000 1.047 97 Y CB 1.996 40.449 38.460 -0.011 0.000 1.259 97 Y HN -0.057 nan 8.280 nan 0.000 0.434 98 V N 6.013 125.503 119.914 -0.706 0.000 2.841 98 V HA 0.582 4.702 4.120 -0.001 0.000 0.310 98 V C -1.494 174.239 176.094 -0.603 0.000 1.090 98 V CA -0.444 61.579 62.300 -0.461 0.000 0.930 98 V CB 2.189 33.987 31.823 -0.041 0.000 1.014 98 V HN 0.861 nan 8.190 nan 0.000 0.425 99 E N 3.971 123.953 120.200 -0.364 0.000 2.133 99 E HA 0.552 4.902 4.350 -0.001 0.000 0.274 99 E C -1.245 175.308 176.600 -0.080 0.000 0.930 99 E CA -0.403 55.884 56.400 -0.189 0.000 0.770 99 E CB 2.368 32.017 29.700 -0.085 0.000 1.104 99 E HN 0.537 nan 8.360 nan 0.000 0.403 100 V N 4.300 124.159 119.914 -0.091 0.000 2.581 100 V HA 0.621 4.741 4.120 -0.001 0.000 0.303 100 V C -0.804 175.225 176.094 -0.108 0.000 1.041 100 V CA -0.485 61.690 62.300 -0.208 0.000 0.907 100 V CB 1.425 32.876 31.823 -0.620 0.000 0.994 100 V HN 0.760 nan 8.190 nan 0.000 0.442 101 R N 5.036 125.466 120.500 -0.117 0.000 2.808 101 R HA 0.811 5.151 4.340 -0.001 0.000 0.272 101 R C -1.830 174.522 176.300 0.088 0.000 0.995 101 R CA -0.660 55.397 56.100 -0.072 0.000 0.917 101 R CB 2.065 32.222 30.300 -0.239 0.000 1.217 101 R HN 0.919 nan 8.270 nan 0.000 0.471 102 Y N -2.712 117.575 120.300 -0.023 0.000 2.687 102 Y HA 0.407 4.957 4.550 -0.001 0.000 0.338 102 Y C -1.684 174.268 175.900 0.087 0.000 1.189 102 Y CA -1.111 57.029 58.100 0.066 0.000 1.097 102 Y CB 1.139 39.614 38.460 0.025 0.000 1.342 102 Y HN 0.710 nan 8.280 nan 0.000 0.461 103 S N 3.323 119.064 115.700 0.070 0.000 2.452 103 S HA 0.447 4.917 4.470 -0.001 0.000 0.284 103 S C -1.865 172.815 174.600 0.135 0.000 1.171 103 S CA -1.509 56.716 58.200 0.041 0.000 1.064 103 S CB 1.029 64.328 63.200 0.165 0.000 0.967 103 S HN 0.595 nan 8.310 nan 0.000 0.484 104 P HA -0.066 nan 4.420 nan 0.000 0.217 104 P C 0.685 177.897 177.300 -0.147 0.000 1.151 104 P CA 1.316 64.454 63.100 0.063 0.000 0.828 104 P CB -0.158 31.500 31.700 -0.069 0.000 0.788 105 H N 0.058 118.952 119.070 -0.293 0.000 2.426 105 H HA -0.066 4.489 4.556 -0.001 0.000 0.298 105 H C 1.860 176.963 175.328 -0.375 0.000 1.107 105 H CA 0.963 56.651 56.048 -0.601 0.000 1.298 105 H CB -1.287 27.540 29.762 -1.558 0.000 1.377 105 H HN 0.094 nan 8.280 nan 0.000 0.519 106 L N -0.158 121.073 121.223 0.013 0.000 2.610 106 L HA -0.041 4.299 4.340 -0.001 0.000 0.232 106 L C 0.647 177.736 176.870 0.364 0.000 1.149 106 L CA 0.130 55.089 54.840 0.198 0.000 0.872 106 L CB 0.156 42.410 42.059 0.325 0.000 0.992 106 L HN 0.238 nan 8.230 nan 0.000 0.447 107 L N -1.021 120.306 121.223 0.174 0.000 3.016 107 L HA 0.411 4.751 4.340 -0.001 0.000 0.267 107 L C 0.848 177.755 176.870 0.061 0.000 1.182 107 L CA 0.051 54.978 54.840 0.144 0.000 0.997 107 L CB 0.193 42.299 42.059 0.078 0.000 1.354 107 L HN 0.007 nan 8.230 nan 0.000 0.569 108 A N 0.126 122.949 122.820 0.005 0.000 2.256 108 A HA 0.591 4.911 4.320 -0.001 0.000 0.318 108 A C 0.868 178.448 177.584 -0.008 0.000 1.103 108 A CA 0.075 52.082 52.037 -0.050 0.000 0.860 108 A CB 0.474 19.379 19.000 -0.158 0.000 1.182 108 A HN 0.280 nan 8.150 nan 0.000 0.501 109 N N -0.985 117.704 118.700 -0.018 0.000 2.082 109 N HA 0.099 4.838 4.740 -0.001 0.000 0.228 109 N C -0.594 174.916 175.510 0.000 0.000 1.341 109 N CA 0.710 53.767 53.050 0.011 0.000 0.873 109 N CB 0.920 39.427 38.487 0.034 0.000 1.137 109 N HN 0.529 nan 8.380 nan 0.000 0.505 110 S N 0.131 115.817 115.700 -0.024 0.000 2.537 110 S HA 0.387 4.856 4.470 -0.001 0.000 0.270 110 S C -0.984 173.592 174.600 -0.039 0.000 1.142 110 S CA -0.460 57.728 58.200 -0.019 0.000 0.870 110 S CB 0.776 63.966 63.200 -0.017 0.000 1.112 110 S HN 0.183 nan 8.310 nan 0.000 0.466 111 K N 0.436 120.824 120.400 -0.020 0.000 3.071 111 K HA -0.168 4.152 4.320 -0.001 0.000 0.262 111 K C -0.832 175.750 176.600 -0.031 0.000 0.977 111 K CA 0.933 57.209 56.287 -0.019 0.000 0.721 111 K CB -1.570 30.913 32.500 -0.028 0.000 1.293 111 K HN 0.575 nan 8.250 nan 0.000 0.475 112 V N 0.342 120.249 119.914 -0.012 0.000 2.655 112 V HA 0.348 4.467 4.120 -0.001 0.000 0.301 112 V C -1.138 175.037 176.094 0.135 0.000 1.082 112 V CA -0.673 61.627 62.300 0.000 0.000 0.899 112 V CB 1.891 33.625 31.823 -0.148 0.000 1.014 112 V HN 0.211 nan 8.190 nan 0.000 0.429 113 E N 7.020 127.397 120.200 0.294 0.000 2.212 113 E HA 0.616 4.966 4.350 -0.001 0.000 0.268 113 E C -2.714 174.096 176.600 0.351 0.000 0.902 113 E CA -2.001 54.555 56.400 0.260 0.000 0.779 113 E CB 2.656 32.445 29.700 0.148 0.000 1.172 113 E HN 0.586 nan 8.360 nan 0.000 0.409 114 P HA 0.183 nan 4.420 nan 0.000 0.272 114 P C -0.016 177.370 177.300 0.143 0.000 1.223 114 P CA -0.095 63.078 63.100 0.122 0.000 0.784 114 P CB 0.464 32.195 31.700 0.052 0.000 0.923 115 I N 3.505 124.119 120.570 0.074 0.000 2.598 115 I HA 0.077 4.246 4.170 -0.001 0.000 0.284 115 I C -1.487 174.616 176.117 -0.024 0.000 1.140 115 I CA -1.581 59.739 61.300 0.034 0.000 1.420 115 I CB -0.445 37.574 38.000 0.031 0.000 1.387 115 I HN 0.244 nan 8.210 nan 0.000 0.553 116 P HA -0.086 nan 4.420 nan 0.000 0.268 116 P C -0.719 176.412 177.300 -0.282 0.000 1.205 116 P CA -0.015 62.837 63.100 -0.414 0.000 0.771 116 P CB 0.207 31.535 31.700 -0.621 0.000 0.858 117 W N 0.997 122.329 121.300 0.053 0.000 3.750 117 W HA -0.240 4.419 4.660 -0.001 0.000 0.329 117 W C 0.483 177.022 176.519 0.033 0.000 1.247 117 W CA 0.397 57.758 57.345 0.028 0.000 0.698 117 W CB -3.267 26.201 29.460 0.014 0.000 2.324 117 W HN 0.527 nan 8.180 nan 0.000 1.357 118 N N -1.333 117.457 118.700 0.150 0.000 2.678 118 N HA -0.276 4.463 4.740 -0.001 0.000 0.250 118 N C 0.326 175.909 175.510 0.121 0.000 1.136 118 N CA 1.459 54.578 53.050 0.116 0.000 0.757 118 N CB -0.792 37.762 38.487 0.112 0.000 1.135 118 N HN 0.563 nan 8.380 nan 0.000 0.565 119 Q N 0.314 120.204 119.800 0.149 0.000 2.361 119 Q HA 0.408 4.747 4.340 -0.001 0.000 0.276 119 Q C 0.487 176.536 176.000 0.082 0.000 1.022 119 Q CA 0.404 56.282 55.803 0.125 0.000 0.898 119 Q CB 0.617 29.442 28.738 0.144 0.000 1.246 119 Q HN 0.406 nan 8.270 nan 0.000 0.410 120 A N 2.121 124.983 122.820 0.070 0.000 2.313 120 A HA 0.127 4.447 4.320 -0.001 0.000 0.261 120 A C -0.046 177.566 177.584 0.046 0.000 1.090 120 A CA -0.464 51.605 52.037 0.053 0.000 0.807 120 A CB 0.363 19.390 19.000 0.045 0.000 1.055 120 A HN 0.816 nan 8.150 nan 0.000 0.492 121 E N 0.271 120.493 120.200 0.037 0.000 2.452 121 E HA 0.354 4.704 4.350 -0.001 0.000 0.261 121 E C 0.615 177.232 176.600 0.028 0.000 0.987 121 E CA 0.545 56.963 56.400 0.030 0.000 0.926 121 E CB 0.361 30.076 29.700 0.025 0.000 0.934 121 E HN 0.707 nan 8.360 nan 0.000 0.452 122 G N 2.639 111.454 108.800 0.025 0.000 3.234 122 G HA2 0.146 4.106 3.960 -0.001 0.000 0.159 122 G HA3 0.146 4.106 3.960 -0.001 0.000 0.159 122 G C -0.445 174.464 174.900 0.014 0.000 1.175 122 G CA 0.153 45.267 45.100 0.022 0.000 0.900 122 G HN 0.736 nan 8.290 nan 0.000 0.621 123 D N -0.588 119.818 120.400 0.010 0.000 2.673 123 D HA 0.095 4.735 4.640 -0.001 0.000 0.278 123 D C -0.249 176.049 176.300 -0.005 0.000 1.393 123 D CA -0.287 53.715 54.000 0.003 0.000 0.805 123 D CB 0.268 41.071 40.800 0.005 0.000 1.110 123 D HN 0.146 nan 8.370 nan 0.000 0.476 124 L N 2.936 124.155 121.223 -0.008 0.000 2.268 124 L HA 0.299 4.638 4.340 -0.001 0.000 0.289 124 L C 0.136 176.982 176.870 -0.040 0.000 1.064 124 L CA 0.279 55.107 54.840 -0.020 0.000 0.824 124 L CB 0.819 42.868 42.059 -0.017 0.000 1.202 124 L HN 0.132 nan 8.230 nan 0.000 0.433 125 T N 2.911 117.435 114.554 -0.050 0.000 2.913 125 T HA 0.377 4.727 4.350 -0.001 0.000 0.287 125 T C -1.631 172.991 174.700 -0.130 0.000 1.008 125 T CA -1.603 60.447 62.100 -0.083 0.000 1.067 125 T CB 1.374 70.204 68.868 -0.062 0.000 0.996 125 T HN 0.398 nan 8.240 nan 0.000 0.513 126 P HA -0.175 nan 4.420 nan 0.000 0.216 126 P C 1.284 178.475 177.300 -0.183 0.000 1.157 126 P CA 1.265 64.166 63.100 -0.332 0.000 0.880 126 P CB -0.018 31.221 31.700 -0.769 0.000 0.791 127 D N -0.174 120.160 120.400 -0.111 0.000 2.117 127 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 127 D C 1.860 178.178 176.300 0.030 0.000 0.987 127 D CA 1.134 55.157 54.000 0.039 0.000 0.829 127 D CB -0.303 40.541 40.800 0.072 0.000 0.961 127 D HN 0.163 nan 8.370 nan 0.000 0.460 128 E N -0.051 120.141 120.200 -0.015 0.000 2.110 128 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 128 E C 2.373 178.927 176.600 -0.076 0.000 0.988 128 E CA 0.366 56.746 56.400 -0.033 0.000 0.804 128 E CB 0.144 29.833 29.700 -0.019 0.000 0.745 128 E HN 0.171 nan 8.360 nan 0.000 0.458 129 V N 0.947 120.812 119.914 -0.082 0.000 2.278 129 V HA -0.303 3.816 4.120 -0.001 0.000 0.251 129 V C 2.465 178.493 176.094 -0.111 0.000 1.062 129 V CA 1.642 63.892 62.300 -0.083 0.000 1.038 129 V CB -0.538 31.255 31.823 -0.050 0.000 0.646 129 V HN 0.135 nan 8.190 nan 0.000 0.447 130 V N -0.775 119.060 119.914 -0.132 0.000 2.343 130 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 130 V C 2.621 178.446 176.094 -0.449 0.000 1.051 130 V CA 2.230 64.390 62.300 -0.233 0.000 1.036 130 V CB -0.660 30.932 31.823 -0.385 0.000 0.654 130 V HN 0.629 