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 1xmv_1_A DATA FIRST_RESID 3 DATA SEQUENCE DENKQKALAA ALGQIEKQFG KGSIMRLGED RSMDVETIST GSLSLDIALG DATA SEQUENCE AGGLPMGRIV EIYGPESSGK TTLTLQVIAA AQREGKTCAF IDAEHALDPI DATA SEQUENCE YARKLGVDID NLLCSQPDTG EQALEICDAL ARSGAVDVIV VDSVAALTPK DATA SEQUENCE AEIEXXXXXX XXXXXXXXXS QAMRKLAGNL KQSNTLLIFI NQXXXXXXXX DATA SEQUENCE XXXXXXXXXX NALKFYASVR LDIRRIGAVK EGENVVGSET RVKVVKNKIA DATA SEQUENCE APFKQAEFQI LYGEGINFYG ELVDLGVKEK LIEKAGAWYS YKGEKIGQGK DATA SEQUENCE ANATAWLKDN PETAKEIEKK VRELLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.304 176.300 0.007 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.804 40.800 0.006 0.000 0.688 4 E N 0.956 121.160 120.200 0.007 0.000 2.118 4 E HA -0.165 4.181 4.350 -0.006 0.000 0.195 4 E C 1.768 178.372 176.600 0.007 0.000 0.992 4 E CA 1.224 57.628 56.400 0.007 0.000 0.804 4 E CB -0.260 29.443 29.700 0.006 0.000 0.741 4 E HN 0.340 nan 8.360 nan 0.000 0.458 5 N N 0.951 119.655 118.700 0.006 0.000 2.120 5 N HA -0.217 4.519 4.740 -0.006 0.000 0.188 5 N C 1.960 177.474 175.510 0.007 0.000 1.024 5 N CA 0.985 54.038 53.050 0.006 0.000 0.852 5 N CB 0.069 38.560 38.487 0.006 0.000 1.003 5 N HN -0.028 nan 8.380 nan 0.000 0.424 6 K N 0.601 121.005 120.400 0.008 0.000 2.155 6 K HA -0.103 4.214 4.320 -0.006 0.000 0.203 6 K C 2.046 178.652 176.600 0.010 0.000 1.052 6 K CA 1.028 57.320 56.287 0.009 0.000 0.948 6 K CB 0.121 32.627 32.500 0.009 0.000 0.728 6 K HN 0.302 nan 8.250 nan 0.000 0.448 7 Q N 0.191 119.997 119.800 0.010 0.000 2.119 7 Q HA -0.143 4.194 4.340 -0.006 0.000 0.201 7 Q C 1.798 177.805 176.000 0.010 0.000 0.972 7 Q CA 1.501 57.310 55.803 0.010 0.000 0.847 7 Q CB 0.096 28.840 28.738 0.010 0.000 0.903 7 Q HN 0.259 nan 8.270 nan 0.000 0.433 8 K N 0.198 120.603 120.400 0.009 0.000 2.103 8 K HA -0.021 4.296 4.320 -0.006 0.000 0.204 8 K C 2.061 178.666 176.600 0.009 0.000 1.052 8 K CA 0.921 57.213 56.287 0.008 0.000 0.945 8 K CB -0.041 32.463 32.500 0.007 0.000 0.722 8 K HN 0.095 nan 8.250 nan 0.000 0.443 9 A N 1.413 124.238 122.820 0.009 0.000 1.898 9 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 9 A C 2.092 179.683 177.584 0.012 0.000 1.181 9 A CA 1.049 53.092 52.037 0.010 0.000 0.620 9 A CB -0.430 18.575 19.000 0.009 0.000 0.819 9 A HN 0.216 nan 8.150 nan 0.000 0.442 10 L N -0.255 120.976 121.223 0.013 0.000 2.056 10 L HA -0.001 4.336 4.340 -0.006 0.000 0.207 10 L C 2.657 179.538 176.870 0.017 0.000 1.078 10 L CA 2.122 56.972 54.840 0.017 0.000 0.749 10 L CB -0.767 41.302 42.059 0.017 0.000 0.901 10 L HN 0.325 nan 8.230 nan 0.000 0.433 11 A N -0.431 122.398 122.820 0.015 0.000 1.902 11 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 11 A C 2.441 180.033 177.584 0.013 0.000 1.181 11 A CA 1.897 53.942 52.037 0.014 0.000 0.623 11 A CB -1.175 17.832 19.000 0.012 0.000 0.818 11 A HN 0.577 nan 8.150 nan 0.000 0.443 12 A N -0.237 122.589 122.820 0.011 0.000 1.898 12 A HA 0.203 4.519 4.320 -0.006 0.000 0.216 12 A C 2.515 180.105 177.584 0.010 0.000 1.181 12 A CA 2.006 54.048 52.037 0.008 0.000 0.620 12 A CB -1.021 17.983 19.000 0.006 0.000 0.819 12 A HN 1.040 nan 8.150 nan 0.000 0.442 13 A N -0.133 122.695 122.820 0.015 0.000 1.902 13 A HA -0.052 4.265 4.320 -0.006 0.000 0.217 13 A C 2.160 179.761 177.584 0.029 0.000 1.181 13 A CA 1.521 53.571 52.037 0.021 0.000 0.623 13 A CB -0.634 18.380 19.000 0.024 0.000 0.818 13 A HN 0.472 nan 8.150 nan 0.000 0.443 14 L N -0.800 120.440 121.223 0.029 0.000 2.093 14 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 14 L C 2.798 179.687 176.870 0.031 0.000 1.085 14 L CA 1.004 55.865 54.840 0.036 0.000 0.755 14 L CB -0.820 41.258 42.059 0.032 0.000 0.904 14 L HN 0.502 nan 8.230 nan 0.000 0.435 15 G N -1.044 107.768 108.800 0.019 0.000 2.408 15 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.217 15 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.217 15 G C 1.547 176.447 174.900 -0.000 0.000 1.150 15 G CA 0.151 45.257 45.100 0.010 0.000 0.776 15 G HN 0.242 nan 8.290 nan 0.000 0.542 16 Q N 0.124 119.923 119.800 -0.003 0.000 2.119 16 Q HA 0.049 4.386 4.340 -0.006 0.000 0.201 16 Q C 2.711 178.689 176.000 -0.037 0.000 0.972 16 Q CA 0.638 56.425 55.803 -0.025 0.000 0.847 16 Q CB -0.207 28.520 28.738 -0.019 0.000 0.903 16 Q HN 0.567 nan 8.270 nan 0.000 0.433 17 I N 0.832 121.415 120.570 0.021 0.000 2.179 17 I HA -0.274 3.893 4.170 -0.006 0.000 0.242 17 I C 2.106 178.272 176.117 0.082 0.000 1.088 17 I CA 1.239 62.596 61.300 0.095 0.000 1.357 17 I CB -0.229 37.862 38.000 0.153 0.000 1.051 17 I HN 0.235 nan 8.210 nan 0.000 0.409 18 E N 0.713 120.946 120.200 0.056 0.000 2.110 18 E HA -0.275 4.071 4.350 -0.006 0.000 0.193 18 E C 2.143 178.743 176.600 -0.000 0.000 0.988 18 E CA 1.060 57.489 56.400 0.049 0.000 0.804 18 E CB -0.127 29.595 29.700 0.036 0.000 0.745 18 E HN 0.376 nan 8.360 nan 0.000 0.458 19 K N 0.951 121.327 120.400 -0.039 0.000 2.057 19 K HA -0.253 4.064 4.320 -0.006 0.000 0.207 19 K C 2.233 178.749 176.600 -0.140 0.000 1.049 19 K CA 1.478 57.723 56.287 -0.069 0.000 0.931 19 K CB 0.084 32.543 32.500 -0.068 0.000 0.714 19 K HN -0.062 nan 8.250 nan 0.000 0.440 20 Q N -0.652 118.990 119.800 -0.264 0.000 2.096 20 Q HA -0.029 4.308 4.340 -0.006 0.000 0.197 20 Q C 0.901 176.520 176.000 -0.636 0.000 0.964 20 Q CA 1.565 57.034 55.803 -0.558 0.000 0.838 20 Q CB 0.196 28.384 28.738 -0.917 0.000 0.906 20 Q HN 0.335 nan 8.270 nan 0.000 0.444 21 F N -1.367 118.583 119.950 -0.000 0.000 2.728 21 F HA 0.548 5.072 4.527 -0.005 0.000 0.314 21 F C 0.619 176.421 175.800 0.003 0.000 1.094 21 F CA 0.331 58.331 58.000 -0.001 0.000 1.217 21 F CB 1.149 40.146 39.000 -0.005 0.000 1.056 21 F HN 0.056 nan 8.300 nan 0.000 0.577 22 G N 0.621 109.497 108.800 0.126 0.000 2.576 22 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.686 22 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.686 22 G C 0.400 175.345 174.900 0.075 0.000 1.242 22 G CA -0.907 44.245 45.100 0.086 0.000 0.819 22 G HN -0.155 nan 8.290 nan 0.000 0.655 23 K N 0.487 120.916 120.400 0.049 0.000 2.113 23 K HA -0.103 4.214 4.320 -0.006 0.000 0.208 23 K C 2.471 179.096 176.600 0.041 0.000 1.047 23 K CA 1.931 58.242 56.287 0.039 0.000 0.928 23 K CB -0.479 32.037 32.500 0.027 0.000 0.716 23 K HN 0.932 nan 8.250 nan 0.000 0.446 24 G N 0.726 109.551 108.800 0.041 0.000 3.088 24 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.212 24 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.212 24 G C 1.324 176.245 174.900 0.035 0.000 1.173 24 G CA 0.530 45.648 45.100 0.030 0.000 0.779 24 G HN 0.357 nan 8.290 nan 0.000 0.540 25 S N -0.544 115.194 115.700 0.063 0.000 2.453 25 S HA 0.210 4.676 4.470 -0.006 0.000 0.231 25 S C 0.647 175.276 174.600 0.048 0.000 1.005 25 S CA 0.181 58.422 58.200 0.067 0.000 0.949 25 S CB 0.262 63.558 63.200 0.160 0.000 0.774 25 S HN 0.326 nan 8.310 nan 0.000 0.510 26 I N 0.089 120.690 120.570 0.051 0.000 2.743 26 I HA 0.532 4.699 4.170 -0.006 0.000 0.292 26 I C -1.835 174.304 176.117 0.036 0.000 1.343 26 I CA -1.028 60.297 61.300 0.043 0.000 1.038 26 I CB 1.965 39.999 38.000 0.056 0.000 1.311 26 I HN 0.199 nan 8.210 nan 0.000 0.426 27 M N 5.642 125.261 119.600 0.031 0.000 2.644 27 M HA 0.516 4.993 4.480 -0.006 0.000 0.273 27 M C -1.135 175.186 176.300 0.036 0.000 1.253 27 M CA -0.796 54.521 55.300 0.028 0.000 0.852 27 M CB 2.616 35.225 32.600 0.015 0.000 1.708 27 M HN 0.370 nan 8.290 nan 0.000 0.471 28 R N 1.034 121.555 120.500 0.034 0.000 2.297 28 R HA 0.423 4.760 4.340 -0.006 0.000 0.308 28 R C 0.727 177.054 176.300 0.045 0.000 1.029 28 R CA -0.315 55.809 56.100 0.040 0.000 0.929 28 R CB 0.952 31.273 30.300 0.034 0.000 1.046 28 R HN 0.697 nan 8.270 nan 0.000 0.461 29 L N 1.667 122.928 121.223 0.063 0.000 2.187 29 L HA -0.137 4.200 4.340 -0.006 0.000 0.213 29 L C 1.917 178.822 176.870 0.059 0.000 1.100 29 L CA 1.543 56.429 54.840 0.077 0.000 0.765 29 L CB -0.244 41.890 42.059 0.125 0.000 0.904 29 L HN 0.856 nan 8.230 nan 0.000 0.437 30 G N -0.207 108.622 108.800 0.048 0.000 3.042 30 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.212 30 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.212 30 G C 0.462 175.380 174.900 0.031 0.000 1.166 30 G CA -0.333 44.791 45.100 0.039 0.000 0.767 30 G HN 0.524 nan 8.290 nan 0.000 0.546 31 E N 1.559 121.776 120.200 0.029 0.000 2.415 31 E HA 0.036 4.383 4.350 -0.006 0.000 0.263 31 E C -0.311 176.302 176.600 0.021 0.000 0.995 31 E CA -0.037 56.378 56.400 0.024 0.000 0.915 31 E CB 0.709 30.422 29.700 0.022 0.000 0.951 31 E HN 0.315 nan 8.360 nan 0.000 0.449 32 D N 4.184 124.596 120.400 0.020 0.000 2.434 32 D HA 0.008 4.645 4.640 -0.006 0.000 0.232 32 D C 0.058 176.368 176.300 0.017 0.000 1.166 32 D CA -0.216 53.795 54.000 0.019 0.000 0.830 32 D CB 0.066 40.878 40.800 0.020 0.000 0.960 32 D HN 0.348 nan 8.370 nan 0.000 0.497 33 R N 0.152 120.662 120.500 0.016 0.000 2.664 33 R HA 0.447 4.784 4.340 -0.006 0.000 0.286 33 R C -1.189 175.118 176.300 0.012 0.000 0.967 33 R CA -0.533 55.575 56.100 0.014 0.000 0.933 33 R CB 1.817 32.126 30.300 0.014 0.000 1.146 33 R HN 0.018 nan 8.270 nan 0.000 0.468 34 S N 3.407 119.113 115.700 0.011 0.000 2.599 34 S HA 0.444 4.910 4.470 -0.006 0.000 0.287 34 S C -0.391 174.215 174.600 0.009 0.000 1.105 34 S CA -0.855 57.350 58.200 0.009 0.000 0.899 34 S CB 1.316 64.520 63.200 0.008 0.000 1.100 34 S HN 0.609 nan 8.310 nan 0.000 0.482 35 M N 2.724 122.330 119.600 0.009 0.000 2.245 35 M HA 0.181 4.658 4.480 -0.006 0.000 0.344 35 M C -0.375 175.930 176.300 0.010 0.000 1.170 35 M CA 0.003 55.309 55.300 0.011 0.000 1.135 35 M CB 0.207 32.815 32.600 0.013 0.000 1.574 35 M HN 0.582 nan 8.290 nan 0.000 0.452 36 D N 3.531 123.937 120.400 0.010 0.000 2.342 36 D HA 0.276 4.913 4.640 -0.006 0.000 0.260 36 D C -0.631 175.674 176.300 0.008 0.000 1.278 36 D CA 0.276 54.281 54.000 0.008 0.000 0.910 36 D CB 0.289 41.093 40.800 0.008 0.000 1.079 36 D HN 0.377 nan 8.370 nan 0.000 0.496 37 V N -0.168 119.750 119.914 0.006 0.000 2.971 37 V HA 0.420 4.537 4.120 -0.006 0.000 0.309 37 V C -0.244 175.851 176.094 0.002 0.000 1.130 37 V CA -1.209 61.095 62.300 0.006 0.000 0.964 37 V CB 2.431 34.259 31.823 0.008 0.000 1.029 37 V HN 0.308 nan 8.190 nan 0.000 0.427 38 E N 2.305 122.505 120.200 0.001 0.000 2.338 38 E HA 0.582 4.928 4.350 -0.006 0.000 0.272 38 E C -0.106 176.491 176.600 -0.005 0.000 1.029 38 E CA 0.145 56.543 56.400 -0.003 0.000 0.872 38 E CB 1.098 30.795 29.700 -0.005 0.000 1.015 38 E HN 1.128 nan 8.360 nan 0.000 0.417 39 T N 1.389 115.937 114.554 -0.009 0.000 2.887 39 T HA 0.625 4.971 4.350 -0.006 0.000 0.292 39 T C -0.244 174.444 174.700 -0.021 0.000 1.087 39 T CA -0.877 61.215 62.100 -0.012 0.000 1.009 39 T CB 0.899 69.761 68.868 -0.010 0.000 1.203 39 T HN 0.376 nan 8.240 nan 0.000 0.518 40 I N 1.554 122.109 120.570 -0.025 0.000 2.498 40 I HA 0.404 4.570 4.170 -0.006 0.000 0.290 40 I C 0.470 176.561 176.117 -0.043 0.000 1.032 40 I CA -0.998 60.279 61.300 -0.037 0.000 1.073 40 I CB 2.201 40.179 38.000 -0.037 0.000 1.251 40 I HN 0.809 nan 8.210 nan 0.000 0.426 41 S N 2.549 118.214 115.700 -0.058 0.000 2.568 41 S HA 0.023 4.489 4.470 -0.006 0.000 0.282 41 S C 1.334 175.886 174.600 -0.079 0.000 1.338 41 S CA 0.189 58.347 58.200 -0.069 0.000 1.045 41 S CB 0.651 63.793 63.200 -0.096 0.000 0.873 41 S HN 0.808 nan 8.310 nan 0.000 0.516 42 T N 1.313 115.819 114.554 -0.079 0.000 3.100 42 T HA 0.339 4.685 4.350 -0.006 0.000 0.253 42 T C 1.468 176.084 174.700 -0.141 0.000 1.118 42 T CA 0.660 62.705 62.100 -0.092 0.000 1.058 42 T CB -0.316 68.505 68.868 -0.079 0.000 0.953 42 T HN 1.595 nan 8.240 nan 0.000 0.515 43 G N 0.698 109.406 108.800 -0.154 0.000 2.195 43 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.246 43 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.246 43 G C 0.182 174.976 174.900 -0.176 0.000 0.984 43 G CA 0.192 45.176 45.100 -0.194 0.000 0.633 43 G HN 1.065 nan 8.290 nan 0.000 0.525 44 S N -0.142 115.437 115.700 -0.202 0.000 2.456 44 S HA 0.618 5.084 4.470 -0.006 0.000 0.316 44 S C 1.162 175.725 174.600 -0.061 0.000 1.089 44 S CA 0.008 58.047 58.200 -0.268 0.000 1.101 44 S CB 1.420 64.222 63.200 -0.662 0.000 0.995 44 S HN 0.977 nan 8.310 nan 0.000 0.468 45 L N 5.935 127.179 121.223 0.035 0.000 2.056 45 L HA 0.032 4.369 4.340 -0.006 0.000 0.207 45 L C 2.530 179.408 176.870 0.013 0.000 1.078 45 L CA 2.730 57.600 54.840 0.050 0.000 0.749 45 L CB -1.138 40.882 42.059 -0.064 0.000 0.901 45 L HN 0.892 nan 8.230 nan 0.000 0.433 46 S N -0.945 114.766 115.700 0.018 0.000 2.383 46 S HA -0.184 4.283 4.470 -0.006 0.000 0.227 46 S C 1.996 176.648 174.600 0.086 0.000 1.026 46 S CA 1.262 59.503 58.200 0.069 0.000 0.981 46 S CB -1.002 62.275 63.200 0.130 0.000 0.818 46 S HN 0.385 nan 8.310 nan 0.000 0.472 47 L N 2.290 123.565 121.223 0.087 0.000 2.109 47 L HA 0.073 4.409 4.340 -0.006 0.000 0.207 47 L C 1.574 178.465 176.870 0.036 0.000 1.086 47 L CA 1.868 56.759 54.840 0.084 0.000 0.760 47 L CB -0.966 41.143 42.059 0.083 0.000 0.910 47 L HN 0.077 nan 8.230 nan 0.000 0.437 48 D N -0.306 120.102 120.400 0.014 0.000 2.178 48 D HA -0.161 4.475 4.640 -0.006 0.000 0.201 48 D C 2.234 178.546 176.300 0.019 0.000 0.980 48 D CA 1.160 55.166 54.000 0.010 0.000 0.842 48 D CB 0.033 40.838 40.800 0.008 0.000 0.948 48 D HN 0.284 nan 8.370 nan 0.000 0.472 49 I N 0.877 121.464 120.570 0.028 0.000 2.286 49 I HA -0.109 4.057 4.170 -0.006 0.000 0.245 49 I C 2.412 178.546 176.117 0.030 0.000 1.104 49 I CA 0.553 61.870 61.300 0.028 0.000 1.397 49 I CB -1.280 36.738 38.000 0.031 0.000 1.072 49 I HN -0.120 nan 8.210 nan 0.000 0.417 50 A N 0.732 123.575 122.820 0.038 0.000 2.019 50 A HA -0.131 4.185 4.320 -0.006 0.000 0.219 50 A C 2.312 179.909 177.584 0.022 0.000 1.164 50 A CA 1.134 53.193 52.037 0.038 0.000 0.644 50 A CB -0.795 18.237 19.000 0.054 0.000 0.805 50 A HN 0.422 nan 8.150 nan 0.000 0.449 51 L N -1.537 119.697 121.223 0.018 0.000 2.465 51 L HA 0.053 4.389 4.340 -0.006 0.000 0.224 51 L C 2.172 179.043 176.870 0.001 0.000 1.145 51 L CA 0.655 55.499 54.840 0.005 0.000 0.834 51 L CB -0.354 41.709 42.059 0.006 0.000 0.944 51 L HN 0.607 nan 8.230 nan 0.000 0.451 52 G N -0.154 108.651 108.800 0.008 0.000 2.507 52 G HA2 -0.439 3.517 3.960 -0.006 0.000 0.240 52 G HA3 -0.439 3.517 3.960 -0.006 0.000 0.240 52 G C 1.101 176.005 174.900 0.007 0.000 1.119 52 G CA 0.594 45.698 45.100 0.007 0.000 0.664 52 G HN 0.468 nan 8.290 nan 0.000 0.516 53 A N 0.174 122.997 122.820 0.005 0.000 2.238 53 A HA 0.565 4.882 4.320 -0.006 0.000 0.210 53 A C 2.565 180.152 177.584 0.004 0.000 1.179 53 A CA 1.898 53.938 52.037 0.004 0.000 0.827 53 A CB -0.410 18.591 19.000 0.003 0.000 0.856 53 A HN 2.575 nan 8.150 nan 0.000 0.488 54 G N -2.815 105.988 108.800 0.005 0.000 2.157 54 G HA2 0.290 4.247 3.960 -0.006 0.000 0.239 54 G HA3 0.290 4.247 3.960 -0.006 0.000 0.239 54 G C 0.827 175.724 174.900 -0.004 0.000 0.982 54 G CA 0.328 45.430 45.100 0.004 0.000 0.650 54 G HN 2.107 nan 8.290 nan 0.000 0.527 55 G N -1.490 107.306 108.800 -0.006 0.000 2.317 55 G HA2 0.522 4.479 3.960 -0.006 0.000 0.293 55 G HA3 0.522 4.479 3.960 -0.006 0.000 0.293 55 G C -0.864 174.031 174.900 -0.009 0.000 1.287 55 G CA -0.539 44.553 45.100 -0.014 0.000 0.850 55 G HN 0.839 nan 8.290 nan 0.000 0.515 56 L N 2.197 123.413 121.223 -0.012 0.000 2.349 56 L HA 0.392 4.728 4.340 -0.006 0.000 0.275 56 L C -1.687 175.181 176.870 -0.004 0.000 1.115 56 L CA -1.618 53.219 54.840 -0.005 0.000 0.820 56 L CB 1.483 43.539 42.059 -0.005 0.000 1.135 56 L HN 0.314 nan 8.230 nan 0.000 0.445 57 P HA 0.122 nan 4.420 nan 0.000 0.276 57 P C -0.695 176.608 177.300 0.004 0.000 1.243 57 P CA -0.243 62.860 63.100 0.005 0.000 0.768 57 P CB 0.891 32.598 31.700 0.011 0.000 0.856 58 M N 2.052 121.652 119.600 0.000 0.000 2.243 58 M HA 0.280 4.756 4.480 -0.006 0.000 0.341 58 M C 1.509 177.811 176.300 0.005 0.000 1.130 58 M CA 0.998 56.297 55.300 -0.002 0.000 1.162 58 M CB 0.088 32.684 32.600 -0.006 0.000 1.497 58 M HN 0.757 nan 8.290 nan 0.000 0.456 59 G N 1.164 109.966 108.800 0.003 0.000 2.179 59 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.260 59 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.260 59 G C 0.025 174.939 174.900 0.022 0.000 0.977 59 G CA -0.201 44.905 45.100 0.010 0.000 0.641 59 G HN 0.555 nan 8.290 nan 0.000 0.533 60 R N -0.503 120.012 120.500 0.024 0.000 2.902 60 R HA 0.766 5.102 4.340 -0.006 0.000 0.258 60 R C 0.127 176.455 176.300 0.047 0.000 1.071 60 R CA -1.131 54.996 56.100 0.045 0.000 1.024 60 R CB 0.807 31.135 30.300 0.047 0.000 1.184 60 R HN 0.227 nan 8.270 nan 0.000 0.492 61 I N 1.020 121.642 120.570 0.087 0.000 2.392 61 I HA 0.322 4.489 4.170 -0.006 0.000 0.295 61 I C -0.295 175.898 176.117 0.126 0.000 0.985 61 I CA -0.852 60.519 61.300 0.118 0.000 1.221 61 I CB 1.751 39.878 38.000 0.212 0.000 1.366 61 I HN -0.020 nan 8.210 nan 0.000 0.467 62 V N 5.656 125.641 119.914 0.118 0.000 2.735 62 V HA 0.373 4.489 4.120 -0.006 0.000 0.310 62 V C -0.385 175.814 176.094 0.174 0.000 1.061 62 V CA -0.664 61.705 62.300 0.114 0.000 0.913 62 V CB 2.082 33.942 31.823 0.061 0.000 1.005 62 V HN 0.735 nan 8.190 nan 0.000 0.428 63 E N 4.038 124.341 120.200 0.172 0.000 2.187 63 E HA 0.657 5.004 4.350 -0.006 0.000 0.268 63 E C -1.621 175.075 176.600 0.159 0.000 0.896 63 E CA -0.613 55.914 56.400 0.212 0.000 0.766 63 E CB 1.746 31.578 29.700 0.219 0.000 1.142 63 E HN 0.647 nan 8.360 nan 0.000 0.408 64 I N 5.591 126.252 120.570 0.152 0.000 2.439 64 I HA 0.321 4.488 4.170 -0.006 0.000 0.285 64 I C -1.136 175.051 176.117 0.116 0.000 1.021 64 I CA -1.004 60.332 61.300 0.060 0.000 1.091 64 I CB 0.897 38.929 38.000 0.053 0.000 1.242 64 I HN 0.505 nan 8.210 nan 0.000 0.439 65 Y N 4.190 124.522 120.300 0.053 0.000 2.545 65 Y HA 0.994 5.542 4.550 -0.003 0.000 0.348 65 Y C -0.217 175.704 175.900 0.035 0.000 1.002 65 Y CA -1.241 56.883 58.100 0.040 0.000 1.039 65 Y CB 2.020 40.493 38.460 0.022 0.000 1.271 65 Y HN 0.659 nan 8.280 nan 0.000 0.467 66 G N 1.169 110.111 108.800 0.236 0.000 2.325 66 G HA2 0.431 4.388 3.960 -0.006 0.000 0.297 66 G HA3 0.431 4.388 3.960 -0.006 0.000 0.297 66 G C -3.571 171.397 174.900 0.113 0.000 1.448 66 G CA -1.360 43.826 45.100 0.145 0.000 0.838 66 G HN 0.498 nan 8.290 nan 0.000 0.579 67 P HA 0.230 nan 4.420 nan 0.000 0.271 67 P C 0.046 177.375 177.300 0.049 0.000 1.233 67 P CA -0.268 62.866 63.100 0.057 0.000 0.789 67 P CB 0.582 32.307 31.700 0.042 0.000 0.951 68 E N 0.925 121.150 120.200 0.041 0.000 2.442 68 E HA -0.018 4.328 4.350 -0.006 0.000 0.262 68 E C -0.247 176.374 176.600 0.035 0.000 1.004 68 E CA 0.514 56.937 56.400 0.038 0.000 0.928 68 E CB -0.264 29.454 29.700 0.031 0.000 0.937 68 E HN 0.427 nan 8.360 nan 0.000 0.446 69 S N 1.100 116.822 115.700 0.036 0.000 3.382 69 S HA -0.221 4.246 4.470 -0.006 0.000 0.293 69 S C 0.834 175.455 174.600 0.036 0.000 1.262 69 S CA 0.979 59.198 58.200 0.032 0.000 0.969 69 S CB -1.977 61.239 63.200 0.027 0.000 1.136 69 S HN 0.737 nan 8.310 nan 