nan 8.190 nan 0.000 0.451 131 S N -0.064 115.320 115.700 -0.527 0.000 2.369 131 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 131 S C 1.932 176.419 174.600 -0.189 0.000 1.043 131 S CA 2.249 60.228 58.200 -0.368 0.000 1.074 131 S CB -0.395 62.709 63.200 -0.160 0.000 0.962 131 S HN 0.493 nan 8.310 nan 0.000 0.433 132 L N 0.924 122.062 121.223 -0.141 0.000 2.083 132 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 132 L C 2.507 179.308 176.870 -0.116 0.000 1.083 132 L CA 0.889 55.666 54.840 -0.104 0.000 0.752 132 L CB -0.629 41.376 42.059 -0.090 0.000 0.899 132 L HN 0.211 nan 8.230 nan 0.000 0.433 133 V N 0.262 120.067 119.914 -0.181 0.000 2.332 133 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 133 V C 2.099 178.122 176.094 -0.118 0.000 1.055 133 V CA 2.246 64.417 62.300 -0.216 0.000 1.038 133 V CB -0.824 30.732 31.823 -0.446 0.000 0.651 133 V HN 0.517 nan 8.190 nan 0.000 0.450 134 N N -0.357 118.268 118.700 -0.123 0.000 2.013 134 N HA -0.271 4.469 4.740 -0.001 0.000 0.195 134 N C 1.915 177.420 175.510 -0.008 0.000 1.051 134 N CA 1.732 54.743 53.050 -0.065 0.000 0.851 134 N CB -0.235 38.189 38.487 -0.105 0.000 1.044 134 N HN 0.560 nan 8.380 nan 0.000 0.422 135 Q N 0.033 119.822 119.800 -0.018 0.000 2.065 135 Q HA -0.223 4.117 4.340 -0.001 0.000 0.213 135 Q C 2.330 178.366 176.000 0.060 0.000 1.012 135 Q CA 1.833 57.645 55.803 0.016 0.000 0.876 135 Q CB -0.582 28.154 28.738 -0.003 0.000 0.954 135 Q HN 0.510 nan 8.270 nan 0.000 0.413 136 G N 0.498 109.333 108.800 0.058 0.000 2.442 136 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 136 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 136 G C 1.266 176.291 174.900 0.208 0.000 1.141 136 G CA 0.606 45.802 45.100 0.160 0.000 0.763 136 G HN 0.106 nan 8.290 nan 0.000 0.554 137 L N 0.411 121.703 121.223 0.115 0.000 2.093 137 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 137 L C 2.902 179.852 176.870 0.133 0.000 1.085 137 L CA 1.277 56.196 54.840 0.130 0.000 0.755 137 L CB -1.379 40.733 42.059 0.090 0.000 0.904 137 L HN 0.356 nan 8.230 nan 0.000 0.435 138 Q N -0.521 119.345 119.800 0.109 0.000 2.046 138 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 138 Q C 2.108 178.173 176.000 0.110 0.000 0.975 138 Q CA 1.379 57.240 55.803 0.097 0.000 0.836 138 Q CB -0.059 28.722 28.738 0.072 0.000 0.896 138 Q HN 0.514 nan 8.270 nan 0.000 0.428 139 E N -0.247 120.033 120.200 0.134 0.000 2.160 139 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 139 E C 1.917 178.661 176.600 0.241 0.000 0.991 139 E CA 0.898 57.390 56.400 0.153 0.000 0.810 139 E CB -0.133 29.637 29.700 0.118 0.000 0.742 139 E HN 0.466 nan 8.360 nan 0.000 0.466 140 G N 1.000 109.976 108.800 0.293 0.000 2.430 140 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 140 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 140 G C 1.347 176.340 174.900 0.155 0.000 1.146 140 G CA 0.637 45.855 45.100 0.196 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.537 141 E N 0.632 120.907 120.200 0.126 0.000 2.038 141 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 141 E C 2.668 179.303 176.600 0.057 0.000 1.000 141 E CA 1.038 57.496 56.400 0.097 0.000 0.803 141 E CB -0.023 29.733 29.700 0.094 0.000 0.750 141 E HN 0.120 nan 8.360 nan 0.000 0.448 142 R N 1.118 121.643 120.500 0.042 0.000 2.133 142 R HA -0.195 4.145 4.340 -0.001 0.000 0.245 142 R C 1.824 178.081 176.300 -0.070 0.000 1.137 142 R CA 1.923 58.023 56.100 -0.001 0.000 0.947 142 R CB -1.260 29.043 30.300 0.004 0.000 0.865 142 R HN 0.428 nan 8.270 nan 0.000 0.437 143 D N -0.808 119.487 120.400 -0.174 0.000 2.213 143 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 143 D C 1.442 177.434 176.300 -0.513 0.000 0.961 143 D CA 0.872 54.601 54.000 -0.452 0.000 0.853 143 D CB -0.060 40.286 40.800 -0.756 0.000 0.967 143 D HN 0.287 nan 8.370 nan 0.000 0.496 144 F N -0.894 119.040 119.950 -0.026 0.000 2.706 144 F HA 0.345 4.872 4.527 -0.000 0.000 0.313 144 F C 1.481 177.250 175.800 -0.051 0.000 1.096 144 F CA -0.091 57.873 58.000 -0.060 0.000 1.219 144 F CB 0.941 39.862 39.000 -0.132 0.000 1.051 144 F HN -0.040 nan 8.300 nan 0.000 0.568 145 G N 1.400 110.260 108.800 0.099 0.000 2.149 145 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.235 145 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.235 145 G C -0.504 174.427 174.900 0.053 0.000 1.018 145 G CA -0.059 45.075 45.100 0.057 0.000 0.728 145 G HN 0.151 nan 8.290 nan 0.000 0.508 146 V N 0.423 120.375 119.914 0.064 0.000 2.487 146 V HA 0.500 4.619 4.120 -0.001 0.000 0.298 146 V C 0.579 176.721 176.094 0.080 0.000 1.028 146 V CA -1.028 61.301 62.300 0.049 0.000 0.860 146 V CB 1.851 33.676 31.823 0.004 0.000 0.991 146 V HN 0.397 nan 8.190 nan 0.000 0.427 147 K N 3.458 123.932 120.400 0.123 0.000 2.322 147 K HA 0.609 4.929 4.320 -0.001 0.000 0.283 147 K C -1.242 175.459 176.600 0.168 0.000 1.042 147 K CA -0.165 56.239 56.287 0.195 0.000 0.958 147 K CB 1.123 33.789 32.500 0.276 0.000 0.984 147 K HN 0.494 nan 8.250 nan 0.000 0.473 148 V N 5.462 125.456 119.914 0.134 0.000 2.668 148 V HA 0.456 4.576 4.120 -0.001 0.000 0.304 148 V C -0.815 175.335 176.094 0.093 0.000 1.071 148 V CA -0.990 61.334 62.300 0.040 0.000 0.894 148 V CB 1.783 33.667 31.823 0.101 0.000 1.008 148 V HN 0.813 nan 8.190 nan 0.000 0.425 149 R N 2.160 122.683 120.500 0.037 0.000 2.919 149 R HA 0.852 5.192 4.340 -0.001 0.000 0.260 149 R C -0.334 176.000 176.300 0.056 0.000 1.067 149 R CA -0.805 55.357 56.100 0.103 0.000 1.003 149 R CB 1.952 32.368 30.300 0.193 0.000 1.192 149 R HN 0.828 nan 8.270 nan 0.000 0.488 150 S N -0.410 115.342 115.700 0.087 0.000 2.634 150 S HA 0.767 5.237 4.470 -0.001 0.000 0.296 150 S C -0.210 174.432 174.600 0.070 0.000 1.104 150 S CA -0.818 57.429 58.200 0.080 0.000 0.920 150 S CB 1.533 64.826 63.200 0.155 0.000 1.111 150 S HN 0.436 nan 8.310 nan 0.000 0.493 151 I N 1.304 121.882 120.570 0.013 0.000 2.499 151 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 151 I C -1.019 174.987 176.117 -0.184 0.000 1.048 151 I CA -0.780 60.502 61.300 -0.030 0.000 1.062 151 I CB 1.830 39.844 38.000 0.024 0.000 1.238 151 I HN 0.489 nan 8.210 nan 0.000 0.426 152 L N 5.074 126.181 121.223 -0.193 0.000 2.292 152 L HA 0.435 4.774 4.340 -0.001 0.000 0.284 152 L C -0.677 176.105 176.870 -0.147 0.000 1.065 152 L CA -0.571 54.085 54.840 -0.307 0.000 0.806 152 L CB 1.461 43.402 42.059 -0.197 0.000 1.175 152 L HN 0.606 nan 8.230 nan 0.000 0.431 153 C N 2.305 121.529 119.300 -0.126 0.000 2.285 153 C HA 0.356 4.816 4.460 -0.001 0.000 0.335 153 C C 0.831 175.861 174.990 0.067 0.000 1.267 153 C CA -1.061 57.962 59.018 0.008 0.000 1.762 153 C CB 0.083 27.846 27.740 0.039 0.000 2.365 153 C HN 0.838 nan 8.230 nan 0.000 0.527 154 C N 4.672 124.032 119.300 0.099 0.000 2.745 154 C HA 0.347 4.807 4.460 -0.001 0.000 0.387 154 C C 0.422 175.454 174.990 0.069 0.000 1.312 154 C CA -0.330 58.765 59.018 0.128 0.000 2.204 154 C CB -0.270 27.569 27.740 0.165 0.000 2.686 154 C HN 0.723 nan 8.230 nan 0.000 0.705 155 M N 2.108 121.741 119.600 0.054 0.000 2.190 155 M HA 0.301 4.781 4.480 -0.001 0.000 0.312 155 M C 1.073 177.333 176.300 -0.067 0.000 0.990 155 M CA -0.452 54.826 55.300 -0.037 0.000 0.927 155 M CB 1.483 33.994 32.600 -0.148 0.000 1.571 155 M HN 0.711 nan 8.290 nan 0.000 0.427 156 R N 1.777 122.253 120.500 -0.041 0.000 2.227 156 R HA -0.232 4.107 4.340 -0.001 0.000 0.259 156 R C 1.616 178.135 176.300 0.365 0.000 1.139 156 R CA 2.338 58.479 56.100 0.068 0.000 0.969 156 R CB -1.043 29.278 30.300 0.035 0.000 0.903 156 R HN 0.799 nan 8.270 nan 0.000 0.452 157 H N -0.164 118.968 119.070 0.103 0.000 2.555 157 H HA 0.110 4.666 4.556 -0.000 0.000 0.269 157 H C -0.163 175.096 175.328 -0.116 0.000 0.988 157 H CA 0.356 56.436 56.048 0.053 0.000 1.178 157 H CB 0.327 30.059 29.762 -0.049 0.000 1.373 157 H HN 0.159 nan 8.280 nan 0.000 0.588 158 Q N 1.391 120.870 119.800 -0.535 0.000 3.090 158 Q HA 0.206 4.546 4.340 -0.001 0.000 0.241 158 Q C -2.292 173.395 176.000 -0.521 0.000 0.958 158 Q CA -1.659 53.686 55.803 -0.763 0.000 0.715 158 Q CB 2.238 29.951 28.738 -1.708 0.000 1.298 158 Q HN 0.298 nan 8.270 nan 0.000 0.468 159 P HA -0.135 nan 4.420 nan 0.000 0.226 159 P C 1.324 178.438 177.300 -0.309 0.000 1.153 159 P CA 0.993 63.788 63.100 -0.509 0.000 0.777 159 P CB 0.247 31.538 31.700 -0.681 0.000 0.794 160 S N -2.324 113.171 115.700 -0.341 0.000 2.469 160 S HA -0.124 4.345 4.470 -0.001 0.000 0.238 160 S C 1.464 176.040 174.600 -0.039 0.000 0.998 160 S CA 0.425 58.502 58.200 -0.205 0.000 0.957 160 S CB -1.168 61.913 63.200 -0.199 0.000 0.764 160 S HN 0.101 nan 8.310 nan 0.000 0.514 161 W N 2.056 123.234 121.300 -0.203 0.000 3.003 161 W HA 0.442 5.102 4.660 -0.001 0.000 0.257 161 W C 2.226 178.662 176.519 -0.138 0.000 1.308 161 W CA -0.754 56.416 57.345 -0.292 0.000 1.529 161 W CB -1.157 27.872 29.460 -0.718 0.000 1.115 161 W HN 0.326 nan 8.180 nan 0.000 0.659 162 S N 0.204 115.994 115.700 0.150 0.000 2.406 162 S HA -0.157 4.313 4.470 -0.001 0.000 0.228 162 S C 2.071 176.754 174.600 0.138 0.000 1.020 162 S CA 1.584 59.896 58.200 