0.000 0.635 70 S N 0.053 115.777 115.700 0.040 0.000 2.501 70 S HA 0.454 4.921 4.470 -0.006 0.000 0.220 70 S C 1.577 176.209 174.600 0.054 0.000 0.997 70 S CA 0.817 59.037 58.200 0.033 0.000 0.919 70 S CB 0.499 63.714 63.200 0.025 0.000 0.778 70 S HN 2.016 nan 8.310 nan 0.000 0.523 71 G N 1.247 110.093 108.800 0.076 0.000 2.159 71 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.170 71 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.170 71 G C 0.649 175.618 174.900 0.115 0.000 1.007 71 G CA 0.113 45.282 45.100 0.114 0.000 0.672 71 G HN 0.430 nan 8.290 nan 0.000 0.507 72 K N -0.077 120.379 120.400 0.094 0.000 2.002 72 K HA -0.060 4.256 4.320 -0.006 0.000 0.209 72 K C 2.537 179.200 176.600 0.104 0.000 1.048 72 K CA 1.916 58.259 56.287 0.093 0.000 0.930 72 K CB -0.360 32.194 32.500 0.091 0.000 0.714 72 K HN 0.283 nan 8.250 nan 0.000 0.438 73 T N 0.845 115.469 114.554 0.117 0.000 2.746 73 T HA -0.131 4.216 4.350 -0.006 0.000 0.267 73 T C 1.980 176.746 174.700 0.110 0.000 1.039 73 T CA 1.768 63.946 62.100 0.131 0.000 1.142 73 T CB -0.394 68.559 68.868 0.142 0.000 0.866 73 T HN 0.275 nan 8.240 nan 0.000 0.444 74 T N 2.307 116.944 114.554 0.137 0.000 2.684 74 T HA -0.003 4.343 4.350 -0.006 0.000 0.267 74 T C 1.954 176.674 174.700 0.033 0.000 1.036 74 T CA 0.905 63.081 62.100 0.128 0.000 1.148 74 T CB -0.474 68.510 68.868 0.192 0.000 0.863 74 T HN 0.227 nan 8.240 nan 0.000 0.436 75 L N 0.970 122.224 121.223 0.051 0.000 2.017 75 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 75 L C 3.089 179.956 176.870 -0.005 0.000 1.073 75 L CA 1.851 56.698 54.840 0.012 0.000 0.745 75 L CB -0.945 41.142 42.059 0.047 0.000 0.894 75 L HN 0.484 nan 8.230 nan 0.000 0.432 76 T N -2.447 112.124 114.554 0.028 0.000 2.867 76 T HA -0.157 4.190 4.350 -0.006 0.000 0.268 76 T C 1.821 176.514 174.700 -0.012 0.000 1.057 76 T CA 0.877 62.994 62.100 0.029 0.000 1.136 76 T CB -0.459 68.464 68.868 0.091 0.000 0.874 76 T HN 0.230 nan 8.240 nan 0.000 0.466 77 L N 0.404 121.600 121.223 -0.045 0.000 2.141 77 L HA -0.022 4.315 4.340 -0.006 0.000 0.209 77 L C 3.186 179.976 176.870 -0.133 0.000 1.094 77 L CA 1.215 55.985 54.840 -0.117 0.000 0.763 77 L CB -0.558 41.401 42.059 -0.167 0.000 0.908 77 L HN 0.323 nan 8.230 nan 0.000 0.437 78 Q N -0.740 118.986 119.800 -0.124 0.000 2.230 78 Q HA -0.111 4.225 4.340 -0.006 0.000 0.202 78 Q C 2.352 178.282 176.000 -0.116 0.000 0.963 78 Q CA 0.973 56.692 55.803 -0.140 0.000 0.866 78 Q CB 0.095 28.743 28.738 -0.149 0.000 0.931 78 Q HN 0.380 nan 8.270 nan 0.000 0.452 79 V N 1.088 120.951 119.914 -0.085 0.000 2.358 79 V HA -0.240 3.877 4.120 -0.006 0.000 0.246 79 V C 2.147 178.200 176.094 -0.068 0.000 1.047 79 V CA 1.398 63.657 62.300 -0.069 0.000 1.035 79 V CB -0.349 31.449 31.823 -0.041 0.000 0.658 79 V HN 0.317 nan 8.190 nan 0.000 0.452 80 I N 0.432 120.963 120.570 -0.065 0.000 2.208 80 I HA -0.266 3.900 4.170 -0.006 0.000 0.245 80 I C 2.664 178.732 176.117 -0.082 0.000 1.097 80 I CA 1.561 62.823 61.300 -0.064 0.000 1.363 80 I CB -0.556 37.404 38.000 -0.068 0.000 1.051 80 I HN 0.302 nan 8.210 nan 0.000 0.413 81 A N 0.667 123.424 122.820 -0.105 0.000 1.902 81 A HA -0.193 4.123 4.320 -0.006 0.000 0.217 81 A C 2.530 180.052 177.584 -0.104 0.000 1.181 81 A CA 1.937 53.906 52.037 -0.113 0.000 0.623 81 A CB -0.833 18.083 19.000 -0.139 0.000 0.818 81 A HN 0.449 nan 8.150 nan 0.000 0.443 82 A N -0.246 122.510 122.820 -0.107 0.000 1.902 82 A HA 0.180 4.496 4.320 -0.006 0.000 0.217 82 A C 2.502 180.038 177.584 -0.080 0.000 1.181 82 A CA 2.068 54.043 52.037 -0.104 0.000 0.623 82 A CB -0.972 17.963 19.000 -0.108 0.000 0.818 82 A HN 1.026 nan 8.150 nan 0.000 0.443 83 A N -0.670 122.109 122.820 -0.068 0.000 1.873 83 A HA -0.195 4.121 4.320 -0.006 0.000 0.215 83 A C 2.120 179.673 177.584 -0.051 0.000 1.186 83 A CA 1.596 53.601 52.037 -0.053 0.000 0.616 83 A CB -0.609 18.364 19.000 -0.045 0.000 0.823 83 A HN 0.633 nan 8.150 nan 0.000 0.442 84 Q N -1.071 118.695 119.800 -0.056 0.000 2.124 84 Q HA -0.170 4.167 4.340 -0.006 0.000 0.202 84 Q C 2.292 178.259 176.000 -0.054 0.000 0.977 84 Q CA 1.491 57.263 55.803 -0.053 0.000 0.850 84 Q CB -0.156 28.547 28.738 -0.059 0.000 0.901 84 Q HN 0.601 nan 8.270 nan 0.000 0.429 85 R N 0.993 121.455 120.500 -0.063 0.000 2.120 85 R HA -0.124 4.213 4.340 -0.006 0.000 0.234 85 R C 1.028 177.297 176.300 -0.053 0.000 1.123 85 R CA 1.120 57.182 56.100 -0.063 0.000 0.975 85 R CB 0.193 30.446 30.300 -0.077 0.000 0.866 85 R HN 0.262 nan 8.270 nan 0.000 0.446 86 E N -1.180 118.991 120.200 -0.050 0.000 2.437 86 E HA 0.111 4.458 4.350 -0.006 0.000 0.189 86 E C 0.432 177.011 176.600 -0.034 0.000 1.054 86 E CA 0.341 56.716 56.400 -0.041 0.000 0.874 86 E CB 0.723 30.398 29.700 -0.040 0.000 1.011 86 E HN 0.522 nan 8.360 nan 0.000 0.474 87 G N 2.261 111.040 108.800 -0.035 0.000 2.143 87 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.248 87 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.248 87 G C 0.050 174.934 174.900 -0.027 0.000 0.991 87 G CA 0.185 45.267 45.100 -0.030 0.000 0.689 87 G HN 0.184 nan 8.290 nan 0.000 0.522 88 K N 0.432 120.814 120.400 -0.030 0.000 2.144 88 K HA 0.484 4.801 4.320 -0.006 0.000 0.270 88 K C 0.167 176.751 176.600 -0.026 0.000 1.005 88 K CA -0.202 56.069 56.287 -0.027 0.000 0.932 88 K CB 0.885 33.368 32.500 -0.028 0.000 1.021 88 K HN 0.073 nan 8.250 nan 0.000 0.462 89 T N 2.123 116.665 114.554 -0.021 0.000 2.780 89 T HA 0.214 4.560 4.350 -0.006 0.000 0.294 89 T C -0.342 174.349 174.700 -0.015 0.000 0.949 89 T CA -0.380 61.709 62.100 -0.017 0.000 1.074 89 T CB 0.018 68.877 68.868 -0.014 0.000 0.910 89 T HN 0.521 nan 8.240 nan 0.000 0.501 90 C N 2.894 122.187 119.300 -0.011 0.000 2.614 90 C HA 0.952 5.409 4.460 -0.006 0.000 0.320 90 C C 0.409 175.410 174.990 0.018 0.000 1.200 90 C CA -0.925 58.092 59.018 -0.002 0.000 1.700 90 C CB 0.885 28.621 27.740 -0.007 0.000 2.275 90 C HN 1.005 nan 8.230 nan 0.000 0.492 91 A N 1.405 124.245 122.820 0.034 0.000 2.414 91 A HA 0.851 5.168 4.320 -0.006 0.000 0.306 91 A C -1.425 176.239 177.584 0.132 0.000 1.054 91 A CA -0.254 51.820 52.037 0.061 0.000 0.724 91 A CB 1.018 20.028 19.000 0.018 0.000 1.267 91 A HN 0.801 nan 8.150 nan 0.000 0.418 92 F N 3.770 123.704 119.950 -0.028 0.000 2.460 92 F HA 0.591 5.115 4.527 -0.006 0.000 0.341 92 F C -0.941 174.855 175.800 -0.008 0.000 1.130 92 F CA -1.346 56.642 58.000 -0.020 0.000 0.962 92 F CB 1.145 40.139 39.000 -0.010 0.000 1.171 92 F HN 0.356 nan 8.300 nan 0.000 0.436 93 I N 5.006 125.334 120.570 -0.404 0.000 2.307 93 I HA 0.198 4.365 4.170 -0.006 0.000 0.289 93 I C -0.504 175.290 176.117 -0.538 0.000 1.021 93 I CA -0.449 60.660 61.300 -0.319 0.000 1.224 93 I CB 0.737 38.619 38.000 -0.196 0.000 1.376 93 I HN 0.498 nan 8.210 nan 0.000 0.470 94 D N 5.068 125.232 120.400 -0.393 0.000 2.256 94 D HA 0.640 5.276 4.640 -0.006 0.000 0.240 94 D C 0.281 176.551 176.300 -0.051 0.000 1.062 94 D CA -0.362 53.455 54.000 -0.305 0.000 0.832 94 D CB 1.972 42.726 40.800 -0.076 0.000 1.135 94 D HN 0.595 nan 8.370 nan 0.000 0.484 95 A N 3.681 126.445 122.820 -0.093 0.000 2.551 95 A HA 0.143 4.459 4.320 -0.006 0.000 0.252 95 A C 1.297 178.701 177.584 -0.300 0.000 1.199 95 A CA -0.223 51.731 52.037 -0.139 0.000 0.972 95 A CB 0.241 19.181 19.000 -0.099 0.000 1.153 95 A HN 0.514 nan 8.150 nan 0.000 0.559 96 E N 0.017 120.126 120.200 -0.151 0.000 2.216 96 E HA 0.032 4.379 4.350 -0.006 0.000 0.192 96 E C -0.563 176.021 176.600 -0.028 0.000 0.973 96 E CA 0.493 56.831 56.400 -0.104 0.000 0.851 96 E CB -0.318 29.399 29.700 0.030 0.000 0.804 96 E HN 0.779 nan 8.360 nan 0.000 0.477 97 H N -0.792 118.321 119.070 0.072 0.000 2.748 97 H HA -0.176 4.377 4.556 -0.004 0.000 0.322 97 H C 0.239 175.615 175.328 0.080 0.000 1.208 97 H CA 0.061 56.155 56.048 0.076 0.000 1.151 97 H CB -1.237 28.553 29.762 0.047 0.000 1.505 97 H HN 0.234 nan 8.280 nan 0.000 0.429 98 A N 0.615 123.566 122.820 0.218 0.000 2.704 98 A HA 0.242 4.558 4.320 -0.006 0.000 0.260 98 A C 0.300 177.959 177.584 0.124 0.000 1.144 98 A CA -0.466 51.658 52.037 0.145 0.000 0.985 98 A CB 0.655 19.723 19.000 0.113 0.000 1.256 98 A HN 0.204 nan 8.150 nan 0.000 0.598 99 L N 1.345 122.657 121.223 0.149 0.000 2.455 99 L HA 0.356 4.692 4.340 -0.006 0.000 0.272 99 L C -0.501 176.384 176.870 0.024 0.000 1.174 99 L CA 0.435 55.307 54.840 0.053 0.000 0.869 99 L CB 0.473 42.513 42.059 -0.033 0.000 1.130 99 L HN 0.216 nan 8.230 nan 0.000 0.474 100 D N 7.160 127.572 120.400 0.020 0.000 2.473 100 D HA 0.308 4.945 4.640 -0.006 0.000 0.226 100 D C -1.777 174.535 176.300 0.020 0.000 1.089 100 D CA -2.178 51.840 54.000 0.031 0.000 0.883 100 D CB 1.442 42.268 40.800 0.043 0.000 1.029 100 D HN 0.384 nan 8.370 nan 0.000 0.517 101 P HA -0.120 nan 4.420 nan 0.000 0.219 101 P C 1.696 178.983 177.300 -0.022 0.000 1.146 101 P CA 0.674 63.752 63.100 -0.037 0.000 0.808 101 P CB 0.620 32.300 31.700 -0.034 0.000 0.779 102 I N -1.684 118.893 120.570 0.012 0.000 2.202 102 I HA -0.241 3.925 4.170 -0.006 0.000 0.242 102 I C 2.748 178.892 176.117 0.044 0.000 1.091 102 I CA 1.344 62.657 61.300 0.022 0.000 1.368 102 I CB -0.835 37.187 38.000 0.035 0.000 1.058 102 I HN -0.121 nan 8.210 nan 0.000 0.410 103 Y N 1.914 122.166 120.300 -0.081 0.000 2.200 103 Y HA -0.180 4.367 4.550 -0.006 0.000 0.290 103 Y C 2.501 178.341 175.900 -0.100 0.000 1.137 103 Y CA 1.040 59.078 58.100 -0.103 0.000 1.163 103 Y CB -0.497 37.884 38.460 -0.131 0.000 0.988 103 Y HN 0.097 nan 8.280 nan 0.000 0.518 104 A N 0.784 123.510 122.820 -0.155 0.000 1.902 104 A HA -0.201 4.116 4.320 -0.006 0.000 0.217 104 A C 2.352 179.803 177.584 -0.222 0.000 1.181 104 A CA 1.861 53.747 52.037 -0.252 0.000 0.623 104 A CB -0.611 18.279 19.000 -0.182 0.000 0.818 104 A HN 0.521 nan 8.150 nan 0.000 0.443 105 R N -0.853 119.561 120.500 -0.144 0.000 2.120 105 R HA -0.123 4.214 4.340 -0.006 0.000 0.234 105 R C 2.211 178.434 176.300 -0.128 0.000 1.123 105 R CA 1.490 57.521 56.100 -0.116 0.000 0.975 105 R CB -0.222 30.035 30.300 -0.072 0.000 0.866 105 R HN 0.422 nan 8.270 nan 0.000 0.446 106 K N 1.363 121.677 120.400 -0.143 0.000 2.147 106 K HA -0.065 4.252 4.320 -0.006 0.000 0.205 106 K C 1.679 178.162 176.600 -0.194 0.000 1.049 106 K CA 1.191 57.399 56.287 -0.133 0.000 0.936 106 K CB -0.121 32.323 32.500 -0.093 0.000 0.722 106 K HN 0.129 nan 8.250 nan 0.000 0.446 107 L N -1.319 119.718 121.223 -0.309 0.000 2.554 107 L HA 0.161 4.497 4.340 -0.006 0.000 0.226 107 L C 1.155 177.897 176.870 -0.213 0.000 1.137 107 L CA 0.560 55.217 54.840 -0.306 0.000 0.863 107 L CB -0.102 41.695 42.059 -0.436 0.000 0.985 107 L HN 0.568 nan 8.230 nan 0.000 0.451 108 G N -0.485 108.209 108.800 -0.176 0.000 2.184 108 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.206 108 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.206 108 G C 0.210 175.032 174.900 -0.130 0.000 0.995 108 G CA -0.185 44.832 45.100 -0.139 0.000 0.651 108 G HN 0.042 nan 8.290 nan 0.000 0.511 109 V N 1.651 121.477 119.914 -0.148 0.000 2.637 109 V HA 0.363 4.480 4.120 -0.006 0.000 0.296 109 V C 0.599 176.630 176.094 -0.105 0.000 1.046 109 V CA 0.393 62.614 62.300 -0.132 0.000 1.066 109 V CB 1.641 33.369 31.823 -0.159 0.000 0.968 109 V HN 0.358 nan 8.190 nan 0.000 0.483 110 D N 4.658 125.006 120.400 -0.087 0.000 2.494 110 D HA 0.154 4.790 4.640 -0.006 0.000 0.217 110 D C 1.063 177.323 176.300 -0.067 0.000 1.153 110 D CA -0.308 53.651 54.000 -0.068 0.000 0.954 110 D CB 0.345 41.111 40.800 -0.057 0.000 1.034 110 D HN 0.296 nan 8.370 nan 0.000 0.518 111 I N 2.126 122.653 120.570 -0.071 0.000 2.163 111 I HA -0.248 3.919 4.170 -0.006 0.000 0.243 111 I C 1.438 177.528 176.117 -0.046 0.000 1.085 111 I CA 1.081 62.340 61.300 -0.068 0.000 1.347 111 I CB -0.480 37.480 38.000 -0.067 0.000 1.044 111 I HN 0.395 nan 8.210 nan 0.000 0.408 112 D N 0.833 121.210 120.400 -0.038 0.000 2.158 112 D HA -0.190 4.447 4.640 -0.006 0.000 0.197 112 D C 1.523 177.809 176.300 -0.023 0.000 0.995 112 D CA 1.139 55.123 54.000 -0.027 0.000 0.846 112 D CB -0.319 40.465 40.800 -0.025 0.000 0.941 112 D HN 0.385 nan 8.370 nan 0.000 0.456 113 N N 0.150 118.834 118.700 -0.027 0.000 2.270 113 N HA 0.024 4.760 4.740 -0.006 0.000 0.198 113 N C 0.190 175.689 175.510 -0.018 0.000 1.117 113 N CA -0.193 52.844 53.050 -0.022 0.000 0.845 113 N CB 0.650 39.122 38.487 -0.025 0.000 0.980 113 N HN 0.154 nan 8.380 nan 0.000 0.486 114 L N 1.890 123.100 121.223 -0.022 0.000 2.313 114 L HA 0.278 4.614 4.340 -0.006 0.000 0.282 114 L C -0.233 176.646 176.870 0.015 0.000 1.092 114 L CA -0.152 54.682 54.840 -0.011 0.000 0.831 114 L CB 0.347 42.385 42.059 -0.037 0.000 1.159 114 L HN -0.059 nan 8.230 nan 0.000 0.442 115 L N 5.271 126.511 121.223 0.029 0.000 2.397 115 L HA 0.338 4.674 4.340 -0.006 0.000 0.271 115 L C -0.085 176.834 176.870 0.081 0.000 1.148 115 L CA -0.143 54.721 54.840 0.039 0.000 0.825 115 L CB 1.137 43.212 42.059 0.026 0.000 1.117 115 L HN 0.741 nan 8.230 nan 0.000 0.456 116 C N 2.271 121.618 119.300 0.077 0.000 2.783 116 C HA 0.710 5.167 4.460 -0.006 0.000 0.312 116 C C -0.360 174.670 174.990 0.066 0.000 1.182 116 C CA -0.374 58.715 59.018 0.119 0.000 1.432 116 C CB 1.734 29.569 27.740 0.158 0.000 1.933 116 C HN 0.826 nan 8.230 nan 0.000 0.473 117 S N 3.388 119.116 115.700 0.047 0.000 2.547 117 S HA 0.621 5.088 4.470 -0.006 0.000 0.281 117 S C -1.335 173.273 174.600 0.014 0.000 1.118 117 S CA -0.309 57.901 58.200 0.018 0.000 0.947 117 S CB 1.485 64.684 63.200 -0.002 0.000 1.053 117 S HN 0.842 nan 8.310 nan 0.000 0.482 118 Q N 3.453 123.268 119.800 0.026 0.000 2.907 118 Q HA 0.314 4.651 4.340 -0.006 0.000 0.262 118 Q C -2.542 173.493 176.000 0.058 0.000 0.997 118 Q CA -1.710 54.128 55.803 0.058 0.000 0.797 118 Q CB 1.123 29.881 28.738 0.033 0.000 1.228 118 Q HN 0.465 nan 8.270 nan 0.000 0.466 119 P HA -0.051 nan 4.420 nan 0.000 0.267 119 P C 0.055 177.382 177.300 0.046 0.000 1.200 119 P CA 0.044 63.162 63.100 0.031 0.000 0.772 119 P CB 0.874 32.582 31.700 0.013 0.000 0.855 120 D N -0.462 119.958 120.400 0.033 0.000 2.194 120 D HA -0.027 4.609 4.640 -0.006 0.000 0.204 120 D C 0.861 177.176 176.300 0.024 0.000 0.964 120 D CA 1.355 55.375 54.000 0.034 0.000 0.846 120 D CB 0.068 40.883 40.800 0.024 0.000 0.962 120 D HN 0.518 nan 8.370 nan 0.000 0.490 121 T N -4.186 110.378 114.554 0.016 0.000 2.883 121 T HA 0.512 4.858 4.350 -0.006 0.000 0.296 121 T C 1.264 175.968 174.700 0.007 0.000 1.117 121 T CA -0.410 61.696 62.100 0.009 0.000 1.006 121 T CB 1.815 70.687 68.868 0.007 0.000 1.191 121 T HN -0.098 nan 8.240 nan 0.000 0.508 122 G N 0.241 109.042 108.800 0.002 0.000 2.422 122 G HA2 -0.113 3.844 3.960 -0.006 0.000 0.218 122 G HA3 -0.113 3.844 3.960 -0.006 0.000 0.218 122 G C 1.020 175.925 174.900 0.008 0.000 1.146 122 G CA 0.837 45.939 45.100 0.003 0.000 0.769 122 G HN 0.806 nan 8.290 nan 0.000 0.547 123 E N -0.123 120.079 120.200 0.005 0.000 2.106 123 E HA -0.071 4.276 4.350 -0.006 0.000 0.192 123 E C 2.409 179.013 176.600 0.008 0.000 0.984 123 E CA 0.966 57.369 56.400 0.005 0.000 0.806 123 E CB -0.204 29.497 29.700 0.002 0.000 0.750 123 E HN 0.571 nan 8.360 nan 0.000 0.458 124 Q N -0.009 119.796 119.800 0.008 0.000 2.079 124 Q HA -0.139 4.198 4.340 -0.006 0.000 0.200 124 Q C 2.098 178.103 176.000 0.008 0.000 0.974 124 Q CA 1.343 57.150 55.803 0.007 0.000 0.840 124 Q CB -0.123 28.620 28.738 0.008 0.000 0.898 124 Q HN 0.314 nan 8.270 nan 0.000 0.430 125 A N 0.696 123.522 122.820 0.011 0.000 1.902 125 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 125 A C 2.011 179.607 177.584 0.021 0.000 1.181 125 A CA 1.197 53.240 52.037 0.011 0.000 0.623 125 A CB -0.688 18.323 19.000 0.017 0.000 0.818 125 A HN 0.431 nan 8.150 nan 0.000 0.443 126 L N -0.916 120.329 121.223 0.036 0.000 2.093 126 L HA -0.170 4.167 4.340 -0.006 0.000 0.208 126 L C 2.564 179.445 176.870 0.020 0.000 1.085 126 L CA 1.449 56.317 54.840 0.047 0.000 0.755 126 L CB -0.548 41.539 42.059 0.047 0.000 0.904 126 L HN 0.468 nan 8.230 nan 0.000 0.435 127 E N 0.234 120.439 120.200 0.010 0.000 2.106 127 E HA -0.183 4.163 4.350 -0.006 0.000 0.192 127 E C 2.288 178.886 176.600 -0.002 0.000 0.984 127 E CA 1.008 57.410 56.400 0.002 0.000 0.806 127 E CB 0.001 29.702 29.700 0.002 0.000 0.750 127 E HN 0.496 nan 8.360 nan 0.000 0.458 128 I N 0.512 121.080 120.570 -0.003 0.000 2.252 128 I HA -0.282 3.885 4.170 -0.006 0.000 0.245 128 I C 2.355 178.462 176.117 -0.017 0.000 1.102 128 I CA 0.509 61.804 61.300 -0.009 0.000 1.385 128 I CB -0.188 37.806 38.000 -0.011 0.000 1.064 128 I HN 0.246 nan 8.210 nan 0.000 0.414 129 C N 0.493 119.780 119.300 -0.021 0.000 2.429 129 C HA -0.211 4.246 4.460 -0.006 0.000 0.277 129 C C 2.559 177.531 174.990 -0.029 0.000 1.262 129 C CA 1.385 60.379 59.018 -0.039 0.000 1.733 129 C CB -0.980 26.733 27.740 -0.046 0.000 2.010 129 C HN 0.548 nan 8.230 nan 0.000 0.483 130 D N 0.463 120.854 120.400 -0.015 0.000 2.144 130 D HA -0.077 4.560 4.640 -0.006 0.000 0.199 130 D C 2.133 178.425 176.300 -0.013 0.000 0.984 130 D CA 1.466 55.458 54.000 -0.014 0.000 0.834 130 D CB -0.097 40.697 40.800 -0.009 0.000 0.955 130 D HN 0.409 nan 8.370 nan 0.000 0.465 131 A N -0.081 122.732 122.820 -0.012 0.000 1.930 131 A HA -0.055 4.261 4.320 -0.006 0.000 0.217 131 A C 2.320 179.896 177.584 -0.012 0.000 1.175 131 A CA 0.842 52.873 52.037 -0.010 0.000 0.627 131 A CB -0.695 18.300 19.000 -0.008 0.000 0.815 131 A HN 0.343 nan 8.150 nan 0.000 0.443 132 L N -0.914 120.299 121.223 -0.017 0.000 2.093 132 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 132 L C 3.083 179.941 176.870 -0.020 0.000 1.085 132 L CA 0.915 55.744 54.840 -0.019 0.000 0.755 132 L CB -0.548 41.496 42.059 -0.024 0.000 0.904 132 L HN 0.441 nan 8.230 nan 0.000 0.435 133 A N 0.211 123.018 122.820 -0.023 0.000 1.902 133 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 133 A C 2.343 179.919 177.584 -0.014 0.000 1.181 133 A CA 1.366 53.391 52.037 -0.021 0.000 0.623 133 A CB -0.445 18.541 19.000 -0.023 0.000 0.818 133 A HN 0.306 nan 8.150 nan 0.000 0.443 134 R N 0.237 120.730 120.500 -0.012 0.000 2.280 134 R HA -0.063 4.273 4.340 -0.006 0.000 0.207 134 R C 2.366 178.662 176.300 -0.007 0.000 1.043 134 R CA 1.104 57.199 56.100 -0.008 0.000 1.006 134 R CB -0.235 30.061 30.300 -0.007 0.000 0.885 134 R HN 0.744 nan 8.270 nan 0.000 0.467 135 S N -0.539 115.155 115.700 -0.009 0.000 2.423 135 S HA -0.039 4.427 4.470 -0.006 0.000 0.231 135 S C 1.657 176.253 174.600 -0.007 0.000 1.014 135 S CA 0.865 59.060 58.200 -0.008 0.000 0.965 135 S CB -0.027 63.167 63.200 -0.008 0.000 0.785 135 S HN 0.458 nan 8.310 nan 0.000 0.495 136 G N 0.644 109.439 108.800 -0.008 0.000 2.155 136 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.257 136 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.257 136 G C 0.602 175.497 174.900 -0.008 0.000 0.983 136 G CA 0.196 45.291 45.100 -0.007 0.000 0.676 136 G HN 1.511 nan 8.290 nan 0.000 0.528 137 A N -1.181 121.633 122.820 -0.010 0.000 2.469 137 A HA 0.703 5.020 4.320 -0.006 