0.186 0.000 0.965 162 S CB -0.428 62.949 63.200 0.295 0.000 0.798 162 S HN 0.299 nan 8.310 nan 0.000 0.488 163 S N 1.856 117.620 115.700 0.106 0.000 2.402 163 S HA -0.061 4.408 4.470 -0.001 0.000 0.229 163 S C 1.625 176.277 174.600 0.087 0.000 1.021 163 S CA 0.805 59.053 58.200 0.080 0.000 0.974 163 S CB -0.372 62.859 63.200 0.053 0.000 0.800 163 S HN 0.504 nan 8.310 nan 0.000 0.484 164 E N 0.854 121.135 120.200 0.135 0.000 2.072 164 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 164 E C 2.107 178.801 176.600 0.156 0.000 0.985 164 E CA 1.250 57.742 56.400 0.154 0.000 0.801 164 E CB -0.368 29.488 29.700 0.260 0.000 0.750 164 E HN 0.414 nan 8.360 nan 0.000 0.452 165 V N 1.317 121.353 119.914 0.205 0.000 2.220 165 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 165 V C 2.602 178.724 176.094 0.047 0.000 1.056 165 V CA 2.160 64.543 62.300 0.138 0.000 1.016 165 V CB -1.034 30.864 31.823 0.126 0.000 0.639 165 V HN 0.274 nan 8.190 nan 0.000 0.446 166 V N -1.417 118.508 119.914 0.018 0.000 2.324 166 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 166 V C 2.396 178.479 176.094 -0.018 0.000 1.060 166 V CA 2.115 64.394 62.300 -0.034 0.000 1.042 166 V CB -1.037 30.753 31.823 -0.054 0.000 0.650 166 V HN 0.503 nan 8.190 nan 0.000 0.450 167 E N 0.468 120.671 120.200 0.005 0.000 2.118 167 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 167 E C 2.203 178.796 176.600 -0.012 0.000 0.992 167 E CA 1.217 57.612 56.400 -0.008 0.000 0.804 167 E CB -0.457 29.244 29.700 0.001 0.000 0.741 167 E HN 0.461 nan 8.360 nan 0.000 0.458 168 L N 0.707 121.949 121.223 0.032 0.000 2.017 168 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 168 L C 2.590 179.529 176.870 0.114 0.000 1.073 168 L CA 1.189 56.086 54.840 0.096 0.000 0.745 168 L CB -1.496 40.638 42.059 0.125 0.000 0.894 168 L HN 0.199 nan 8.230 nan 0.000 0.432 169 C N -0.295 119.035 119.300 0.050 0.000 2.385 169 C HA -0.253 4.206 4.460 -0.001 0.000 0.275 169 C C 2.754 177.742 174.990 -0.003 0.000 1.199 169 C CA 0.933 59.960 59.018 0.016 0.000 1.782 169 C CB -0.905 26.804 27.740 -0.051 0.000 2.068 169 C HN 0.477 nan 8.230 nan 0.000 0.471 170 K N 0.533 120.913 120.400 -0.034 0.000 2.103 170 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 170 K C 2.232 178.787 176.600 -0.076 0.000 1.052 170 K CA 0.974 57.229 56.287 -0.053 0.000 0.945 170 K CB -0.246 32.217 32.500 -0.061 0.000 0.722 170 K HN 0.527 nan 8.250 nan 0.000 0.443 171 K N 0.423 120.744 120.400 -0.131 0.000 2.057 171 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 171 K C 0.717 177.118 176.600 -0.331 0.000 1.050 171 K CA 1.386 57.501 56.287 -0.287 0.000 0.935 171 K CB 0.038 32.264 32.500 -0.457 0.000 0.715 171 K HN 0.096 nan 8.250 nan 0.000 0.439 172 Y N 2.247 122.546 120.300 -0.002 0.000 2.645 172 Y HA 0.165 4.715 4.550 -0.001 0.000 0.307 172 Y C -0.177 175.732 175.900 0.016 0.000 1.151 172 Y CA -0.646 57.460 58.100 0.011 0.000 1.291 172 Y CB -0.059 38.412 38.460 0.019 0.000 1.135 172 Y HN 0.050 nan 8.280 nan 0.000 0.523 173 R N -0.104 120.445 120.500 0.083 0.000 2.679 173 R HA -0.019 4.321 4.340 -0.001 0.000 0.268 173 R C 0.731 177.076 176.300 0.075 0.000 1.044 173 R CA -0.329 55.808 56.100 0.061 0.000 1.105 173 R CB 0.181 30.488 30.300 0.012 0.000 0.989 173 R HN 0.334 nan 8.270 nan 0.000 0.447 174 E N 0.700 120.948 120.200 0.081 0.000 2.135 174 E HA -0.301 4.048 4.350 -0.001 0.000 0.219 174 E C -0.221 176.442 176.600 0.106 0.000 1.516 174 E CA 0.879 57.339 56.400 0.100 0.000 0.828 174 E CB -0.174 29.584 29.700 0.096 0.000 1.087 174 E HN 0.513 nan 8.360 nan 0.000 0.514 175 Q N -0.720 119.152 119.800 0.121 0.000 2.375 175 Q HA 0.052 4.391 4.340 -0.001 0.000 0.316 175 Q C 0.562 176.643 176.000 0.135 0.000 0.927 175 Q CA 0.225 56.107 55.803 0.132 0.000 1.029 175 Q CB 0.580 29.427 28.738 0.183 0.000 1.202 175 Q HN 0.269 nan 8.270 nan 0.000 0.431 176 T N -4.553 110.066 114.554 0.109 0.000 3.129 176 T HA 0.156 4.506 4.350 -0.001 0.000 0.267 176 T C 0.399 175.170 174.700 0.118 0.000 1.018 176 T CA -0.355 61.811 62.100 0.110 0.000 0.903 176 T CB 0.393 69.317 68.868 0.094 0.000 1.067 176 T HN 0.136 nan 8.240 nan 0.000 0.549 177 V N 3.098 123.086 119.914 0.124 0.000 2.479 177 V HA 0.425 4.545 4.120 -0.001 0.000 0.281 177 V C 1.083 177.235 176.094 0.096 0.000 1.031 177 V CA 0.169 62.533 62.300 0.107 0.000 1.038 177 V CB 0.675 32.555 31.823 0.096 0.000 0.981 177 V HN 0.465 nan 8.190 nan 0.000 0.478 178 V N 3.505 123.481 119.914 0.104 0.000 3.477 178 V HA 0.873 4.993 4.120 -0.001 0.000 0.297 178 V C 0.487 176.589 176.094 0.014 0.000 1.433 178 V CA 0.512 62.880 62.300 0.113 0.000 1.052 178 V CB -0.464 31.484 31.823 0.207 0.000 0.895 178 V HN 1.548 nan 8.190 nan 0.000 0.438 179 A N 0.098 122.896 122.820 -0.038 0.000 2.601 179 A HA 0.803 5.122 4.320 -0.001 0.000 0.291 179 A C -1.521 175.988 177.584 -0.125 0.000 1.075 179 A CA -0.413 51.510 52.037 -0.190 0.000 0.671 179 A CB 1.712 20.580 19.000 -0.219 0.000 1.277 179 A HN 0.456 nan 8.150 nan 0.000 0.417 180 I N 0.377 120.828 120.570 -0.198 0.000 2.607 180 I HA 0.694 4.863 4.170 -0.001 0.000 0.305 180 I C -0.959 175.120 176.117 -0.064 0.000 0.995 180 I CA -0.314 60.875 61.300 -0.186 0.000 1.148 180 I CB 1.679 39.456 38.000 -0.372 0.000 1.323 180 I HN 0.815 nan 8.210 nan 0.000 0.461 181 D N 4.897 125.319 120.400 0.037 0.000 2.531 181 D HA 0.518 5.158 4.640 -0.001 0.000 0.244 181 D C -1.825 174.627 176.300 0.254 0.000 1.090 181 D CA -0.452 53.661 54.000 0.188 0.000 0.989 181 D CB 2.095 42.977 40.800 0.135 0.000 1.433 181 D HN 0.413 nan 8.370 nan 0.000 0.492 182 L N 1.833 123.218 121.223 0.271 0.000 2.406 182 L HA 0.863 5.203 4.340 -0.001 0.000 0.270 182 L C -1.356 175.555 176.870 0.069 0.000 0.982 182 L CA -0.162 54.741 54.840 0.105 0.000 0.843 182 L CB 0.817 42.846 42.059 -0.050 0.000 1.225 182 L HN 0.557 nan 8.230 nan 0.000 0.412 183 A N 2.879 125.679 122.820 -0.034 0.000 2.483 183 A HA 1.054 5.374 4.320 -0.001 0.000 0.286 183 A C 0.217 177.752 177.584 -0.082 0.000 1.207 183 A CA -0.164 51.749 52.037 -0.206 0.000 0.764 183 A CB 1.018 19.949 19.000 -0.116 0.000 1.341 183 A HN 1.798 nan 8.150 nan 0.000 0.428 184 G N -0.488 108.272 108.800 -0.067 0.000 2.428 184 G HA2 0.209 4.169 3.960 -0.001 0.000 0.202 184 G HA3 0.209 4.169 3.960 -0.001 0.000 0.202 184 G C -0.942 173.978 174.900 0.035 0.000 1.247 184 G CA 0.101 45.226 45.100 0.042 0.000 1.020 184 G HN 1.267 nan 8.290 nan 0.000 0.529 185 D N 1.280 121.713 120.400 0.056 0.000 2.374 185 D HA 0.382 5.022 4.640 -0.001 0.000 0.240 185 D C 1.652 177.952 176.300 0.001 0.000 1.229 185 D CA 0.401 54.419 54.000 0.029 0.000 0.895 185 D CB 0.467 41.278 40.800 0.019 0.000 1.046 185 D HN 0.618 nan 8.370 nan 0.000 0.498 186 E N 0.872 121.069 120.200 -0.005 0.000 2.511 186 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 186 E C 0.901 177.471 176.600 -0.051 0.000 1.066 186 E CA 0.516 56.897 56.400 -0.033 0.000 0.871 186 E CB -0.147 29.549 29.700 -0.006 0.000 0.863 186 E HN 0.392 nan 8.360 nan 0.000 0.520 187 T N -0.966 113.565 114.554 -0.038 0.000 3.081 187 T HA 0.177 4.527 4.350 -0.001 0.000 0.250 187 T C 0.947 175.625 174.700 -0.037 0.000 1.100 187 T CA -0.442 61.631 62.100 -0.045 0.000 1.038 187 T CB -0.493 68.353 68.868 -0.036 0.000 0.962 187 T HN 0.110 nan 8.240 nan 0.000 0.516 188 I N 3.024 123.578 120.570 -0.026 0.000 2.978 188 I HA -0.060 4.110 4.170 -0.001 0.000 0.293 188 I C 0.841 176.928 176.117 -0.050 0.000 1.218 188 I CA 0.214 61.513 61.300 -0.003 0.000 1.393 188 I CB -0.117 37.908 38.000 0.043 0.000 1.394 188 I HN 0.395 nan 8.210 nan 0.000 0.541 189 E N 6.085 126.286 120.200 0.002 0.000 3.025 189 E HA -0.100 4.250 4.350 -0.001 0.000 0.248 189 E C 1.322 177.919 176.600 -0.005 0.000 0.938 189 E CA 0.896 57.299 56.400 0.005 0.000 0.958 189 E CB 0.125 29.849 29.700 0.041 0.000 0.898 189 E HN 0.896 nan 8.360 nan 0.000 0.537 190 G N 3.263 112.017 108.800 -0.078 0.000 2.180 190 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.263 190 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.263 190 G C 0.958 175.562 174.900 -0.492 0.000 0.989 190 G CA 1.009 46.030 45.100 -0.131 0.000 0.692 190 G HN 0.800 nan 8.290 nan 0.000 0.526 191 S N -0.368 114.891 115.700 -0.735 0.000 2.419 191 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 191 S C 2.290 176.418 174.600 -0.787 0.000 1.019 191 S CA 1.941 59.287 58.200 -1.424 0.000 0.982 191 S CB -0.383 62.371 63.200 -0.743 0.000 0.789 191 S HN 0.743 nan 8.310 nan 0.000 0.490 192 S N 1.695 117.142 115.700 -0.423 0.000 2.423 192 S HA 0.143 4.613 4.470 -0.001 0.000 0.231 192 S C 1.200 175.710 174.600 -0.151 0.000 1.014 192 S CA 0.731 58.781 58.200 -0.249 0.000 0.965 192 S CB -0.260 62.830 63.200 -0.184 0.000 0.785 192 S HN 0.358 nan 8.310 nan 0.000 0.495 193 L N 0.618 121.747 121.223 -0.155 0.000 2.640 193 L HA 0.378 4.717 4.340 -0.001 0.000 0.230 193 L C -0.383 176.558 176.870 0.119 0.000 1.123 193 L CA -0.182 54.648 54.840 -0.016 0.000 0.900 193 L CB -1.598 40.461 42.059 0.000 0.000 1.146 193 L HN 0.161 nan 8.230 nan 0.000 0.484 194 F N 1.873 121.836 119.950 0.022 0.000 2.623 194 F HA 0.080 4.607 4.527 -0.001 0.000 0.383 194 F C -0.688 175.059 175.800 -0.089 0.000 1.077 194 F CA -1.937 56.023 58.000 -0.066 0.000 1.268 194 F CB -0.493 38.390 39.000 -0.195 0.000 1.053 194 F HN -0.035 nan 8.300 nan 0.000 0.571 195 P HA -0.137 nan 4.420 nan 0.000 0.215 195 P C 1.793 179.106 177.300 0.021 0.000 1.153 195 P CA 2.081 65.208 63.100 0.044 0.000 0.853 195 P CB 0.074 31.779 31.700 0.008 0.000 0.788 196 G N -0.780 107.983 108.800 -0.063 0.000 2.476 196 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 196 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 196 G C 1.180 176.089 174.900 0.015 0.000 1.164 196 G CA 1.227 46.275 45.100 -0.087 0.000 0.768 196 G HN 0.370 nan 8.290 nan 0.000 0.560 197 H N -0.492 118.659 119.070 0.135 0.000 2.319 197 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 197 H C 2.787 178.215 175.328 0.167 0.000 1.092 197 H CA 0.930 57.067 56.048 0.148 0.000 1.302 197 H CB -0.057 29.741 29.762 0.060 0.000 1.373 197 H HN 0.223 nan 8.280 nan 0.000 0.497 198 V N 0.918 120.953 119.914 0.201 0.000 2.295 198 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 198 V C 2.296 178.483 176.094 0.156 0.000 1.049 198 V CA 1.656 64.039 62.300 0.139 0.000 1.024 198 V CB -0.368 31.504 31.823 0.081 0.000 0.648 198 V HN 0.427 nan 8.190 nan 0.000 0.447 199 Q N -0.229 119.643 119.800 0.120 0.000 2.167 199 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 199 Q C 2.409 178.476 176.000 0.113 0.000 0.970 199 Q CA 1.742 57.602 55.803 0.096 0.000 0.855 199 Q CB -0.827 27.946 28.738 0.058 0.000 0.911 199 Q HN 0.653 nan 8.270 nan 0.000 0.438 200 A N -0.334 122.582 122.820 0.160 0.000 1.940 200 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 200 A C 1.746 179.384 177.584 0.090 0.000 1.176 200 A CA 1.335 53.450 52.037 0.131 0.000 0.631 200 A CB -0.717 18.391 19.000 0.180 0.000 0.814 200 A HN 0.343 nan 8.150 nan 0.000 0.446 201 Y N -0.540 119.785 120.300 0.043 0.000 2.395 201 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 201 Y C 2.775 178.679 175.900 0.007 0.000 1.123 201 Y CA 0.390 58.503 58.100 0.022 0.000 1.227 201 Y CB -0.365 38.111 38.460 0.027 0.000 1.012 201 Y HN 0.325 nan 8.280 nan 0.000 0.552 202 A N -0.159 122.759 122.820 0.163 0.000 1.969 202 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 202 A C 2.038 179.639 177.584 0.028 0.000 1.169 202 A CA 1.837 53.922 52.037 0.080 0.000 0.635 202 A CB -0.441 18.599 19.000 0.067 0.000 0.810 202 A HN 0.393 nan 8.150 nan 0.000 0.445 203 E N 0.310 120.520 120.200 0.016 0.000 2.216 203 E HA 0.087 4.437 4.350 -0.001 0.000 0.192 203 E C 1.852 178.418 176.600 -0.056 0.000 0.988 203 E CA 1.221 57.611 56.400 -0.016 0.000 0.834 203 E CB -0.405 29.287 29.700 -0.013 0.000 0.772 203 E HN 0.419 nan 8.360 nan 0.000 0.479 204 A N 0.371 123.135 122.820 -0.093 0.000 1.883 204 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 204 A C 2.438 179.950 177.584 -0.120 0.000 1.186 204 A CA 1.841 53.785 52.037 -0.154 0.000 0.624 204 A CB -0.952 17.872 19.000 -0.293 0.000 0.822 204 A HN 0.200 nan 8.150 nan 0.000 0.444 205 V N 0.470 120.346 119.914 -0.063 0.000 2.332 205 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 205 V C 2.531 178.592 176.094 -0.055 0.000 1.055 205 V CA 2.391 64.661 62.300 -0.051 0.000 1.038 205 V CB -0.732 31.087 31.823 -0.006 0.000 0.651 205 V HN 0.689 nan 8.190 nan 0.000 0.450 206 K N 0.789 121.164 120.400 -0.042 0.000 2.148 206 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 206 K C 1.772 178.341 176.600 -0.052 0.000 1.050 206 K CA 1.661 57.926 56.287 -0.038 0.000 0.942 206 K CB -0.049 32.436 32.500 -0.025 0.000 0.724 206 K HN 0.634 nan 8.250 nan 0.000 0.446 207 S N -1.284 114.374 115.700 -0.070 0.000 2.601 207 S HA 0.244 4.714 4.470 -0.001 0.000 0.244 207 S C 0.713 175.251 174.600 -0.103 0.000 1.001 207 S CA 0.021 58.175 58.200 -0.076 0.000 0.984 207 S CB 0.719 63.878 63.200 -0.068 0.000 0.842 207 S HN 0.423 nan 8.310 nan 0.000 0.474 208 G N 1.038 109.760 108.800 -0.130 0.000 2.221 208 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.265 208 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.265 208 G C 0.056 174.796 174.900 -0.267 0.000 1.041 208 G CA 0.270 45.257 45.100 -0.189 0.000 0.807 208 G HN 1.498 nan 8.290 nan 0.000 0.502 209 V N -0.180 119.590 119.914 -0.240 0.000 2.439 209 V HA 0.697 4.816 4.120 -0.001 0.000 0.282 209 V C 0.830 176.714 176.094 -0.350 0.000 1.039 209 V CA -0.984 61.158 62.300 -0.263 0.000 0.913 209 V CB 0.664 32.378 31.823 -0.183 0.000 0.983 209 V HN 0.397 nan 8.190 nan 0.000 0.460 210 H N 5.088 123.915 119.070 -0.404 0.000 2.745 210 H HA 0.543 5.099 4.556 -0.001 0.000 0.373 210 H C 0.117 175.030 175.328 -0.692 0.000 1.226 210 H CA 0.535 56.169 56.048 -0.690 0.000 1.435 210 H CB 0.527 29.453 29.762 -1.392 0.000 1.461 210 H HN 0.675 nan 8.280 nan 0.000 0.616 211 R N 0.647 120.927 120.500 -0.368 0.000 2.564 211 R HA 0.354 4.694 4.340 -0.001 0.000 0.284 211 R C -1.011 175.434 176.300 0.242 0.000 1.031 211 R CA -0.643 55.430 56.100 -0.045 0.000 0.904 211 R CB 2.289 32.664 30.300 0.126 0.000 1.199 211 R HN 0.544 nan 8.270 nan 0.000 0.443 212 T N 0.820 115.564 114.554 0.316 0.000 2.907 212 T HA 0.730 5.080 4.350 -0.001 0.000 0.290 212 T C -1.413 173.475 174.700 0.314 0.000 1.066 212 T CA -0.600 61.710 62.100 0.350 0.000 1.012 212 T CB 1.620 70.697 68.868 0.347 0.000 1.184 212 T HN 0.194 nan 8.240 nan 0.000 0.522 213 V N 3.034 123.081 119.914 0.221 0.000 2.697 213 V HA 0.313 4.432 4.120 -0.001 0.000 0.300 213 V C -1.299 174.917 176.094 0.204 0.000 1.115 213 V CA -0.974 61.435 62.300 0.182 0.000 0.912 213 V CB 1.638 33.466 31.823 0.009 0.000 1.024 213 V HN 1.002 nan 8.190 nan 0.000 0.431 214 H N 3.169 122.328 119.070 0.148 0.000 2.975 214 H HA 0.664 5.220 4.556 -0.001 0.000 0.303 214 H C 0.370 175.768 175.328 0.117 0.000 1.023 214 H CA 0.951 57.125 56.048 0.210 0.000 1.473 214 H CB 0.778 30.723 29.762 0.305 0.000 1.498 214 H HN 0.986 nan 8.280 nan 0.000 0.549 215 A N 1.693 124.641 122.820 0.214 0.000 2.540 215 A HA 0.556 4.876 4.320 -0.001 0.000 0.297 215 A C 0.789 178.439 177.584 0.111 0.000 1.056 215 A CA -0.296 51.811 52.037 0.117 0.000 0.700 215 A CB 0.781 19.815 19.000 0.057 0.000 1.280 215 A HN 1.070 nan 8.150 nan 0.000 0.398 216 G N 0.986 109.848 108.800 0.104 0.000 2.136 216 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.242 216 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.242 216 G C 0.648 175.703 174.900 0.259 0.000 0.989 216 G CA 1.118 46.327 45.100 0.180 0.000 0.682 216 G HN 1.136 nan 8.290 nan 0.000 0.522 217 E N -1.034 119.244 120.200 0.129 0.000 2.030 217 E HA 0.196 4.545 4.350 -0.001 0.000 0.189 217 E C 2.026 178.754 176.600 0.213 0.000 0.974 217 E CA 1.413 57.848 56.400 0.058 0.000 0.807 217 E CB 0.087 29.645 29.700 -0.237 0.000 0.771 217 E HN 0.465 nan 8.360 nan 0.000 0.451 218 V N -0.031 119.915 119.914 0.053 0.000 3.562 218 V HA 0.279 4.399 4.120 -0.001 0.000 0.270 218 V C 0.843 176.829 176.094 -0.179 0.000 1.418 218 V CA 0.413 62.692 62.300 -0.035 0.000 1.033 218 V CB 1.112 32.919 31.823 -0.028 0.000 0.820 218 V HN 0.324 nan 8.190 nan 0.000 0.441 219 G N 0.655 109.370 108.800 -0.142 0.000 2.547 219 G HA2 0.404 4.363 3.960 -0.001 0.000 0.291 219 G HA3 0.404 4.363 3.960 -0.001 0.000 0.291 219 G C 0.280 175.011 174.900 -0.282 0.000 1.211 219 G CA 0.479 45.470 45.100 -0.181 0.000 0.950 219 G HN 0.443 nan 8.290 nan 0.000 0.504 220 S N -0.853 114.735 115.700 -0.186 0.000 2.589 220 S HA 0.380 4.849 4.470 -0.001 0.000 0.265 220 S C 1.742 176.337 174.600 -0.008 0.000 1.342 220 S CA 0.306 58.435 58.200 -0.119 0.000 1.005 220 S CB 1.263 64.424 63.200 -0.065 0.000 0.909 220 S HN 1.347 nan 8.310 nan 0.000 0.555 221 A N 1.410 124.264 122.820 0.057 0.000 2.076 221 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 221 A C 2.033 179.654 177.584 0.060 0.000 1.160 221 A CA 1.863 53.959 52.037 0.098 0.000 0.653 221 A CB -1.454 17.612 19.000 0.110 0.000 0.801 221 A HN 0.930 nan 8.150 nan 0.000 0.455 222 N N -0.062 118.654 118.700 0.027 0.000 2.149 222 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 222 N C 1.581 177.090 175.510 -0.001 0.000 1.019 222 N CA 1.540 54.597 53.050 0.012 0.000 0.857 222 N CB -0.416 38.068 38.487 -0.004 0.000 0.997 222 N HN 0.212 nan 8.380 nan 0.000 0.426 223 V N -0.336 119.571 119.914 -0.012 0.000 2.392 223 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 223 V C 1.931 178.023 176.094 -0.003 0.000 1.059 223 V CA 1.765 64.052 62.300 -0.022 0.000 1.051 223 V CB -0.388 31.409 31.823 -0.044 0.000 0.658 223 V HN 0.211 nan 8.190 nan 0.000 0.455 224 V N 0.148 120.084 119.914 0.037 0.000 2.295 224 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 224 V C 2.495 178.609 176.094 0.033 0.000 1.049 224 V CA 2.638 64.970 62.300 0.053 0.000 1.024 224 V CB -0.911 30.981 31.823 0.115 0.000 0.648 224 V HN 0.620 nan 8.190 nan 0.000 0.447 225 K N 0.055 120.479 120.400 0.039 0.000 2.057 225 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 225 K C 2.150 178.753 176.600 0.004 0.000 1.049 225 K CA 1.857 58.162 56.287 0.031 0.000 0.931 225 K CB -0.142 32.378 32.500 0.034 0.000 0.714 225 K HN 0.591 nan 8.250 nan 0.000 0.440 226 E N -0.108 120.084 120.200 -0.014 0.000 2.118 226 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 226 E C 1.935 178.499 176.600 -0.059 0.000 0.992 226 E CA 1.074 57.452 56.400 -0.038 0.000 0.804 226 E CB -0.125 29.539 29.700 -0.060 0.000 0.741 226 E HN 0.424 nan 8.360 nan 0.000 0.458 227 A N 0.850 123.635 122.820 -0.058 0.000 1.933 227 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 227 A C 2.467 180.023 177.584 -0.048 0.000 1.175 227 A CA 1.116 53.101 52.037 -0.086 0.000 0.628 227 A CB -0.434 18.530 19.000 -0.060 0.000 0.814 227 A HN 0.112 nan 8.150 nan 0.000 0.444 228 V N 0.015 119.920 119.914 -0.016 0.000 2.346 228 V HA -0.146 3.973 4.120 -0.001 0.000 0.244 228 V C 2.065 178.165 176.094 0.011 0.000 1.037 228 V CA 2.183 64.486 62.300 0.005 0.000 1.029 228 V CB -0.597 31.233 31.823 0.012 0.000 0.663 228 V HN 0.445 nan 8.190 nan 0.000 0.454 229 D N -0.644 119.759 120.400 0.005 0.000 2.183 229 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 229 D C 2.221 178.525 176.300 0.007 0.000 0.962 229 D CA 1.440 55.447 54.000 0.011 0.000 0.849 229 D CB 0.155 40.962 40.800 0.012 0.000 0.978 229 D HN 0.378 nan 8.370 nan 0.000 0.488 230 T N -0.026 114.523 114.554 -0.008 0.000 3.045 230 T HA 0.177 4.527 4.350 -0.001 0.000 0.239 230 T C 1.940 176.632 174.700 -0.014 0.000 1.008 230 T CA 0.031 62.125 62.100 -0.010 0.000 1.143 230 T CB 0.280 69.135 68.868 -0.023 0.000 0.894 230 T HN 0.014 nan 8.240 nan 0.000 0.451 231 L N 0.774 121.956 121.223 -0.068 0.000 2.554 231 L HA 0.150 4.490 4.340 -0.001 0.000 0.226 231 L C 0.325 177.238 176.870 0.071 0.000 1.137 231 L CA 0.245 55.028 54.840 -0.094 0.000 0.863 231 L CB -0.283 41.525 42.059 -0.419 0.000 0.985 231 L HN 0.141 nan 8.230 nan 0.000 0.451 232 K N -0.147 120.283 120.400 0.049 0.000 3.117 232 K HA -0.159 4.160 4.320 -0.001 0.000 0.269 232 K C 0.385 177.056 176.600 0.118 0.000 1.098 232 K CA 0.608 56.943 56.287 0.081 0.000 0.785 232 K CB -2.750 29.804 32.500 0.090 0.000 1.242 232 K HN 0.241 nan 8.250 nan 0.000 0.491 233 T N 0.035 114.651 114.554 0.103 0.000 2.860 233 T HA 0.160 4.510 4.350 -0.001 0.000 0.299 233 T C 1.474 176.256 174.700 0.136 0.000 1.045 233 T CA -0.001 62.194 62.100 0.157 0.000 1.071 233 T CB 0.653 69.589 68.868 0.113 0.000 0.985 233 T HN 0.289 nan 8.240 nan 0.000 0.537 234 E N 1.333 121.653 120.200 0.199 0.000 2.307 234 E HA 0.167 4.517 4.350 -0.001 0.000 0.195 234 E C 0.506 177.225 176.600 0.198 0.000 0.975 234 E CA 0.343 56.878 56.400 0.225 0.000 0.878 234 E CB 0.562 30.472 29.700 0.350 0.000 0.845 234 E HN 0.398 nan 8.360 nan 0.000 0.488 235 R N 0.212 120.837 120.500 0.208 0.000 2.808 235 R HA 0.508 4.848 4.340 -0.001 0.000 0.272 235 R C -1.152 175.164 176.300 0.026 0.000 0.995 235 R CA -0.739 55.420 56.100 0.099 0.000 0.917 235 R CB 1.724 32.093 30.300 0.115 0.000 1.217 235 R HN -0.095 nan 8.270 nan 0.000 0.471 236 L N 0.572 121.720 121.223 -0.124 0.000 2.307 236 L HA 0.457 4.796 4.340 -0.001 0.000 0.284 236 L C 0.736 177.581 176.870 -0.043 0.000 1.023 236 L CA -0.659 54.113 54.840 -0.112 0.000 0.810 236 L CB 1.895 43.776 42.059 -0.296 0.000 1.231 236 L HN 0.759 nan 8.230 nan 0.000 0.423 237 G N 1.315 110.119 108.800 0.008 0.000 2.372 237 G HA2 0.305 4.264 3.960 -0.001 0.000 0.286 237 G HA3 0.305 4.264 3.960 -0.001 0.000 0.286 237 G C 0.376 175.207 174.900 -0.115 0.000 1.153 237 G CA 0.163 45.217 45.100 -0.077 0.000 0.985 237 G HN 0.946 nan 8.290 nan 0.000 0.429 238 H N 2.281 121.207 119.070 -0.239 0.000 4.803 238 H HA -0.330 4.226 4.556 -0.000 0.000 0.060 238 H C 2.278 177.308 175.328 -0.495 0.000 0.602 238 H CA 2.323 58.007 56.048 -0.606 0.000 0.950 238 H CB -1.424 27.849 29.762 -0.814 0.000 0.516 238 H HN 1.824 nan 8.280 nan 0.000 0.809 239 G N 0.677 109.410 108.800 -0.112 0.000 2.166 239 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.260 239 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.260 239 G C 0.615 175.715 174.900 0.332 0.000 0.986 239 G CA 1.341 46.560 45.100 0.198 0.000 0.683 239 G HN 0.544 nan 8.290 nan 0.000 0.527 240 Y N -0.303 120.176 120.300 0.298 0.000 2.193 240 Y HA -0.076 4.474 4.550 -0.000 0.000 0.285 240 Y C 2.463 178.288 175.900 -0.125 0.000 1.166 240 Y CA 1.611 59.705 58.100 -0.009 0.000 1.181 240 Y CB -0.808 37.520 38.460 -0.220 0.000 0.976 240 Y HN 0.577 nan 8.280 nan 0.000 0.520 241 H N -1.261 117.922 119.070 0.188 0.000 2.547 241 H HA 0.025 4.580 4.556 -0.001 0.000 0.266 241 H C 1.818 177.201 175.328 0.092 0.000 0.988 241 H CA 0.829 56.934 56.048 0.096 0.000 1.147 241 H CB -0.060 29.748 29.762 0.077 0.000 1.365 241 H HN 0.192 nan 8.280 nan 0.000 0.589 242 T N 0.575 115.283 114.554 0.257 0.000 2.737 242 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 242 T C 2.028 176.790 174.700 0.104 0.000 1.040 242 T CA 0.928 63.176 62.100 0.247 0.000 1.142 242 T CB -0.130 69.018 68.868 0.467 0.000 0.861 242 T HN 0.380 nan 8.240 nan 0.000 0.456 243 L N 0.996 122.172 121.223 -0.079 0.000 2.261 243 L HA -0.101 4.238 4.340 -0.001 0.000 0.216 243 L C 2.298 179.114 176.870 -0.089 0.000 1.114 243 L CA 1.219 55.891 54.840 -0.279 0.000 0.777 243 L CB -0.706 41.126 42.059 -0.379 0.000 0.910 243 L HN 0.444 nan 8.230 nan 0.000 0.440 244 E N -0.494 119.707 120.200 0.002 0.000 2.516 244 E HA -0.090 4.260 4.350 -0.001 0.000 0.199 244 E C 0.083 176.716 176.600 0.055 0.000 1.069 244 E CA 0.169 56.592 56.400 0.038 0.000 0.876 244 E CB -0.076 29.676 29.700 0.087 0.000 0.843 244 E HN 0.255 nan 8.360 nan 0.000 0.530 245 D N -0.160 120.285 120.400 0.075 0.000 2.479 245 D HA 0.089 4.729 4.640 -0.001 0.000 0.246 245 D C 0.183 176.561 176.300 0.130 0.000 1.336 245 D CA -0.276 53.780 54.000 0.093 0.000 0.967 245 D CB 1.495 42.355 40.800 0.100 0.000 1.275 245 D HN -0.289 nan 8.370 nan 0.000 0.577 246 T N 1.498 116.122 114.554 0.117 0.000 2.978 246 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 246 T C 1.698 176.502 174.700 0.173 0.000 1.063 246 T CA 1.005 63.201 62.100 0.161 0.000 1.140 246 T CB 0.220 69.157 68.868 0.114 0.000 0.886 246 T HN 0.361 nan 8.240 nan 0.000 0.470 247 T N 2.511 117.136 114.554 0.117 0.000 2.777 247 T HA 0.008 4.358 4.350 -0.001 0.000 0.266 247 T C 1.887 176.653 174.700 0.111 0.000 1.040 247 T CA 0.699 62.855 62.100 0.093 0.000 1.141 247 T CB -0.375 68.533 68.868 0.066 0.000 0.868 247 T HN 0.122 nan 8.240 nan 0.000 0.444 248 L N 0.526 121.828 121.223 0.132 0.000 1.989 248 L HA -0.063 4.276 4.340 -0.001 0.000 0.211 248 L C 2.034 179.036 176.870 0.221 0.000 1.071 248 L CA 1.804 56.734 54.840 0.150 0.000 0.749 248 L CB -1.095 41.053 42.059 0.149 0.000 0.890 248 L HN 0.369 nan 8.230 nan 0.000 0.431 249 Y N 0.665 121.033 120.300 0.113 0.000 2.062 249 Y HA -0.438 4.112 4.550 -0.000 0.000 0.276 249 Y C 2.399 178.357 175.900 0.096 0.000 1.189 249 Y CA 2.454 60.627 58.100 0.121 0.000 1.130 249 Y CB -0.343 38.176 38.460 0.099 0.000 0.959 249 Y HN 0.470 nan 8.280 nan 0.000 0.499 250 N N -0.526 118.187 118.700 0.023 0.000 2.166 250 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 250 N C 2.004 177.473 175.510 -0.068 0.000 1.019 250 N CA 0.943 53.927 53.050 -0.109 0.000 0.856 250 N CB -0.277 38.201 38.487 -0.014 0.000 0.993 250 N HN 0.317 nan 8.380 nan 0.000 0.426 251 R N 1.426 121.933 120.500 0.010 0.000 2.092 251 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 251 R C 1.915 178.225 176.300 0.017 0.000 1.119 251 R CA 0.899 57.008 56.100 0.016 0.000 0.970 251 R CB -0.197 30.128 30.300 0.042 0.000 0.864 251 R HN 0.251 nan 8.270 nan 0.000 0.440 252 L N 0.889 122.142 121.223 0.050 0.000 2.093 252 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 252 L C 2.719 179.617 176.870 0.048 0.000 1.085 252 L CA 1.377 56.271 54.840 0.088 0.000 0.755 252 L CB -0.497 41.691 42.059 0.214 0.000 0.904 252 L HN 0.228 nan 8.230 nan 0.000 0.435 253 R N 0.481 120.927 120.500 -0.090 0.000 2.091 253 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 253 R C 1.960 178.226 176.300 -0.057 0.000 1.136 253 R CA 1.599 57.621 56.100 -0.130 0.000 0.959 253 R CB -0.813 29.288 30.300 -0.333 0.000 0.856 253 R HN 0.356 nan 8.270 nan 0.000 0.437 254 Q N 0.498 120.267 119.800 -0.051 0.000 2.119 254 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 254 Q C 1.528 177.530 176.000 0.003 0.000 0.972 254 Q CA 1.734 57.525 55.803 -0.020 0.000 0.847 254 Q CB 0.018 28.749 28.738 -0.011 0.000 0.903 254 Q HN 0.680 nan 8.270 nan 0.000 0.433 255 E N 0.587 120.794 120.200 0.012 0.000 2.511 255 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 255 E C 0.074 176.694 176.600 0.035 0.000 1.066 255 E CA -0.060 56.355 56.400 0.024 0.000 0.871 255 E CB -0.106 29.610 29.700 0.027 0.000 0.863 255 E HN 0.243 nan 8.360 nan 0.000 0.520 256 N N 0.748 119.471 118.700 0.038 0.000 2.776 256 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 256 N C -0.421 175.129 175.510 0.066 0.000 1.111 256 N CA 0.386 53.471 53.050 0.057 0.000 0.711 256 N CB -1.243 37.278 38.487 0.057 0.000 1.065 256 N HN 0.157 nan 8.380 nan 0.000 0.556 257 M N 1.179 120.802 119.600 0.038 0.000 2.251 257 M HA 