0.000 0.245 137 A C 0.584 178.161 177.584 -0.012 0.000 1.221 137 A CA 0.888 52.919 52.037 -0.010 0.000 0.946 137 A CB 0.915 19.909 19.000 -0.009 0.000 1.049 137 A HN 0.958 nan 8.150 nan 0.000 0.529 138 V N 1.129 121.035 119.914 -0.013 0.000 2.417 138 V HA 0.251 4.367 4.120 -0.006 0.000 0.291 138 V C -0.017 176.066 176.094 -0.018 0.000 1.024 138 V CA -0.527 61.764 62.300 -0.016 0.000 0.861 138 V CB 1.623 33.435 31.823 -0.018 0.000 0.985 138 V HN 0.396 nan 8.190 nan 0.000 0.436 139 D N 2.463 122.852 120.400 -0.019 0.000 2.262 139 D HA 0.093 4.730 4.640 -0.006 0.000 0.212 139 D C 0.172 176.457 176.300 -0.024 0.000 0.964 139 D CA 1.172 55.159 54.000 -0.020 0.000 0.875 139 D CB 1.188 41.975 40.800 -0.020 0.000 0.996 139 D HN 0.345 nan 8.370 nan 0.000 0.497 140 V N 1.746 121.645 119.914 -0.025 0.000 2.686 140 V HA 0.388 4.504 4.120 -0.006 0.000 0.306 140 V C -0.468 175.609 176.094 -0.029 0.000 1.065 140 V CA -0.678 61.605 62.300 -0.028 0.000 0.894 140 V CB 2.717 34.527 31.823 -0.023 0.000 1.004 140 V HN -0.076 nan 8.190 nan 0.000 0.424 141 I N 4.416 124.954 120.570 -0.054 0.000 2.436 141 I HA 0.584 4.750 4.170 -0.006 0.000 0.289 141 I C -0.855 175.202 176.117 -0.100 0.000 1.010 141 I CA -0.909 60.348 61.300 -0.073 0.000 1.098 141 I CB 2.244 40.174 38.000 -0.116 0.000 1.266 141 I HN 0.269 nan 8.210 nan 0.000 0.434 142 V N 6.957 126.843 119.914 -0.047 0.000 2.448 142 V HA 0.394 4.510 4.120 -0.006 0.000 0.295 142 V C -0.212 175.782 176.094 -0.167 0.000 1.025 142 V CA -0.685 61.590 62.300 -0.042 0.000 0.859 142 V CB 2.185 34.106 31.823 0.163 0.000 0.988 142 V HN 0.391 nan 8.190 nan 0.000 0.431 143 V N 3.908 123.690 119.914 -0.220 0.000 2.357 143 V HA 0.491 4.608 4.120 -0.006 0.000 0.284 143 V C -0.596 175.435 176.094 -0.106 0.000 1.018 143 V CA -0.351 61.822 62.300 -0.213 0.000 0.841 143 V CB 1.608 33.331 31.823 -0.167 0.000 0.991 143 V HN 0.872 nan 8.190 nan 0.000 0.437 144 D N 3.612 123.874 120.400 -0.230 0.000 2.469 144 D HA 0.550 5.186 4.640 -0.006 0.000 0.251 144 D C -0.377 175.865 176.300 -0.097 0.000 1.173 144 D CA 0.055 54.000 54.000 -0.093 0.000 0.882 144 D CB 2.028 42.822 40.800 -0.010 0.000 1.129 144 D HN 0.652 nan 8.370 nan 0.000 0.549 145 S N 1.094 116.775 115.700 -0.031 0.000 2.704 145 S HA 0.424 4.891 4.470 -0.006 0.000 0.296 145 S C 1.083 175.710 174.600 0.044 0.000 1.138 145 S CA -0.638 57.581 58.200 0.031 0.000 0.875 145 S CB 1.328 64.553 63.200 0.042 0.000 1.151 145 S HN 0.019 nan 8.310 nan 0.000 0.500 146 V N 1.362 121.322 119.914 0.077 0.000 2.287 146 V HA -0.134 3.982 4.120 -0.006 0.000 0.248 146 V C 3.025 179.107 176.094 -0.021 0.000 1.053 146 V CA 2.545 64.856 62.300 0.019 0.000 1.027 146 V CB -1.617 30.175 31.823 -0.050 0.000 0.646 146 V HN 1.026 nan 8.190 nan 0.000 0.447 147 A N -0.339 122.473 122.820 -0.015 0.000 2.070 147 A HA -0.019 4.297 4.320 -0.006 0.000 0.220 147 A C 2.211 179.778 177.584 -0.029 0.000 1.159 147 A CA 1.832 53.854 52.037 -0.025 0.000 0.656 147 A CB -0.488 18.504 19.000 -0.014 0.000 0.800 147 A HN 0.607 nan 8.150 nan 0.000 0.453 148 A N -1.324 121.478 122.820 -0.030 0.000 2.195 148 A HA 0.419 4.736 4.320 -0.006 0.000 0.210 148 A C 0.512 178.069 177.584 -0.045 0.000 1.165 148 A CA -0.057 51.951 52.037 -0.049 0.000 0.806 148 A CB -0.146 18.808 19.000 -0.076 0.000 0.847 148 A HN 0.293 nan 8.150 nan 0.000 0.482 149 L N 2.453 123.658 121.223 -0.030 0.000 2.536 149 L HA 0.174 4.510 4.340 -0.006 0.000 0.282 149 L C 0.041 176.897 176.870 -0.023 0.000 1.147 149 L CA 0.790 55.618 54.840 -0.021 0.000 0.936 149 L CB -0.340 41.714 42.059 -0.008 0.000 1.279 149 L HN 0.073 nan 8.230 nan 0.000 0.461 150 T N 5.300 119.842 114.554 -0.021 0.000 2.817 150 T HA 0.345 4.691 4.350 -0.006 0.000 0.293 150 T C -2.261 172.432 174.700 -0.012 0.000 0.964 150 T CA -1.249 60.840 62.100 -0.018 0.000 1.085 150 T CB 1.018 69.877 68.868 -0.016 0.000 0.921 150 T HN 0.228 nan 8.240 nan 0.000 0.502 151 P HA 0.114 nan 4.420 nan 0.000 0.268 151 P C 0.904 178.201 177.300 -0.005 0.000 1.205 151 P CA -0.361 62.734 63.100 -0.009 0.000 0.771 151 P CB 0.710 32.404 31.700 -0.010 0.000 0.858 152 K N 3.384 123.783 120.400 -0.002 0.000 2.020 152 K HA -0.255 4.062 4.320 -0.006 0.000 0.212 152 K C 1.790 178.390 176.600 -0.000 0.000 1.050 152 K CA 2.024 58.311 56.287 0.000 0.000 0.929 152 K CB -0.680 31.821 32.500 0.001 0.000 0.714 152 K HN 0.464 nan 8.250 nan 0.000 0.443 153 A N 1.154 123.973 122.820 -0.001 0.000 1.948 153 A HA -0.259 4.057 4.320 -0.006 0.000 0.220 153 A C 2.019 179.602 177.584 -0.002 0.000 1.177 153 A CA 2.056 54.092 52.037 -0.001 0.000 0.636 153 A CB -0.609 18.390 19.000 -0.002 0.000 0.815 153 A HN 0.643 nan 8.150 nan 0.000 0.449 154 E N -0.377 119.821 120.200 -0.003 0.000 2.107 154 E HA -0.110 4.236 4.350 -0.006 0.000 0.191 154 E C 1.812 178.410 176.600 -0.002 0.000 0.982 154 E CA 0.991 57.389 56.400 -0.004 0.000 0.809 154 E CB -0.180 29.516 29.700 -0.007 0.000 0.756 154 E HN 0.689 nan 8.360 nan 0.000 0.459 155 I N 0.849 121.419 120.570 -0.001 0.000 2.493 155 I HA -0.152 4.014 4.170 -0.006 0.000 0.254 155 I C 1.016 177.135 176.117 0.003 0.000 1.160 155 I CA 0.755 62.056 61.300 0.002 0.000 1.445 155 I CB -0.097 37.905 38.000 0.004 0.000 1.086 155 I HN 0.098 nan 8.210 nan 0.000 0.433 173 Q N 2.866 122.677 119.800 0.019 0.000 2.119 173 Q HA 0.196 4.533 4.340 -0.006 0.000 0.201 173 Q C 1.828 177.807 176.000 -0.034 0.000 0.972 173 Q CA 1.876 57.682 55.803 0.006 0.000 0.847 173 Q CB -0.879 27.865 28.738 0.010 0.000 0.903 173 Q HN 0.539 nan 8.270 nan 0.000 0.433 174 A N 0.826 123.622 122.820 -0.040 0.000 1.930 174 A HA -0.060 4.257 4.320 -0.006 0.000 0.217 174 A C 2.155 179.677 177.584 -0.103 0.000 1.175 174 A CA 1.665 53.672 52.037 -0.050 0.000 0.627 174 A CB -0.473 18.511 19.000 -0.027 0.000 0.815 174 A HN 0.342 nan 8.150 nan 0.000 0.443 175 M N -0.238 119.259 119.600 -0.172 0.000 2.117 175 M HA -0.075 4.401 4.480 -0.006 0.000 0.262 175 M C 2.079 178.017 176.300 -0.603 0.000 1.065 175 M CA 1.750 56.838 55.300 -0.353 0.000 1.114 175 M CB -0.492 31.855 32.600 -0.421 0.000 1.361 175 M HN 0.469 nan 8.290 nan 0.000 0.408 176 R N -0.190 119.985 120.500 -0.542 0.000 2.083 176 R HA -0.226 4.110 4.340 -0.006 0.000 0.237 176 R C 2.323 178.528 176.300 -0.160 0.000 1.137 176 R CA 2.129 58.015 56.100 -0.356 0.000 0.951 176 R CB -0.363 29.921 30.300 -0.027 0.000 0.851 176 R HN 0.439 nan 8.270 nan 0.000 0.434 177 K N 0.482 120.819 120.400 -0.104 0.000 2.057 177 K HA -0.119 4.197 4.320 -0.006 0.000 0.206 177 K C 2.213 178.782 176.600 -0.053 0.000 1.050 177 K CA 1.113 57.369 56.287 -0.052 0.000 0.935 177 K CB -0.145 32.335 32.500 -0.033 0.000 0.715 177 K HN 0.239 nan 8.250 nan 0.000 0.439 178 L N 0.633 121.811 121.223 -0.075 0.000 1.989 178 L HA -0.191 4.145 4.340 -0.006 0.000 0.211 178 L C 2.475 179.322 176.870 -0.039 0.000 1.071 178 L CA 1.664 56.477 54.840 -0.045 0.000 0.749 178 L CB -0.580 41.464 42.059 -0.025 0.000 0.890 178 L HN 0.360 nan 8.230 nan 0.000 0.431 179 A N -0.235 122.540 122.820 -0.075 0.000 1.908 179 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 179 A C 2.273 179.868 177.584 0.018 0.000 1.181 179 A CA 1.817 53.846 52.037 -0.012 0.000 0.627 179 A CB -1.315 17.684 19.000 -0.002 0.000 0.818 179 A HN 0.543 nan 8.150 nan 0.000 0.445 180 G N -0.428 108.377 108.800 0.008 0.000 2.418 180 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.217 180 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.217 180 G C 1.445 176.352 174.900 0.013 0.000 1.158 180 G CA 1.096 46.210 45.100 0.023 0.000 0.771 180 G HN 0.710 nan 8.290 nan 0.000 0.545 181 N N -0.048 118.652 118.700 0.001 0.000 2.188 181 N HA 0.023 4.760 4.740 -0.006 0.000 0.184 181 N C 2.199 177.708 175.510 -0.001 0.000 1.018 181 N CA 0.433 53.482 53.050 -0.001 0.000 0.858 181 N CB -0.136 38.346 38.487 -0.008 0.000 0.989 181 N HN 0.219 nan 8.380 nan 0.000 0.426 182 L N 0.955 122.177 121.223 -0.002 0.000 2.083 182 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 182 L C 2.521 179.395 176.870 0.007 0.000 1.083 182 L CA 0.941 55.779 54.840 -0.003 0.000 0.752 182 L CB -0.266 41.792 42.059 -0.003 0.000 0.899 182 L HN 0.119 nan 8.230 nan 0.000 0.433 183 K N 0.100 120.510 120.400 0.017 0.000 2.025 183 K HA -0.221 4.096 4.320 -0.006 0.000 0.207 183 K C 2.134 178.743 176.600 0.015 0.000 1.049 183 K CA 1.469 57.770 56.287 0.023 0.000 0.933 183 K CB -0.149 32.372 32.500 0.035 0.000 0.714 183 K HN 0.155 nan 8.250 nan 0.000 0.438 184 Q N 0.785 120.592 119.800 0.013 0.000 2.135 184 Q HA -0.090 4.247 4.340 -0.006 0.000 0.204 184 Q C 1.574 177.577 176.000 0.005 0.000 0.981 184 Q CA 2.318 58.127 55.803 0.009 0.000 0.856 184 Q CB -0.229 28.514 28.738 0.008 0.000 0.902 184 Q HN 0.297 nan 8.270 nan 0.000 0.425 185 S N -1.319 114.382 115.700 0.002 0.000 2.575 185 S HA 0.113 4.579 4.470 -0.006 0.000 0.215 185 S C 0.478 175.076 174.600 -0.003 0.000 0.966 185 S CA 0.369 58.568 58.200 -0.002 0.000 0.911 185 S CB -0.088 63.108 63.200 -0.006 0.000 0.780 185 S HN 0.548 nan 8.310 nan 0.000 0.514 186 N N 0.910 119.610 118.700 -0.000 0.000 2.754 186 N HA -0.143 4.594 4.740 -0.006 0.000 0.248 186 N C -1.148 174.358 175.510 -0.006 0.000 1.093 186 N CA 1.075 54.124 53.050 -0.001 0.000 0.699 186 N CB -1.936 36.550 38.487 -0.001 0.000 1.016 186 N HN 0.510 nan 8.380 nan 0.000 0.552 187 T N 1.001 115.549 114.554 -0.009 0.000 2.767 187 T HA 0.449 4.796 4.350 -0.006 0.000 0.288 187 T C 0.173 174.860 174.700 -0.021 0.000 0.963 187 T CA -0.607 61.482 62.100 -0.018 0.000 