0.117 4.597 4.480 -0.001 0.000 0.343 257 M C 0.099 176.345 176.300 -0.089 0.000 1.245 257 M CA 0.167 55.428 55.300 -0.065 0.000 1.061 257 M CB 0.216 32.690 32.600 -0.211 0.000 1.723 257 M HN 0.276 nan 8.290 nan 0.000 0.449 258 H N 4.381 123.350 119.070 -0.168 0.000 2.527 258 H HA 0.485 5.041 4.556 -0.000 0.000 0.321 258 H C -1.674 173.488 175.328 -0.277 0.000 1.087 258 H CA -0.238 55.754 56.048 -0.093 0.000 1.337 258 H CB 0.323 30.035 29.762 -0.083 0.000 1.440 258 H HN 0.585 nan 8.280 nan 0.000 0.490 259 F N 2.737 122.314 119.950 -0.622 0.000 2.411 259 F HA 0.224 4.750 4.527 -0.000 0.000 0.352 259 F C 0.394 176.002 175.800 -0.320 0.000 1.123 259 F CA -0.854 56.944 58.000 -0.336 0.000 1.044 259 F CB 1.235 40.036 39.000 -0.332 0.000 1.135 259 F HN 0.561 nan 8.300 nan 0.000 0.461 260 E N 4.377 124.590 120.200 0.022 0.000 1.814 260 E HA 0.165 4.515 4.350 -0.001 0.000 0.264 260 E C -0.359 176.231 176.600 -0.017 0.000 1.179 260 E CA -0.297 56.160 56.400 0.095 0.000 0.972 260 E CB 0.185 29.955 29.700 0.117 0.000 1.077 260 E HN 0.264 nan 8.360 nan 0.000 0.417 261 I N 1.910 122.594 120.570 0.191 0.000 2.519 261 I HA 0.053 4.223 4.170 -0.001 0.000 0.287 261 I C 0.197 176.411 176.117 0.163 0.000 1.047 261 I CA -1.282 60.185 61.300 0.279 0.000 1.381 261 I CB 0.849 39.091 38.000 0.403 0.000 1.417 261 I HN 0.518 nan 8.210 nan 0.000 0.540 262 C N 7.872 127.326 119.300 0.257 0.000 2.814 262 C HA 0.262 4.721 4.460 -0.001 0.000 0.269 262 C C -1.253 173.852 174.990 0.192 0.000 1.090 262 C CA -0.782 58.355 59.018 0.199 0.000 1.492 262 C CB 0.902 28.767 27.740 0.209 0.000 1.825 262 C HN 0.583 nan 8.230 nan 0.000 0.442 263 P HA -0.124 nan 4.420 nan 0.000 0.215 263 P C 1.744 179.055 177.300 0.018 0.000 1.157 263 P CA 1.263 64.290 63.100 -0.123 0.000 0.863 263 P CB 0.062 31.569 31.700 -0.321 0.000 0.787 264 W N 0.455 121.698 121.300 -0.096 0.000 2.409 264 W HA -0.110 4.550 4.660 -0.001 0.000 0.299 264 W C 2.157 178.573 176.519 -0.171 0.000 1.203 264 W CA 1.346 58.661 57.345 -0.051 0.000 1.298 264 W CB -0.749 28.708 29.460 -0.006 0.000 1.127 264 W HN -0.040 nan 8.180 nan 0.000 0.528 265 S N 1.174 116.660 115.700 -0.357 0.000 2.406 265 S HA -0.372 4.097 4.470 -0.001 0.000 0.242 265 S C 2.163 176.492 174.600 -0.453 0.000 1.079 265 S CA 3.579 61.370 58.200 -0.681 0.000 1.133 265 S CB -1.013 62.062 63.200 -0.208 0.000 1.005 265 S HN 0.510 nan 8.310 nan 0.000 0.443 266 S N -0.571 115.050 115.700 -0.131 0.000 2.402 266 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 266 S C 1.753 176.366 174.600 0.023 0.000 1.021 266 S CA 1.265 59.444 58.200 -0.035 0.000 0.974 266 S CB -1.062 62.115 63.200 -0.038 0.000 0.800 266 S HN 0.776 nan 8.310 nan 0.000 0.484 267 Y N 2.044 122.344 120.300 0.000 0.000 2.097 267 Y HA -0.016 4.533 4.550 -0.001 0.000 0.282 267 Y C 2.036 177.740 175.900 -0.326 0.000 1.152 267 Y CA 1.769 59.836 58.100 -0.054 0.000 1.136 267 Y CB -0.302 38.137 38.460 -0.035 0.000 0.975 267 Y HN 0.220 nan 8.280 nan 0.000 0.498 268 L N 0.048 120.714 121.223 -0.929 0.000 2.465 268 L HA -0.082 4.257 4.340 -0.001 0.000 0.224 268 L C 1.917 178.434 176.870 -0.589 0.000 1.145 268 L CA 1.367 55.654 54.840 -0.922 0.000 0.834 268 L CB -0.433 41.112 42.059 -0.856 0.000 0.944 268 L HN 0.427 nan 8.230 nan 0.000 0.451 269 T N -4.851 109.405 114.554 -0.496 0.000 3.105 269 T HA 0.274 4.623 4.350 -0.001 0.000 0.253 269 T C 1.499 176.042 174.700 -0.261 0.000 1.047 269 T CA 0.362 62.252 62.100 -0.349 0.000 0.944 269 T CB 0.700 69.389 68.868 -0.298 0.000 1.016 269 T HN 0.372 nan 8.240 nan 0.000 0.544 270 G N 1.162 109.785 108.800 -0.296 0.000 2.220 270 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.269 270 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.269 270 G C 1.382 176.214 174.900 -0.115 0.000 0.977 270 G CA 0.439 45.414 45.100 -0.208 0.000 0.634 270 G HN 1.156 nan 8.290 nan 0.000 0.539 271 A N -1.013 121.762 122.820 -0.075 0.000 1.958 271 A HA 0.150 4.470 4.320 -0.001 0.000 0.221 271 A C 1.157 178.758 177.584 0.027 0.000 1.178 271 A CA 2.004 54.062 52.037 0.035 0.000 0.642 271 A CB -0.233 18.828 19.000 0.102 0.000 0.816 271 A HN 1.568 nan 8.150 nan 0.000 0.453 272 W N 1.085 122.237 121.300 -0.248 0.000 2.600 272 W HA 0.588 5.248 4.660 -0.000 0.000 0.325 272 W C -1.229 175.180 176.519 -0.183 0.000 1.034 272 W CA -1.732 55.422 57.345 -0.318 0.000 1.226 272 W CB 0.987 30.184 29.460 -0.439 0.000 1.379 272 W HN 0.060 nan 8.180 nan 0.000 0.466 273 K N 7.007 126.950 120.400 -0.762 0.000 2.234 273 K HA 0.454 4.773 4.320 -0.001 0.000 0.277 273 K C -1.952 173.951 176.600 -1.162 0.000 1.038 273 K CA -2.014 53.815 56.287 -0.762 0.000 0.888 273 K CB 1.401 33.682 32.500 -0.365 0.000 1.091 273 K HN 0.179 nan 8.250 nan 0.000 0.467 274 P HA -0.184 nan 4.420 nan 0.000 0.223 274 P C -0.478 176.497 177.300 -0.541 0.000 1.144 274 P CA 1.016 63.450 63.100 -1.109 0.000 0.783 274 P CB 0.087 31.415 31.700 -0.620 0.000 0.771 275 D N -1.159 119.017 120.400 -0.373 0.000 2.390 275 D HA -0.011 4.628 4.640 -0.001 0.000 0.235 275 D C 0.737 176.951 176.300 -0.144 0.000 1.040 275 D CA 0.707 54.585 54.000 -0.203 0.000 0.923 275 D CB -0.422 40.291 40.800 -0.144 0.000 0.886 275 D HN 0.157 nan 8.370 nan 0.000 0.532 276 T N 0.314 114.754 114.554 -0.190 0.000 2.907 276 T HA 0.284 4.634 4.350 -0.001 0.000 0.290 276 T C -1.316 173.536 174.700 0.253 0.000 1.066 276 T CA -0.896 61.195 62.100 -0.014 0.000 1.012 276 T CB 1.450 70.260 68.868 -0.097 0.000 1.184 276 T HN 0.082 nan 8.240 nan 0.000 0.522 277 E N 1.681 121.982 120.200 0.167 0.000 3.556 277 E HA -0.236 4.113 4.350 -0.001 0.000 0.291 277 E C -0.695 176.038 176.600 0.222 0.000 0.761 277 E CA 0.921 57.403 56.400 0.138 0.000 1.045 277 E CB -0.743 28.953 29.700 -0.007 0.000 0.825 277 E HN 0.625 nan 8.360 nan 0.000 0.541 278 H N 3.397 122.386 119.070 -0.135 0.000 2.767 278 H HA 0.366 4.922 4.556 -0.001 0.000 0.316 278 H C 1.544 176.515 175.328 -0.594 0.000 1.059 278 H CA 0.539 56.122 56.048 -0.775 0.000 1.461 278 H CB 0.941 30.049 29.762 -1.090 0.000 1.475 278 H HN 0.686 nan 8.280 nan 0.000 0.531 279 A N 4.151 126.434 122.820 -0.895 0.000 1.913 279 A HA -0.347 3.973 4.320 -0.001 0.000 0.236 279 A C 2.461 179.511 177.584 -0.890 0.000 1.760 279 A CA 2.671 54.161 52.037 -0.913 0.000 0.740 279 A CB -1.435 16.893 19.000 -1.120 0.000 0.847 279 A HN 0.630 nan 8.150 nan 0.000 0.508 280 V N 0.043 119.735 119.914 -0.371 0.000 2.594 280 V HA -0.206 3.914 4.120 -0.001 0.000 0.253 280 V C 2.298 178.265 176.094 -0.213 0.000 1.069 280 V CA 2.382 64.446 62.300 -0.393 0.000 1.082 280 V CB -0.622 30.998 31.823 -0.338 0.000 0.680 280 V HN 0.711 nan 8.190 nan 0.000 0.469 281 I N 0.656 121.124 120.570 -0.170 0.000 2.226 281 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 281 I C 2.411 178.469 176.117 -0.097 0.000 1.100 281 I CA 2.488 63.752 61.300 -0.061 0.000 1.374 281 I CB -0.694 37.288 38.000 -0.030 0.000 1.057 281 I HN 0.309 nan 8.210 nan 0.000 0.413 282 R N 0.417 120.795 120.500 -0.204 0.000 2.091 282 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 282 R C 1.910 178.231 176.300 0.035 0.000 1.136 282 R CA 2.143 58.163 56.100 -0.132 0.000 0.959 282 R CB -0.932 29.207 30.300 -0.267 0.000 0.856 282 R HN 0.437 nan 8.270 nan 0.000 0.437 283 F N 1.112 120.944 119.950 -0.198 0.000 2.234 283 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 283 F C 2.155 177.895 175.800 -0.099 0.000 1.087 283 F CA 1.300 59.174 58.000 -0.211 0.000 1.340 283 F CB -0.896 37.791 39.000 -0.522 0.000 1.031 283 F HN 0.167 nan 8.300 nan 0.000 0.500 284 K N 0.408 120.856 120.400 0.080 0.000 2.097 284 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 284 K C 1.647 178.258 176.600 0.018 0.000 1.050 284 K CA 1.477 57.817 56.287 0.088 0.000 0.938 284 K CB -0.116 32.298 32.500 -0.143 0.000 0.718 284 K HN 0.091 nan 8.250 nan 0.000 0.442 285 N N 1.358 120.063 118.700 0.008 0.000 2.396 285 N HA -0.094 4.646 4.740 -0.001 0.000 0.180 285 N C 0.432 175.961 175.510 0.032 0.000 1.028 285 N CA 0.993 54.043 53.050 -0.001 0.000 0.893 285 N CB 0.011 38.494 38.487 -0.007 0.000 0.967 285 N HN 0.267 nan 8.380 nan 0.000 0.440 286 D N 0.572 121.021 120.400 0.082 0.000 2.339 286 D HA 0.016 4.656 4.640 -0.001 0.000 0.217 286 D C 0.055 176.387 176.300 0.053 0.000 1.050 286 D CA 0.131 54.180 54.000 0.080 0.000 0.856 286 D CB 0.201 41.090 40.800 0.148 0.000 0.922 286 D HN -0.070 nan 8.370 nan 0.000 0.518 287 Q N -0.841 119.002 119.800 0.072 0.000 2.461 287 Q HA -0.148 4.192 4.340 -0.001 0.000 0.273 287 Q C -0.141 175.910 176.000 0.085 0.000 1.163 287 Q CA 0.227 56.073 55.803 0.070 0.000 0.929 287 Q CB -2.552 26.204 28.738 0.030 0.000 1.334 287 Q HN 0.166 nan 8.270 nan 0.000 0.499 288 V N 0.919 120.906 119.914 0.121 0.000 3.139 288 V HA 0.061 4.181 4.120 -0.001 0.000 0.307 288 V C 1.073 177.281 176.094 0.189 0.000 1.095 288 V CA 0.092 62.439 62.300 0.078 0.000 1.160 288 V CB 0.887 32.631 31.823 -0.133 0.000 1.003 288 V HN 0.507 nan 8.190 nan 0.000 0.489 289 N N 3.209 122.000 118.700 0.152 0.000 2.482 289 N HA 0.280 5.020 4.740 -0.001 0.000 0.242 289 N C -1.005 174.561 175.510 0.093 0.000 1.100 289 N CA -0.229 52.910 53.050 0.148 0.000 0.946 289 N CB -0.184 38.402 38.487 0.165 0.000 1.227 289 N HN 0.554 nan 8.380 nan 0.000 0.508 290 Y N 0.000 120.261 120.300 -0.065 0.000 2.677 290 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 290 Y C -0.514 175.439 175.900 0.090 0.000 1.154 290 Y CA -1.517 56.451 58.100 -0.220 0.000 1.070 290 Y CB 0.417 38.865 38.460 -0.019 0.000 1.294 290 Y HN 0.261 nan 8.280 nan 0.000 0.475 291 S N 0.896 116.732 115.700 0.227 0.000 2.704 291 S HA 0.819 5.289 4.470 -0.001 0.000 0.296 291 S C -1.890 172.883 174.600 0.288 0.000 1.138 291 S CA -0.797 57.537 58.200 0.224 0.000 0.875 291 S CB 2.009 65.423 63.200 0.356 0.000 1.151 291 S HN 0.607 nan 8.310 nan 0.000 0.500 292 L N 2.000 123.341 121.223 0.196 0.000 2.346 292 L HA 0.679 5.018 4.340 -0.001 0.000 0.276 292 L C -0.381 176.594 176.870 0.176 0.000 1.006 292 L CA -0.364 54.548 54.840 0.120 0.000 0.817 292 L CB 1.318 43.281 42.059 -0.161 0.000 1.272 292 L HN 0.845 nan 8.230 nan 0.000 0.421 293 N N -0.082 118.716 118.700 0.162 0.000 2.708 293 N HA 0.354 5.093 4.740 -0.001 0.000 0.257 293 N C 0.167 175.824 175.510 0.244 0.000 1.373 293 N CA -0.079 53.100 53.050 0.215 0.000 0.843 293 N CB 2.224 40.834 38.487 0.204 0.000 1.503 293 N HN 0.593 nan 8.380 nan 0.000 0.504 294 T N -3.356 111.382 114.554 0.307 0.000 3.040 294 T HA 0.068 4.417 4.350 -0.001 0.000 0.252 294 T C 0.669 175.683 174.700 0.523 0.000 1.064 294 T CA 1.085 63.414 62.100 0.382 0.000 1.110 294 T CB 0.421 69.498 68.868 0.350 0.000 0.921 294 T HN 0.581 nan 8.240 nan 0.000 0.480 295 D N 2.167 122.900 120.400 0.556 0.000 4.173 295 D HA -0.181 4.458 4.640 -0.001 0.000 0.206 295 D C -0.886 175.836 176.300 0.703 0.000 1.143 295 D CA 2.331 56.786 54.000 0.758 0.000 2.351 295 D CB -1.467 39.823 40.800 0.816 0.000 1.180 295 D HN 0.640 nan 8.370 nan 0.000 0.409 296 D N -0.342 120.412 120.400 0.589 0.000 2.668 296 D HA 0.219 4.859 4.640 -0.001 0.000 0.247 296 D C -1.957 174.397 176.300 0.091 0.000 1.268 296 D CA -0.586 53.524 54.000 0.184 0.000 0.842 296 D CB 1.892 42.529 40.800 -0.271 0.000 1.399 296 D HN 0.108 nan 8.370 nan 0.000 0.530 297 P HA -0.229 nan 4.420 nan 0.000 0.216 297 P C 1.781 179.166 177.300 0.142 0.000 1.153 297 P CA 0.484 63.743 63.100 0.265 0.000 0.858 297 P CB 0.583 32.410 31.700 0.212 0.000 0.789 298 L N 0.134 121.378 121.223 0.034 0.000 1.976 298 L HA -0.217 4.123 4.340 -0.001 0.000 0.223 298 L C 2.606 179.424 176.870 -0.087 0.000 1.081 298 L CA 2.115 56.911 54.840 -0.074 0.000 0.784 298 L CB -1.416 40.531 42.059 -0.188 0.000 0.896 298 L HN -0.160 nan 8.230 nan 0.000 0.438 299 I N -1.528 118.924 120.570 -0.197 0.000 2.252 299 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 299 I C 1.402 177.567 176.117 0.080 0.000 1.102 299 I CA 1.060 62.233 61.300 -0.211 0.000 1.385 299 I CB -0.339 37.400 38.000 -0.436 0.000 1.064 299 I HN 0.182 nan 8.210 nan 0.000 0.414 300 F N 1.234 121.345 119.950 0.268 0.000 2.660 300 F HA 0.215 4.742 4.527 -0.001 0.000 0.302 300 F C 0.864 176.967 175.800 0.505 0.000 1.103 300 F CA -0.746 57.502 58.000 0.414 0.000 1.340 300 F CB -0.983 38.306 39.000 0.481 0.000 1.048 300 F HN -0.039 nan 8.300 nan 0.000 0.551 301 K N 0.425 121.076 120.400 0.418 0.000 3.129 301 K HA -0.180 4.140 4.320 -0.001 0.000 0.273 301 K C 0.161 176.869 176.600 0.181 0.000 1.123 301 K CA 0.751 57.203 56.287 0.275 0.000 0.800 301 K CB -2.085 30.567 32.500 0.252 0.000 1.238 301 K HN 0.463 nan 8.250 nan 0.000 0.492 302 S N -1.402 114.418 115.700 0.199 0.000 2.732 302 S HA 0.780 5.249 4.470 -0.001 0.000 0.293 302 S C -0.054 174.594 174.600 0.080 0.000 1.159 302 S CA -0.126 58.130 58.200 0.094 0.000 0.847 302 S CB 2.760 66.055 63.200 0.158 0.000 1.169 302 S HN 0.293 nan 8.310 nan 0.000 0.501 303 T N -2.104 112.467 114.554 0.029 0.000 2.716 303 T HA 0.560 4.910 4.350 -0.001 0.000 0.286 303 T C 0.609 175.348 174.700 0.064 0.000 1.052 303 T CA -0.593 61.530 62.100 0.039 0.000 1.024 303 T CB 0.618 69.476 68.868 -0.016 0.000 1.349 303 T HN 0.585 nan 8.240 nan 0.000 0.525 304 L N 0.948 122.208 121.223 0.063 0.000 2.131 304 L HA 0.091 4.431 4.340 -0.001 0.000 0.210 304 L C 2.102 179.066 176.870 0.158 0.000 1.092 304 L CA 2.245 57.162 54.840 0.128 0.000 0.759 304 L CB -1.094 41.024 42.059 0.097 0.000 0.903 304 L HN 0.922 nan 8.230 nan 0.000 0.435 305 D N -1.479 118.933 120.400 0.019 0.000 2.228 305 D HA -0.209 4.431 4.640 -0.001 0.000 0.203 305 D C 1.850 178.166 176.300 0.028 0.000 0.988 305 D CA 1.622 55.627 54.000 0.007 0.000 0.864 305 D CB 0.075 40.841 40.800 -0.057 0.000 0.928 305 D HN 0.433 nan 8.370 nan 0.000 0.469 306 T N -0.038 114.501 114.554 -0.024 0.000 2.652 306 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 306 T C 1.392 176.048 174.700 -0.073 0.000 1.039 306 T CA 1.531 63.551 62.100 -0.133 0.000 1.153 306 T CB -0.360 68.325 68.868 -0.306 0.000 0.863 306 T HN 0.289 nan 8.240 nan 0.000 0.428 307 D N 0.049 120.472 120.400 0.039 0.000 2.178 307 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 307 D C 1.852 178.090 176.300 -0.104 0.000 0.974 307 D CA 0.949 54.947 54.000 -0.002 0.000 0.841 307 D CB -0.167 40.656 40.800 0.038 0.000 0.953 307 D HN 0.439 nan 8.370 nan 0.000 0.478 308 Y N 1.659 121.900 120.300 -0.098 0.000 2.293 308 Y HA -0.102 4.447 4.550 -0.000 0.000 0.291 308 Y C 2.667 178.559 175.900 -0.013 0.000 1.137 308 Y CA 0.763 58.779 58.100 -0.139 0.000 1.202 308 Y CB -0.197 38.033 38.460 -0.383 0.000 0.990 308 Y HN -0.064 nan 8.280 nan 0.000 0.537 309 Q N -0.406 119.443 119.800 0.082 0.000 2.172 309 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 309 Q C 2.393 178.388 176.000 -0.008 0.000 0.964 309 Q CA 1.346 57.176 55.803 0.046 0.000 0.855 309 Q CB -0.424 28.308 28.738 -0.010 0.000 0.918 309 Q HN 0.605 nan 8.270 nan 0.000 0.444 310 M N 1.117 120.674 119.600 -0.071 0.000 2.065 310 M HA -0.201 4.279 4.480 -0.001 0.000 0.259 310 M C 2.293 178.480 176.300 -0.189 0.000 1.069 310 M CA 2.346 57.580 55.300 -0.110 0.000 1.110 310 M CB -0.321 32.223 32.600 -0.093 0.000 1.328 310 M HN 0.273 nan 8.290 nan 0.000 0.405 311 T N -1.361 113.013 114.554 -0.300 0.000 2.746 311 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 311 T C 1.856 176.435 174.700 -0.202 0.000 1.039 311 T CA 1.738 63.505 62.100 -0.556 0.000 1.142 311 T CB -0.586 67.549 68.868 -1.221 0.000 0.866 311 T HN 0.533 nan 8.240 nan 0.000 0.444 312 K N 0.942 121.405 120.400 0.105 0.000 2.026 312 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 312 K C 2.213 178.865 176.600 0.087 0.000 1.048 312 K CA 1.180 57.580 56.287 0.188 0.000 0.929 312 K CB 0.001 32.709 32.500 0.345 0.000 0.713 312 K HN 0.151 nan 8.250 nan 0.000 0.439 313 K N 0.615 121.044 120.400 0.048 0.000 2.103 313 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 313 K C 1.456 178.059 176.600 0.004 0.000 1.052 313 K CA 1.304 57.605 56.287 0.023 0.000 0.945 313 K CB -0.165 32.343 32.500 0.013 0.000 0.722 313 K HN 0.232 nan 8.250 nan 0.000 0.443 314 D N -0.735 119.650 120.400 -0.025 0.000 2.392 314 D HA 0.169 4.809 4.640 -0.001 0.000 0.206 314 D C 1.126 177.410 176.300 -0.027 0.000 1.046 314 D CA 0.476 54.461 54.000 -0.026 0.000 0.865 314 D CB 0.467 41.245 40.800 -0.037 0.000 0.969 314 D HN 0.095 nan 8.370 nan 0.000 0.509 315 M N -1.913 117.669 119.600 -0.030 0.000 2.289 315 M HA 0.281 4.761 4.480 -0.001 0.000 0.335 315 M C 0.853 177.256 176.300 0.172 0.000 0.961 315 M CA 0.150 55.470 55.300 0.034 0.000 1.018 315 M CB 1.868 34.436 32.600 -0.054 0.000 1.678 315 M HN -0.042 nan 8.290 nan 0.000 0.589 316 G N 1.879 110.750 108.800 0.118 0.000 2.221 316 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.265 316 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.265 316 G C -0.245 174.681 174.900 0.044 0.000 1.041 316 G CA -0.240 44.900 45.100 0.066 0.000 0.807 316 G HN 0.333 nan 8.290 nan 0.000 0.502 317 F N 1.368 121.170 119.950 -0.246 0.000 2.518 317 F HA 0.497 5.024 4.527 -0.001 0.000 0.359 317 F C 1.512 176.981 175.800 -0.552 0.000 1.118 317 F CA 0.506 58.223 58.000 -0.472 0.000 1.287 317 F CB 0.961 39.529 39.000 -0.719 0.000 1.132 317 F HN 0.301 nan 8.300 nan 0.000 0.587 318 T N -0.722 113.507 114.554 -0.541 0.000 2.938 318 T HA 0.262 4.611 4.350 -0.001 0.000 0.285 318 T C 0.955 175.464 174.700 -0.317 0.000 1.028 318 T CA -0.629 61.276 62.100 -0.325 0.000 1.005 318 T CB 1.453 70.190 68.868 -0.219 0.000 1.157 318 T HN 0.724 nan 8.240 nan 0.000 0.550 319 E N 0.349 120.558 120.200 0.015 0.000 2.058 319 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 319 E C 1.559 178.173 176.600 0.023 0.000 0.997 319 E CA 1.805 58.322 56.400 0.194 0.000 0.801 319 E CB -0.101 29.765 29.700 0.277 0.000 0.746 319 E HN 0.823 nan 8.360 nan 0.000 0.450 320 E N 0.324 120.495 120.200 -0.048 0.000 2.285 320 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 320 E C 1.960 178.479 176.600 -0.136 0.000 0.997 320 E CA 0.369 56.730 56.400 -0.066 0.000 0.845 320 E CB 0.056 29.735 29.700 -0.034 0.000 0.782 320 E HN 0.244 nan 8.360 nan 0.000 0.491 321 E N 0.319 120.374 120.200 -0.242 0.000 2.085 321 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 