1.019 187 T CB 1.253 70.106 68.868 -0.024 0.000 0.923 187 T HN 0.307 nan 8.240 nan 0.000 0.468 188 L N 4.979 126.187 121.223 -0.026 0.000 2.331 188 L HA 0.664 5.001 4.340 -0.006 0.000 0.278 188 L C -0.930 175.906 176.870 -0.056 0.000 1.106 188 L CA -0.273 54.549 54.840 -0.029 0.000 0.824 188 L CB 0.400 42.445 42.059 -0.023 0.000 1.142 188 L HN 0.643 nan 8.230 nan 0.000 0.443 189 L N 6.265 127.443 121.223 -0.075 0.000 2.381 189 L HA 0.623 4.960 4.340 -0.006 0.000 0.274 189 L C -1.236 175.530 176.870 -0.174 0.000 0.988 189 L CA -0.364 54.378 54.840 -0.164 0.000 0.824 189 L CB 1.453 43.372 42.059 -0.234 0.000 1.263 189 L HN 0.654 nan 8.230 nan 0.000 0.410 190 I N 4.444 124.896 120.570 -0.196 0.000 2.378 190 I HA 0.342 4.509 4.170 -0.006 0.000 0.291 190 I C -1.066 174.944 176.117 -0.178 0.000 0.992 190 I CA -0.361 60.876 61.300 -0.106 0.000 1.154 190 I CB 1.541 39.527 38.000 -0.023 0.000 1.315 190 I HN 0.417 nan 8.210 nan 0.000 0.448 191 F N 6.340 126.308 119.950 0.030 0.000 2.415 191 F HA 0.492 5.017 4.527 -0.004 0.000 0.348 191 F C 0.305 176.131 175.800 0.043 0.000 1.119 191 F CA -0.451 57.564 58.000 0.024 0.000 1.069 191 F CB 1.190 40.205 39.000 0.025 0.000 1.124 191 F HN 0.197 nan 8.300 nan 0.000 0.472 192 I N 4.038 124.744 120.570 0.227 0.000 2.331 192 I HA 0.238 4.404 4.170 -0.006 0.000 0.292 192 I C -0.299 175.914 176.117 0.160 0.000 0.998 192 I CA -0.456 60.944 61.300 0.166 0.000 1.267 192 I CB 1.042 39.118 38.000 0.127 0.000 1.386 192 I HN 0.489 nan 8.210 nan 0.000 0.476 193 N N 6.033 124.829 118.700 0.160 0.000 2.296 193 N HA 0.326 5.062 4.740 -0.006 0.000 0.294 193 N C -1.146 174.442 175.510 0.129 0.000 1.033 193 N CA -0.442 52.682 53.050 0.123 0.000 0.839 193 N CB 2.360 40.916 38.487 0.116 0.000 1.395 193 N HN 0.609 nan 8.380 nan 0.000 0.479 214 A N 1.659 124.537 122.820 0.097 0.000 1.859 214 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 214 A C 2.163 179.889 177.584 0.237 0.000 1.198 214 A CA 1.722 53.907 52.037 0.248 0.000 0.629 214 A CB -0.734 18.372 19.000 0.176 0.000 0.830 214 A HN 0.177 nan 8.150 nan 0.000 0.446 215 L N 0.012 121.250 121.223 0.024 0.000 2.046 215 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 215 L C 2.352 179.206 176.870 -0.026 0.000 1.077 215 L CA 2.707 57.536 54.840 -0.018 0.000 0.747 215 L CB -0.661 41.288 42.059 -0.184 0.000 0.896 215 L HN 0.520 nan 8.230 nan 0.000 0.432 216 K N -1.473 118.816 120.400 -0.185 0.000 2.113 216 K HA -0.228 4.088 4.320 -0.006 0.000 0.208 216 K C 1.860 178.257 176.600 -0.338 0.000 1.047 216 K CA 2.012 58.096 56.287 -0.339 0.000 0.928 216 K CB -0.219 31.908 32.500 -0.622 0.000 0.716 216 K HN 0.331 nan 8.250 nan 0.000 0.446 217 F N -1.173 118.754 119.950 -0.039 0.000 2.446 217 F HA 0.073 4.597 4.527 -0.005 0.000 0.292 217 F C 1.591 177.294 175.800 -0.162 0.000 1.096 217 F CA 0.308 58.229 58.000 -0.132 0.000 1.438 217 F CB -0.377 38.479 39.000 -0.240 0.000 1.107 217 F HN -0.036 nan 8.300 nan 0.000 0.546 218 Y N 0.378 120.780 120.300 0.170 0.000 2.519 218 Y HA 0.338 4.884 4.550 -0.007 0.000 0.287 218 Y C 1.548 177.511 175.900 0.105 0.000 1.128 218 Y CA -0.220 57.955 58.100 0.124 0.000 1.282 218 Y CB -0.736 37.787 38.460 0.105 0.000 1.027 218 Y HN -0.119 nan 8.280 nan 0.000 0.551 219 A N -0.451 122.501 122.820 0.220 0.000 2.440 219 A HA 0.262 4.579 4.320 -0.006 0.000 0.251 219 A C 1.262 178.917 177.584 0.118 0.000 1.089 219 A CA 0.251 52.389 52.037 0.168 0.000 0.779 219 A CB 0.293 19.378 19.000 0.141 0.000 1.022 219 A HN 0.275 nan 8.150 nan 0.000 0.492 220 S N 0.289 116.050 115.700 0.102 0.000 2.478 220 S HA 0.177 4.643 4.470 -0.006 0.000 0.222 220 S C 0.314 174.939 174.600 0.042 0.000 1.008 220 S CA 0.486 58.726 58.200 0.066 0.000 0.928 220 S CB 0.092 63.328 63.200 0.060 0.000 0.781 220 S HN 0.560 nan 8.310 nan 0.000 0.518 221 V N 1.920 121.865 119.914 0.052 0.000 2.686 221 V HA 0.487 4.603 4.120 -0.006 0.000 0.306 221 V C -0.831 175.297 176.094 0.057 0.000 1.065 221 V CA -0.821 61.499 62.300 0.034 0.000 0.894 221 V CB 2.092 33.930 31.823 0.025 0.000 1.004 221 V HN 0.117 nan 8.190 nan 0.000 0.424 222 R N 4.562 125.091 120.500 0.050 0.000 2.513 222 R HA 0.746 5.082 4.340 -0.006 0.000 0.301 222 R C -1.581 174.732 176.300 0.021 0.000 0.968 222 R CA -0.675 55.477 56.100 0.087 0.000 0.872 222 R CB 2.274 32.664 30.300 0.151 0.000 1.177 222 R HN 0.551 nan 8.270 nan 0.000 0.444 223 L N 2.100 123.288 121.223 -0.060 0.000 2.341 223 L HA 0.388 4.725 4.340 -0.006 0.000 0.278 223 L C -0.475 176.078 176.870 -0.528 0.000 1.005 223 L CA -0.835 53.902 54.840 -0.171 0.000 0.818 223 L CB 1.903 43.912 42.059 -0.084 0.000 1.259 223 L HN 0.505 nan 8.230 nan 0.000 0.418 224 D N 4.665 124.758 120.400 -0.512 0.000 2.373 224 D HA 0.365 5.001 4.640 -0.006 0.000 0.227 224 D C -1.050 175.065 176.300 -0.308 0.000 1.091 224 D CA -0.183 53.391 54.000 -0.711 0.000 0.840 224 D CB 1.608 42.217 40.800 -0.318 0.000 1.060 224 D HN 0.406 nan 8.370 nan 0.000 0.502 225 I N 3.371 123.786 120.570 -0.257 0.000 2.530 225 I HA 0.542 4.709 4.170 -0.006 0.000 0.297 225 I C -0.993 175.084 176.117 -0.067 0.000 1.011 225 I CA -0.827 60.405 61.300 -0.113 0.000 1.107 225 I CB 1.374 39.346 38.000 -0.047 0.000 1.285 225 I HN 0.333 nan 8.210 nan 0.000 0.436 226 R N 5.758 126.217 120.500 -0.068 0.000 2.680 226 R HA 0.421 4.757 4.340 -0.006 0.000 0.269 226 R C -1.370 174.892 176.300 -0.063 0.000 1.026 226 R CA -0.891 55.183 56.100 -0.043 0.000 0.889 226 R CB 1.697 31.981 30.300 -0.028 0.000 1.241 226 R HN 0.698 nan 8.270 nan 0.000 0.463 227 R N 4.364 124.842 120.500 -0.037 0.000 2.265 227 R HA 0.257 4.593 4.340 -0.006 0.000 0.314 227 R C 0.538 176.815 176.300 -0.039 0.000 1.053 227 R CA -0.081 55.995 56.100 -0.039 0.000 0.931 227 R CB 0.407 30.700 30.300 -0.011 0.000 1.024 227 R HN 0.704 nan 8.270 nan 0.000 0.457 228 I N 0.881 121.419 120.570 -0.054 0.000 4.009 228 I HA 0.530 4.697 4.170 -0.006 0.000 0.331 228 I C 0.223 176.321 176.117 -0.032 0.000 1.462 228 I CA -0.344 60.930 61.300 -0.044 0.000 1.117 228 I CB 0.929 38.895 38.000 -0.058 0.000 1.091 228 I HN 0.697 nan 8.210 nan 0.000 0.410 229 G N 0.967 109.751 108.800 -0.026 0.000 2.313 229 G HA2 0.579 4.535 3.960 -0.006 0.000 0.296 229 G HA3 0.579 4.535 3.960 -0.006 0.000 0.296 229 G C -1.995 172.901 174.900 -0.007 0.000 1.356 229 G CA -0.209 44.882 45.100 -0.015 0.000 0.833 229 G HN 0.378 nan 8.290 nan 0.000 0.552 230 A N -0.850 121.969 122.820 -0.001 0.000 2.340 230 A HA 0.846 5.162 4.320 -0.006 0.000 0.331 230 A C -0.481 177.109 177.584 0.010 0.000 1.140 230 A CA -0.627 51.414 52.037 0.007 0.000 0.801 230 A CB 1.868 20.871 19.000 0.005 0.000 1.234 230 A HN 1.569 nan 8.150 nan 0.000 0.469 231 V N 2.415 122.341 119.914 0.019 0.000 2.370 231 V HA 0.395 4.511 4.120 -0.006 0.000 0.283 231 V C -0.132 175.973 176.094 0.019 0.000 1.023 231 V CA -0.374 61.940 62.300 0.023 0.000 0.857 231 V CB 1.086 32.932 31.823 0.038 0.000 0.985 231 V HN 0.855 nan 8.190 nan 0.000 0.443 232 K N 3.539 123.946 120.400 0.012 0.000 2.426 232 K HA 0.469 4.786 4.320 -0.006 0.000 0.254 232 K C -0.666 175.937 176.600 0.005 0.000 0.936 232 K CA -0.728 55.563 56.287 0.006 0.000 0.801 232 K CB 2.298 34.797 32.500 -0.000 0.000 1.139 232 K HN 0.462 nan 8.250 nan 0.000 0.424 233 E N 2.376 122.578 120.200 0.004 0.000 2.232 233 E HA 0.145 4.491 4.350 -0.006 0.000 0.296 233 E C 0.707 177.306 176.600 -0.001 0.000 1.372 233 E CA -0.001 56.402 56.400 0.004 0.000 1.527 233 E CB 0.528 30.232 29.700 0.007 0.000 1.424 233 E HN 1.015 nan 8.360 nan 0.000 0.485 234 G N 2.061 110.860 108.800 -0.002 0.000 3.146 234 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.242 234 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.242 234 G C 0.626 175.523 174.900 -0.006 0.000 1.853 234 G CA -0.222 44.876 45.100 -0.004 0.000 1.465 234 G HN 0.313 nan 8.290 nan 0.000 0.537 235 E N 1.549 121.744 120.200 -0.008 0.000 2.572 235 E HA 0.192 4.539 4.350 -0.006 0.000 0.220 235 E C 0.454 177.046 176.600 -0.014 0.000 0.945 235 E CA -0.004 56.391 56.400 -0.010 0.000 1.070 235 E CB 0.515 30.209 29.700 -0.010 0.000 1.090 235 E HN 0.604 nan 8.360 nan 0.000 0.506 236 N N 0.674 119.364 118.700 -0.016 0.000 2.405 236 N HA 0.289 5.026 4.740 -0.006 0.000 0.299 236 N C -0.656 174.841 175.510 -0.022 0.000 1.075 236 N CA -0.481 52.554 53.050 -0.024 0.000 0.884 236 N CB 2.669 41.137 38.487 -0.033 0.000 1.194 236 N HN -0.244 nan 8.380 nan 0.000 0.491 237 V N 2.502 122.399 119.914 -0.028 0.000 2.470 237 V HA 0.014 4.131 4.120 -0.006 0.000 0.276 237 V C 1.238 177.317 176.094 -0.024 0.000 1.040 237 V CA 0.017 62.306 62.300 -0.019 0.000 1.008 237 V CB 0.867 32.679 31.823 -0.018 0.000 0.990 237 V HN 0.647 nan 8.190 nan 0.000 0.477 238 V N 1.865 121.783 119.914 0.007 0.000 3.556 238 V HA 0.793 4.909 4.120 -0.006 0.000 0.287 238 V C 0.644 176.793 176.094 0.092 0.000 1.422 238 V CA 0.761 63.080 62.300 0.032 0.000 1.038 238 V CB 0.025 31.870 31.823 0.037 0.000 0.850 238 V HN 0.955 nan 8.190 nan 0.000 0.437 239 G N -0.570 108.277 108.800 0.078 0.000 2.427 239 G HA2 0.570 4.527 3.960 -0.006 0.000 0.306 239 G HA3 0.570 4.527 3.960 -0.006 0.000 0.306 239 G C -1.546 173.396 174.900 0.069 0.000 1.280 239 G CA 0.019 45.179 45.100 0.100 0.000 0.837 239 G HN 0.225 nan 8.290 nan 0.000 0.482 240 S N -0.471 115.270 115.700 0.069 0.000 2.536 240 S HA 0.610 5.077 4.470 -0.006 0.000 0.287 240 S C -1.034 173.578 174.600 0.019 0.000 1.101 240 S CA -0.562 57.661 58.200 0.038 0.000 0.950 240 S CB 2.142 65.364 63.200 0.036 0.000 