321 E C 1.672 178.138 176.600 -0.222 0.000 0.994 321 E CA 0.991 57.207 56.400 -0.308 0.000 0.801 321 E CB -0.141 29.262 29.700 -0.496 0.000 0.743 321 E HN 0.375 nan 8.360 nan 0.000 0.453 322 F N 1.093 120.855 119.950 -0.314 0.000 2.161 322 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 322 F C 2.542 177.960 175.800 -0.638 0.000 1.089 322 F CA 0.850 58.487 58.000 -0.605 0.000 1.282 322 F CB -0.055 38.184 39.000 -1.268 0.000 1.010 322 F HN -0.061 nan 8.300 nan 0.000 0.485 323 K N 0.232 120.440 120.400 -0.321 0.000 2.026 323 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 323 K C 2.140 178.749 176.600 0.015 0.000 1.048 323 K CA 1.381 57.487 56.287 -0.302 0.000 0.929 323 K CB -0.339 31.958 32.500 -0.338 0.000 0.713 323 K HN 0.150 nan 8.250 nan 0.000 0.439 324 R N 1.722 122.213 120.500 -0.015 0.000 2.096 324 R HA -0.142 4.198 4.340 -0.001 0.000 0.240 324 R C 2.394 178.694 176.300 -0.000 0.000 1.139 324 R CA 1.646 57.757 56.100 0.019 0.000 0.952 324 R CB -0.321 29.953 30.300 -0.044 0.000 0.854 324 R HN 0.262 nan 8.270 nan 0.000 0.436 325 L N -0.859 120.318 121.223 -0.077 0.000 2.217 325 L HA -0.029 4.311 4.340 -0.001 0.000 0.211 325 L C 1.220 178.102 176.870 0.020 0.000 1.107 325 L CA 1.616 56.377 54.840 -0.132 0.000 0.783 325 L CB -1.136 40.699 42.059 -0.374 0.000 0.919 325 L HN 0.194 nan 8.230 nan 0.000 0.442 326 N N 0.981 119.758 118.700 0.129 0.000 2.244 326 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 326 N C 1.920 177.527 175.510 0.162 0.000 1.016 326 N CA 1.130 54.312 53.050 0.220 0.000 0.866 326 N CB 0.129 38.869 38.487 0.422 0.000 0.980 326 N HN 0.333 nan 8.380 nan 0.000 0.430 327 I N 1.986 122.661 120.570 0.175 0.000 2.226 327 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 327 I C 1.821 177.952 176.117 0.024 0.000 1.100 327 I CA 1.036 62.366 61.300 0.051 0.000 1.374 327 I CB -1.130 36.940 38.000 0.116 0.000 1.057 327 I HN 0.102 nan 8.210 nan 0.000 0.413 328 N N 1.107 119.839 118.700 0.054 0.000 2.188 328 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 328 N C 1.926 177.460 175.510 0.039 0.000 1.018 328 N CA 1.504 54.593 53.050 0.064 0.000 0.858 328 N CB -0.146 38.384 38.487 0.072 0.000 0.989 328 N HN 0.345 nan 8.380 nan 0.000 0.426 329 A N 0.916 123.766 122.820 0.050 0.000 1.908 329 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 329 A C 2.354 179.855 177.584 -0.138 0.000 1.181 329 A CA 2.026 54.026 52.037 -0.062 0.000 0.627 329 A CB -0.787 18.248 19.000 0.058 0.000 0.818 329 A HN 0.325 nan 8.150 nan 0.000 0.445 330 A N -0.367 122.410 122.820 -0.071 0.000 1.898 330 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 330 A C 2.085 179.578 177.584 -0.153 0.000 1.181 330 A CA 1.678 53.641 52.037 -0.123 0.000 0.620 330 A CB -0.431 18.484 19.000 -0.141 0.000 0.819 330 A HN 0.522 nan 8.150 nan 0.000 0.442 331 K N 0.199 120.535 120.400 -0.106 0.000 2.113 331 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 331 K C 1.472 178.005 176.600 -0.111 0.000 1.047 331 K CA 1.622 57.863 56.287 -0.076 0.000 0.928 331 K CB -0.146 32.346 32.500 -0.014 0.000 0.716 331 K HN 0.417 nan 8.250 nan 0.000 0.446 332 S N 0.945 116.525 115.700 -0.199 0.000 2.634 332 S HA 0.024 4.494 4.470 -0.001 0.000 0.221 332 S C 0.345 174.663 174.600 -0.470 0.000 0.952 332 S CA -0.339 57.682 58.200 -0.298 0.000 0.930 332 S CB 0.157 63.080 63.200 -0.462 0.000 0.780 332 S HN 0.318 nan 8.310 nan 0.000 0.498 333 S N 0.977 116.461 115.700 -0.358 0.000 2.589 333 S HA 0.278 4.747 4.470 -0.001 0.000 0.265 333 S C 0.008 174.422 174.600 -0.310 0.000 1.342 333 S CA -0.302 57.679 58.200 -0.366 0.000 1.005 333 S CB -0.030 63.031 63.200 -0.233 0.000 0.909 333 S HN 0.193 nan 8.310 nan 0.000 0.555 334 F N 0.391 120.213 119.950 -0.214 0.000 2.798 334 F HA 0.450 4.977 4.527 -0.001 0.000 0.291 334 F C 0.296 175.960 175.800 -0.227 0.000 1.174 334 F CA -1.037 56.689 58.000 -0.457 0.000 1.392 334 F CB -1.086 37.705 39.000 -0.349 0.000 0.966 334 F HN 0.328 nan 8.300 nan 0.000 0.509 335 L N 0.982 122.208 121.223 0.005 0.000 2.421 335 L HA 0.401 4.740 4.340 -0.001 0.000 0.263 335 L C -1.828 175.074 176.870 0.052 0.000 1.122 335 L CA -1.921 52.926 54.840 0.012 0.000 0.804 335 L CB 0.687 42.652 42.059 -0.157 0.000 1.150 335 L HN -0.088 nan 8.230 nan 0.000 0.457 336 P HA -0.100 nan 4.420 nan 0.000 0.266 336 P C 0.053 177.366 177.300 0.022 0.000 1.186 336 P CA 0.145 63.280 63.100 0.058 0.000 0.767 336 P CB 0.518 32.245 31.700 0.043 0.000 0.820 337 E N 2.644 122.866 120.200 0.037 0.000 2.110 337 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 337 E C 1.325 177.925 176.600 0.000 0.000 0.988 337 E CA 1.786 58.198 56.400 0.019 0.000 0.804 337 E CB -0.634 29.084 29.700 0.030 0.000 0.745 337 E HN 0.539 nan 8.360 nan 0.000 0.458 338 D N 0.440 120.842 120.400 0.003 0.000 2.104 338 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 338 D C 1.448 177.735 176.300 -0.020 0.000 0.994 338 D CA 1.436 55.434 54.000 -0.004 0.000 0.830 338 D CB -0.593 40.209 40.800 0.002 0.000 0.959 338 D HN 0.405 nan 8.370 nan 0.000 0.452 339 E N 0.643 120.825 120.200 -0.030 0.000 2.150 339 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 339 E C 2.202 178.735 176.600 -0.112 0.000 0.985 339 E CA 0.840 57.202 56.400 -0.063 0.000 0.814 339 E CB -0.099 29.567 29.700 -0.057 0.000 0.752 339 E HN 0.398 nan 8.360 nan 0.000 0.466 340 K N 1.711 122.045 120.400 -0.109 0.000 2.025 340 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 340 K C 1.989 178.529 176.600 -0.101 0.000 1.049 340 K CA 1.260 57.463 56.287 -0.141 0.000 0.933 340 K CB 0.098 32.535 32.500 -0.105 0.000 0.714 340 K HN -0.185 nan 8.250 nan 0.000 0.438 341 K N 1.243 121.613 120.400 -0.051 0.000 2.152 341 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 341 K C 1.791 178.374 176.600 -0.028 0.000 1.048 341 K CA 1.718 57.994 56.287 -0.019 0.000 0.933 341 K CB -0.015 32.486 32.500 0.002 0.000 0.721 341 K HN 0.326 nan 8.250 nan 0.000 0.447 342 E N -0.335 119.837 120.200 -0.047 0.000 2.047 342 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 342 E C 1.779 178.331 176.600 -0.081 0.000 0.987 342 E CA 0.859 57.229 56.400 -0.050 0.000 0.799 342 E CB -0.151 29.522 29.700 -0.044 0.000 0.752 342 E HN 0.061 nan 8.360 nan 0.000 0.449 343 L N 1.171 122.319 121.223 -0.124 0.000 2.010 343 L HA -0.266 4.074 4.340 -0.001 0.000 0.219 343 L C 2.102 178.849 176.870 -0.206 0.000 1.077 343 L CA 1.755 56.494 54.840 -0.168 0.000 0.773 343 L CB -0.575 41.337 42.059 -0.245 0.000 0.892 343 L HN 0.157 nan 8.230 nan 0.000 0.436 344 L N -0.966 120.133 121.223 -0.207 0.000 2.017 344 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 344 L C 2.315 178.989 176.870 -0.327 0.000 1.073 344 L CA 1.641 56.273 54.840 -0.347 0.000 0.745 344 L CB -0.685 41.266 42.059 -0.180 0.000 0.894 344 L HN 0.390 nan 8.230 nan 0.000 0.432 345 D N 0.090 120.459 120.400 -0.051 0.000 2.106 345 D HA -0.261 4.379 4.640 -0.001 0.000 0.191 345 D C 2.098 178.373 176.300 -0.042 0.000 0.997 345 D CA 1.443 55.474 54.000 0.052 0.000 0.834 345 D CB -0.094 40.727 40.800 0.035 0.000 0.956 345 D HN 0.097 nan 8.370 nan 0.000 0.448 346 L N -0.131 121.033 121.223 -0.098 0.000 1.978 346 L HA -0.199 4.141 4.340 -0.001 0.000 0.218 346 L C 2.144 178.884 176.870 -0.216 0.000 1.075 346 L CA 1.706 56.472 54.840 -0.123 0.000 0.767 346 L CB -0.870 41.124 42.059 -0.109 0.000 0.890 346 L HN 0.156 nan 8.230 nan 0.000 0.434 347 L N -1.371 119.639 121.223 -0.354 0.000 2.017 347 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 347 L C 2.523 179.015 176.870 -0.630 0.000 1.073 347 L CA 1.701 56.157 54.840 -0.639 0.000 0.745 347 L CB -1.691 39.922 42.059 -0.742 0.000 0.894 347 L HN 0.316 nan 8.230 nan 0.000 0.432 348 Y N 0.098 120.252 120.300 -0.244 0.000 2.274 348 Y HA -0.229 4.321 4.550 -0.001 0.000 0.290 348 Y C 2.494 178.359 175.900 -0.059 0.000 1.145 348 Y CA 0.991 59.033 58.100 -0.096 0.000 1.203 348 Y CB -0.729 37.719 38.460 -0.019 0.000 0.984 348 Y HN 0.145 nan 8.280 nan 0.000 0.533 349 K N 0.074 120.516 120.400 0.069 0.000 2.009 349 K HA -0.208 4.112 4.320 -0.001 0.000 0.210 349 K C 2.428 179.043 176.600 0.025 0.000 1.049 349 K CA 1.472 57.783 56.287 0.039 0.000 0.929 349 K CB -0.529 31.980 32.500 0.015 0.000 0.714 349 K HN 0.274 nan 8.250 nan 0.000 0.440 350 A N 0.433 123.223 122.820 -0.049 0.000 1.986 350 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 350 A C 1.833 179.537 177.584 0.200 0.000 1.171 350 A CA 1.373 53.410 52.037 0.000 0.000 0.640 350 A CB -0.907 18.032 19.000 -0.102 0.000 0.811 350 A HN 0.462 nan 8.150 nan 0.000 0.451 351 Y N -1.404 118.936 120.300 0.067 0.000 2.561 351 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 351 Y C 1.781 177.738 175.900 0.095 0.000 1.141 351 Y CA -0.314 57.847 58.100 0.102 0.000 1.303 351 Y CB 0.020 38.576 38.460 0.161 0.000 1.015 351 Y HN 0.222 nan 8.280 nan 0.000 0.547 352 R N 0.000 120.632 120.500 0.220 0.000 2.786 352 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 352 R CA 0.000 56.182 56.100 0.137 0.000 0.921 352 R CB 0.000 30.364 30.300 0.107 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535