1.056 240 S HN 0.647 nan 8.310 nan 0.000 0.481 241 E N 1.696 121.888 120.200 -0.013 0.000 2.259 241 E HA 0.473 4.820 4.350 -0.006 0.000 0.281 241 E C -0.753 175.777 176.600 -0.116 0.000 1.037 241 E CA 0.157 56.526 56.400 -0.052 0.000 0.854 241 E CB 0.630 30.304 29.700 -0.043 0.000 1.051 241 E HN 0.524 nan 8.360 nan 0.000 0.409 242 T N 4.558 118.964 114.554 -0.246 0.000 2.887 242 T HA 0.559 4.905 4.350 -0.006 0.000 0.288 242 T C -0.632 173.743 174.700 -0.543 0.000 1.021 242 T CA -0.796 61.065 62.100 -0.397 0.000 1.000 242 T CB 1.294 69.841 68.868 -0.535 0.000 1.034 242 T HN 0.370 nan 8.240 nan 0.000 0.467 243 R N 1.661 121.936 120.500 -0.375 0.000 2.532 243 R HA 0.679 5.016 4.340 -0.006 0.000 0.297 243 R C -1.982 174.195 176.300 -0.205 0.000 0.984 243 R CA -0.533 55.393 56.100 -0.289 0.000 0.884 243 R CB 1.284 31.492 30.300 -0.154 0.000 1.182 243 R HN 0.469 nan 8.270 nan 0.000 0.442 244 V N 4.663 124.490 119.914 -0.144 0.000 2.448 244 V HA 0.416 4.532 4.120 -0.006 0.000 0.295 244 V C -0.521 175.565 176.094 -0.014 0.000 1.025 244 V CA -0.815 61.458 62.300 -0.045 0.000 0.859 244 V CB 1.847 33.717 31.823 0.078 0.000 0.988 244 V HN 0.717 nan 8.190 nan 0.000 0.431 245 K N 3.256 123.640 120.400 -0.026 0.000 2.206 245 K HA 0.595 4.911 4.320 -0.006 0.000 0.264 245 K C -0.898 175.712 176.600 0.017 0.000 0.967 245 K CA -0.738 55.560 56.287 0.017 0.000 0.844 245 K CB 2.365 34.887 32.500 0.036 0.000 1.099 245 K HN 0.435 nan 8.250 nan 0.000 0.441 246 V N 4.603 124.542 119.914 0.042 0.000 2.276 246 V HA -0.033 4.084 4.120 -0.006 0.000 0.249 246 V C 1.375 177.484 176.094 0.024 0.000 1.160 246 V CA -0.174 62.133 62.300 0.011 0.000 1.042 246 V CB 0.104 31.920 31.823 -0.010 0.000 1.224 246 V HN 0.734 nan 8.190 nan 0.000 0.496 247 V N 1.366 121.321 119.914 0.068 0.000 2.809 247 V HA 0.149 4.266 4.120 -0.006 0.000 0.256 247 V C 0.813 176.925 176.094 0.030 0.000 1.080 247 V CA 1.062 63.462 62.300 0.166 0.000 1.102 247 V CB -0.418 31.539 31.823 0.224 0.000 0.705 247 V HN 0.678 nan 8.190 nan 0.000 0.475 248 K N 0.981 121.356 120.400 -0.042 0.000 2.513 248 K HA 0.478 4.795 4.320 -0.006 0.000 0.251 248 K C -1.674 174.865 176.600 -0.101 0.000 0.939 248 K CA -0.587 55.648 56.287 -0.088 0.000 0.793 248 K CB 1.563 34.064 32.500 0.002 0.000 1.241 248 K HN 0.266 nan 8.250 nan 0.000 0.431 249 N N 3.519 122.131 118.700 -0.146 0.000 2.572 249 N HA 0.196 4.933 4.740 -0.006 0.000 0.287 249 N C -0.810 174.654 175.510 -0.076 0.000 1.136 249 N CA -0.431 52.561 53.050 -0.098 0.000 0.900 249 N CB 1.348 39.762 38.487 -0.120 0.000 1.484 249 N HN 0.538 nan 8.380 nan 0.000 0.526 250 K N 2.887 123.269 120.400 -0.030 0.000 2.374 250 K HA 0.233 4.550 4.320 -0.006 0.000 0.196 250 K C 1.350 177.949 176.600 -0.001 0.000 1.023 250 K CA 0.216 56.497 56.287 -0.011 0.000 1.103 250 K CB 0.558 33.066 32.500 0.014 0.000 0.848 250 K HN 0.731 nan 8.250 nan 0.000 0.528 251 I N -3.974 116.592 120.570 -0.007 0.000 4.181 251 I HA 0.373 4.540 4.170 -0.006 0.000 0.331 251 I C 0.539 176.653 176.117 -0.005 0.000 1.312 251 I CA -0.426 60.874 61.300 0.001 0.000 1.146 251 I CB 0.599 38.602 38.000 0.005 0.000 1.074 251 I HN -0.169 nan 8.210 nan 0.000 0.402 252 A N 1.183 123.992 122.820 -0.018 0.000 2.564 252 A HA 0.788 5.104 4.320 -0.006 0.000 0.291 252 A C -0.710 176.848 177.584 -0.043 0.000 1.102 252 A CA -0.274 51.752 52.037 -0.019 0.000 0.660 252 A CB 0.267 19.260 19.000 -0.011 0.000 1.283 252 A HN 0.333 nan 8.150 nan 0.000 0.430 253 A N 1.800 124.599 122.820 -0.034 0.000 2.566 253 A HA 0.510 4.826 4.320 -0.006 0.000 0.245 253 A C -1.803 175.713 177.584 -0.114 0.000 1.056 253 A CA 0.061 52.067 52.037 -0.053 0.000 0.757 253 A CB -0.809 18.187 19.000 -0.006 0.000 0.979 253 A HN 0.556 nan 8.150 nan 0.000 0.508 254 P HA 0.494 nan 4.420 nan 0.000 0.282 254 P C -0.105 176.953 177.300 -0.403 0.000 1.287 254 P CA -0.236 62.567 63.100 -0.495 0.000 0.792 254 P CB 0.243 31.376 31.700 -0.945 0.000 1.163 255 F N -4.638 115.326 119.950 0.023 0.000 2.699 255 F HA -0.197 4.326 4.527 -0.007 0.000 0.343 255 F C 0.723 176.533 175.800 0.016 0.000 0.633 255 F CA 0.522 58.534 58.000 0.019 0.000 1.365 255 F CB -2.532 36.479 39.000 0.019 0.000 1.795 255 F HN 0.242 nan 8.300 nan 0.000 0.304 256 K N 0.839 121.314 120.400 0.125 0.000 2.138 256 K HA 0.509 4.825 4.320 -0.006 0.000 0.251 256 K C 0.386 177.034 176.600 0.080 0.000 1.015 256 K CA -0.291 56.050 56.287 0.091 0.000 0.917 256 K CB 0.761 33.294 32.500 0.056 0.000 1.021 256 K HN 0.249 nan 8.250 nan 0.000 0.485 257 Q N -0.415 119.424 119.800 0.065 0.000 2.433 257 Q HA 0.659 4.995 4.340 -0.006 0.000 0.279 257 Q C -1.508 174.524 176.000 0.054 0.000 1.105 257 Q CA -1.025 54.809 55.803 0.051 0.000 0.815 257 Q CB 2.382 31.141 28.738 0.035 0.000 1.403 257 Q HN 0.661 nan 8.270 nan 0.000 0.435 258 A N 1.319 124.173 122.820 0.057 0.000 2.449 258 A HA 0.669 4.986 4.320 -0.006 0.000 0.302 258 A C -1.392 176.202 177.584 0.016 0.000 1.048 258 A CA -0.550 51.551 52.037 0.107 0.000 0.708 258 A CB 1.563 20.703 19.000 0.233 0.000 1.274 258 A HN 0.682 nan 8.150 nan 0.000 0.410 259 E N 0.563 120.781 120.200 0.031 0.000 2.256 259 E HA 0.669 5.016 4.350 -0.006 0.000 0.268 259 E C -1.557 175.042 176.600 -0.002 0.000 0.877 259 E CA -0.366 55.953 56.400 -0.136 0.000 0.757 259 E CB 2.166 31.820 29.700 -0.077 0.000 1.183 259 E HN 0.634 nan 8.360 nan 0.000 0.418 260 F N -1.064 118.885 119.950 -0.002 0.000 2.773 260 F HA 0.411 4.935 4.527 -0.006 0.000 0.314 260 F C -1.261 174.543 175.800 0.008 0.000 1.160 260 F CA -1.197 56.801 58.000 -0.004 0.000 0.920 260 F CB 0.855 39.852 39.000 -0.004 0.000 1.323 260 F HN 0.165 nan 8.300 nan 0.000 0.457 261 Q N 1.353 121.332 119.800 0.299 0.000 2.235 261 Q HA 0.729 5.066 4.340 -0.006 0.000 0.256 261 Q C -1.226 174.946 176.000 0.288 0.000 0.951 261 Q CA -0.876 55.046 55.803 0.198 0.000 0.890 261 Q CB 2.978 31.789 28.738 0.121 0.000 1.279 261 Q HN 0.627 nan 8.270 nan 0.000 0.444 262 I N 2.850 123.550 120.570 0.216 0.000 2.411 262 I HA 0.207 4.374 4.170 -0.006 0.000 0.284 262 I C -1.200 175.011 176.117 0.157 0.000 1.012 262 I CA -0.852 60.572 61.300 0.208 0.000 1.119 262 I CB 1.077 39.204 38.000 0.212 0.000 1.261 262 I HN 0.287 nan 8.210 nan 0.000 0.448 263 L N 6.820 128.136 121.223 0.155 0.000 2.312 263 L HA 0.271 4.607 4.340 -0.006 0.000 0.281 263 L C -0.199 176.782 176.870 0.185 0.000 1.070 263 L CA -0.376 54.559 54.840 0.157 0.000 0.805 263 L CB 0.263 42.405 42.059 0.139 0.000 1.174 263 L HN 0.339 nan 8.230 nan 0.000 0.434 264 Y N 2.874 123.210 120.300 0.059 0.000 2.717 264 Y HA 0.287 4.833 4.550 -0.007 0.000 0.330 264 Y C 1.424 177.367 175.900 0.072 0.000 1.217 264 Y CA 1.196 59.310 58.100 0.024 0.000 1.506 264 Y CB 0.444 38.899 38.460 -0.008 0.000 1.268 264 Y HN 0.859 nan 8.280 nan 0.000 0.561 265 G N 4.242 112.884 108.800 -0.264 0.000 2.196 265 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.268 265 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.268 265 G C 0.682 175.717 174.900 0.225 0.000 0.975 265 G CA 0.809 45.934 45.100 0.041 0.000 0.648 265 G HN 0.707 nan 8.290 nan 0.000 0.538 266 E N -1.300 119.037 120.200 0.228 0.000 2.467 266 E HA 0.425 4.772 4.350 -0.006 0.000 0.213 266 E C 1.411 178.059 176.600 0.079 0.000 0.823 266 E CA 0.311 56.787 56.400 0.127 0.000 1.233 266 E CB 1.083 30.853 29.700 0.116 0.000 1.233 266 E HN 1.493 nan 8.360 nan 0.000 0.585 267 G N 2.056 110.954 108.800 0.163 0.000 2.587 267 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.212 267 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.212 267 G C -0.332 174.619 174.900 0.085 0.000 1.327 267 G CA -0.561 44.597 45.100 0.097 0.000 0.898 267 G HN 0.101 nan 8.290 nan 0.000 0.551 268 I N 1.422 122.005 120.570 0.021 0.000 2.668 268 I HA 0.003 4.169 4.170 -0.006 0.000 0.285 268 I C 0.849 176.985 176.117 0.031 0.000 1.168 268 I CA -0.035 61.265 61.300 -0.000 0.000 1.424 268 I CB 0.565 38.435 38.000 -0.216 0.000 1.377 268 I HN 0.496 nan 8.210 nan 0.000 0.560 269 N N 6.806 125.559 118.700 0.088 0.000 2.819 269 N HA -0.055 4.681 4.740 -0.006 0.000 0.284 269 N C 0.630 176.166 175.510 0.043 0.000 1.196 269 N CA 0.088 53.194 53.050 0.092 0.000 1.114 269 N CB -0.148 38.404 38.487 0.107 0.000 1.437 269 N HN 0.514 nan 8.380 nan 0.000 0.518 270 F N 2.951 122.802 119.950 -0.164 0.000 2.095 270 F HA -0.202 4.321 4.527 -0.006 0.000 0.298 270 F C 0.882 176.524 175.800 -0.263 0.000 1.104 270 F CA 1.586 59.414 58.000 -0.287 0.000 1.232 270 F CB -0.202 38.513 39.000 -0.474 0.000 0.987 270 F HN 0.371 nan 8.300 nan 0.000 0.475 271 Y N 0.545 120.816 120.300 -0.048 0.000 2.352 271 Y HA -0.000 4.546 4.550 -0.006 0.000 0.292 271 Y C 2.675 178.459 175.900 -0.192 0.000 1.136 271 Y CA 1.015 59.023 58.100 -0.155 0.000 1.227 271 Y CB -1.318 37.158 38.460 0.027 0.000 0.991 271 Y HN 0.161 nan 8.280 nan 0.000 0.545 272 G N -0.344 108.449 108.800 -0.012 0.000 2.403 272 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.216 272 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.216 272 G C 1.486 176.329 174.900 -0.095 0.000 1.154 272 G CA 0.709 45.786 45.100 -0.038 0.000 0.784 272 G HN 0.401 nan 8.290 nan 0.000 0.538 273 E N -0.346 119.757 120.200 -0.161 0.000 2.106 273 E HA -0.059 4.287 4.350 -0.006 0.000 0.192 273 E C 2.333 178.793 176.600 -0.233 0.000 0.984 273 E CA 0.468 56.767 56.400 -0.169 0.000 0.806 273 E CB -0.123 29.450 29.700 -0.212 0.000 0.750 273 E HN 0.324 nan 8.360 nan 0.000 0.458 274 L N 0.739 121.729 121.223 -0.388 0.000 2.093 274 L HA -0.136 4.201 4.340 -0.006 0.000 0.208 274 L C 2.134 178.921 176.870 -0.138 0.000 1.085 274 L CA 1.235 55.886 54.840 -0.314 0.000 0.755 274 L CB -0.213 41.609 42.059 -0.395 0.000 0.904 274 L HN -0.058 nan 8.230 nan 0.000 0.435 275 V N -0.186 119.657 119.914 -0.118 0.000 2.261 275 V HA -0.292 3.824 4.120 -0.006 0.000 0.246 275 V C 2.277 178.351 176.094 -0.033 0.000 1.047 275 V CA 2.051 64.289 62.300 -0.103 0.000 1.015 275 V CB -0.721 30.970 31.823 -0.220 0.000 0.642 275 V HN 0.426 nan 8.190 nan 0.000 0.446 276 D N -0.013 120.368 120.400 -0.032 0.000 2.117 276 D HA -0.130 4.506 4.640 -0.006 0.000 0.197 276 D C 2.106 178.421 176.300 0.025 0.000 0.987 276 D CA 1.254 55.269 54.000 0.024 0.000 0.829 276 D CB -0.261 40.549 40.800 0.015 0.000 0.961 276 D HN 0.333 nan 8.370 nan 0.000 0.460 277 L N 0.379 121.596 121.223 -0.011 0.000 2.156 277 L HA 0.003 4.340 4.340 -0.006 0.000 0.208 277 L C 2.513 179.393 176.870 0.016 0.000 1.095 277 L CA 1.049 55.887 54.840 -0.003 0.000 0.770 277 L CB -0.485 41.556 42.059 -0.031 0.000 0.914 277 L HN 0.074 nan 8.230 nan 0.000 0.439 278 G N -0.422 108.385 108.800 0.012 0.000 2.418 278 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.217 278 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.217 278 G C 1.576 176.524 174.900 0.079 0.000 1.158 278 G CA 0.864 45.988 45.100 0.041 0.000 0.771 278 G HN 0.171 nan 8.290 nan 0.000 0.545 279 V N 0.976 120.948 119.914 0.096 0.000 2.295 279 V HA -0.159 3.957 4.120 -0.006 0.000 0.246 279 V C 2.661 178.800 176.094 0.076 0.000 1.049 279 V CA 2.267 64.634 62.300 0.113 0.000 1.024 279 V CB -0.467 31.451 31.823 0.159 0.000 0.648 279 V HN 0.459 nan 8.190 nan 0.000 0.447 280 K N 0.100 120.538 120.400 0.062 0.000 2.074 280 K HA -0.226 4.090 4.320 -0.006 0.000 0.209 280 K C 1.710 178.337 176.600 0.044 0.000 1.048 280 K CA 1.724 58.039 56.287 0.047 0.000 0.926 280 K CB -0.068 32.455 32.500 0.038 0.000 0.713 280 K HN 0.368 nan 8.250 nan 0.000 0.444 281 E N 0.834 121.062 120.200 0.048 0.000 2.445 281 E HA -0.009 4.338 4.350 -0.006 0.000 0.189 281 E C -0.449 176.185 176.600 0.057 0.000 1.069 281 E CA 0.200 56.629 56.400 0.048 0.000 0.871 281 E CB 0.267 29.996 29.700 0.048 0.000 0.991 281 E HN 0.268 nan 8.360 nan 0.000 0.481 282 K N 0.201 120.637 120.400 0.061 0.000 3.071 282 K HA -0.192 4.124 4.320 -0.006 0.000 0.265 282 K C 0.736 177.388 176.600 0.087 0.000 1.060 282 K CA 0.250 56.575 56.287 0.064 0.000 0.767 282 K CB -1.673 30.855 32.500 0.046 0.000 1.241 282 K HN 0.187 nan 8.250 nan 0.000 0.486 283 L N -0.471 120.824 121.223 0.119 0.000 2.470 283 L HA 0.272 4.609 4.340 -0.006 0.000 0.219 283 L C 0.894 177.928 176.870 0.273 0.000 1.071 283 L CA 0.266 55.218 54.840 0.187 0.000 0.850 283 L CB 0.295 42.467 42.059 0.188 0.000 1.040 283 L HN 0.172 nan 8.230 nan 0.000 0.475 284 I N -0.119 120.575 120.570 0.207 0.000 2.436 284 I HA 0.232 4.398 4.170 -0.006 0.000 0.289 284 I C -0.512 175.704 176.117 0.164 0.000 1.010 284 I CA -0.554 60.885 61.300 0.231 0.000 1.098 284 I CB 2.268 40.385 38.000 0.195 0.000 1.266 284 I HN -0.084 nan 8.210 nan 0.000 0.434 285 E N 5.088 125.368 120.200 0.133 0.000 2.277 285 E HA 0.326 4.673 4.350 -0.006 0.000 0.274 285 E C -0.628 175.983 176.600 0.018 0.000 1.022 285 E CA -0.569 55.868 56.400 0.062 0.000 0.853 285 E CB 1.426 31.144 29.700 0.030 0.000 1.086 285 E HN 0.297 nan 8.360 nan 0.000 0.397 286 K N 1.813 122.166 120.400 -0.078 0.000 2.507 286 K HA 0.522 4.839 4.320 -0.006 0.000 0.253 286 K C -1.458 175.036 176.600 -0.175 0.000 0.969 286 K CA -0.627 55.489 56.287 -0.286 0.000 0.908 286 K CB 1.008 33.252 32.500 -0.426 0.000 1.127 286 K HN 0.524 nan 8.250 nan 0.000 0.437 287 A N 3.908 126.662 122.820 -0.109 0.000 2.910 287 A HA 0.512 4.829 4.320 -0.006 0.000 0.316 287 A C 0.966 178.542 177.584 -0.014 0.000 1.493 287 A CA 0.384 52.403 52.037 -0.031 0.000 1.150 287 A CB -0.524 18.487 19.000 0.019 0.000 1.159 287 A HN 1.115 nan 8.150 nan 0.000 0.526 288 G N 1.408 110.169 108.800 -0.066 0.000 3.879 288 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.318 288 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.318 288 G C 1.332 176.164 174.900 -0.113 0.000 1.344 288 G CA 0.943 46.012 45.100 -0.052 0.000 1.024 288 G HN 1.887 nan 8.290 nan 0.000 0.681 289 A N -1.109 121.663 122.820 -0.080 0.000 2.259 289 A HA 0.545 4.861 4.320 -0.006 0.000 0.213 289 A C 0.543 177.977 177.584 -0.250 0.000 1.209 289 A CA 0.518 52.454 52.037 -0.169 0.000 0.910 289 A CB 0.179 19.079 19.000 -0.166 0.000 0.946 289 A HN 0.587 nan 8.150 nan 0.000 0.497 290 W N -0.154 121.064 121.300 -0.137 0.000 2.338 290 W HA 0.558 5.215 4.660 -0.005 0.000 0.307 290 W C -0.702 175.711 176.519 -0.176 0.000 1.167 290 W CA 0.024 57.324 57.345 -0.076 0.000 1.208 290 W CB 0.336 29.766 29.460 -0.050 0.000 1.228 290 W HN 0.202 nan 8.180 nan 0.000 0.499 291 Y N 2.435 122.842 120.300 0.179 0.000 2.361 291 Y HA 0.509 5.055 4.550 -0.006 0.000 0.332 291 Y C 0.616 176.566 175.900 0.083 0.000 1.101 291 Y CA -0.646 57.510 58.100 0.093 0.000 1.137 291 Y CB 1.679 40.156 38.460 0.027 0.000 1.207 291 Y HN 0.326 nan 8.280 nan 0.000 0.463 292 S N 1.867 117.675 115.700 0.180 0.000 2.564 292 S HA 0.637 5.104 4.470 -0.006 0.000 0.274 292 S C -2.029 172.641 174.600 0.116 0.000 1.124 292 S CA -0.841 57.405 58.200 0.077 0.000 0.869 292 S CB 1.880 65.097 63.200 0.029 0.000 1.105 292 S HN 0.535 nan 8.310 nan 0.000 0.472 293 Y N 1.719 121.947 120.300 -0.119 0.000 2.361 293 Y HA 0.500 5.046 4.550 -0.006 0.000 0.337 293 Y C 0.141 176.003 175.900 -0.062 0.000 0.965 293 Y CA -0.931 57.120 58.100 -0.080 0.000 1.091 293 Y CB 1.290 39.681 38.460 -0.115 0.000 1.182 293 Y HN 1.004 nan 8.280 nan 0.000 0.450 294 K N 4.509 124.607 120.400 -0.503 0.000 3.035 294 K HA -0.241 4.075 4.320 -0.006 0.000 0.262 294 K C 0.818 177.299 176.600 -0.199 0.000 1.024 294 K CA 1.089 57.124 56.287 -0.421 0.000 0.748 294 K CB -1.619 30.539 32.500 -0.569 0.000 1.247 294 K HN 1.375 nan 8.250 nan 0.000 0.482 295 G N -0.646 108.076 108.800 -0.131 0.000 2.176 295 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.253 295 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.253 295 G C -0.322 174.528 174.900 -0.084 0.000 0.979 295 G CA 0.412 45.457 45.100 -0.091 0.000 0.641 295 G HN 0.293 nan 8.290 nan 0.000 0.530 296 E N 0.392 120.539 120.200 -0.088 0.000 2.238 296 E HA 0.432 4.778 4.350 -0.006 0.000 0.267 296 E C -0.042 176.491 176.600 -0.112 0.000 0.887 296 E CA -0.768 55.577 56.400 -0.093 0.000 0.769 296 E CB 1.371 31.024 29.700 -0.078 0.000 1.187 296 E HN 0.382 nan 8.360 nan 0.000 0.416 297 K N 2.305 122.646 120.400 -0.099 0.000 2.368 297 K HA 0.220 4.537 4.320 -0.006 0.000 0.282 297 K C 1.229 177.738 176.600 -0.151 0.000 1.035 297 K CA 0.076 56.348 56.287 -0.025 0.000 0.973 297 K CB 0.612 33.129 32.500 0.029 0.000 0.957 297 K HN 0.503 nan 8.250 nan 0.000 0.474 298 I N -1.689 118.762 120.570 -0.199 0.000 4.057 298 I HA 0.325 4.491 4.170 -0.006 0.000 0.334 298 I C 0.531 176.584 176.117 -0.107 0.000 1.308 298 I CA -0.421 60.531 61.300 -0.580 0.000 1.125 298 I CB 0.805 38.288 38.000 -0.861 0.000 1.034 298 I HN 0.596 nan 8.210 nan 0.000 0.401 299 G N 1.561 110.434 108.800 0.121 0.000 2.386 299 G HA2 0.119 4.075 3.960 -0.006 0.000 0.302 299 G HA3 0.119 4.075 3.960 -0.006 0.000 0.302 299 G C -1.935 172.921 174.900 -0.073 0.000 1.629 299 G CA -0.716 44.431 45.100 0.079 0.000 0.917 299 G HN 0.179 nan 8.290 nan 0.000 0.676 300 Q N 0.545 120.026 119.800 -0.531 0.000 2.390 300 Q HA 0.549 4.885 4.340 -0.006 0.000 0.249 300 Q C 0.417 176.190 176.000 -0.379 0.000 0.996 300 Q CA 0.538 55.754 55.803 -0.978 0.000 0.899 300 Q CB 0.823 28.555 28.738 -1.677 0.000 1.216 300 Q HN 2.353 nan 8.270 nan 0.000 0.465 301 G N 2.916 111.655 108.800 -0.103 0.000 2.712 301 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.686 301 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.686 301 G C -0.061 174.854 174.900 0.025 0.000 1.181 301 G CA -0.136 44.979 45.100 0.025 0.000 0.762 301 G HN 0.711 nan 8.290 nan 0.000 0.641 302 K N 0.723 121.129 120.400 0.010 0.000 2.103 302 K HA -0.027 4.289 4.320 -0.006 0.000 0.207 302 K C 2.867 179.355 176.600 -0.187 0.000 1.048 302 K CA 2.454 58.589 56.287 -0.255 0.000 0.930 302 K CB -0.308 32.125 32.500 -0.111 0.000 0.716 302 K HN 1.104 nan 8.250 nan 0.000 0.444 303 A N 1.672 124.440 122.820 -0.087 0.000 1.908 303 A HA -0.201 4.115 4.320 -0.006 0.000 0.218 303 A C 1.810 179.365 177.584 -0.048 0.000 1.181 303 A CA 1.836 53.842 52.037 -0.052 0.000 0.627 303 A CB -0.593 18.391 19.000 -0.028 0.000 0.818 303 A HN 0.410 nan 8.150 nan 0.000 0.445 304 N N 0.191 118.856 118.700 -0.059 0.000 2.216 304 N HA -0.049 4.688 4.740 -0.006 0.000 0.183 304 N C 1.909 177.422 175.510 0.005 0.000 1.017 304 N CA 1.371 54.408 53.050 -0.022 0.000 0.861 304 N CB -0.497 37.964 38.487 -0.044 0.000 0.986 304 N HN 0.472 nan 8.380 nan 0.000 0.428 305 A N 0.699 123.465 122.820 -0.089 0.000 1.933 305 A HA -0.096 4.221 4.320 -0.006 0.000 0.218 305 A C 2.370 179.938 177.584 -0.026 0.000 1.175 305 A CA 1.769 53.743 52.037 -0.104 0.000 0.628 305 A CB -0.963 17.755 19.000 -0.470 0.000 0.814 305 A HN 0.253 nan 8.150 nan 0.000 0.444 306 T N 0.396 114.904 114.554 -0.075 0.000 2.708 306 T HA -0.041 4.305 4.350 -0.006 0.000 0.266 306 T C 2.244 176.942 174.700 -0.003 0.000 1.037 306 T CA 1.641 63.734 62.100 -0.010 0.000 1.146 306 T CB -0.490 68.377 68.868 -0.001 0.000 0.865 306 T HN 0.598 nan 8.240 nan 0.000 0.435 307 A N 0.317 123.139 122.820 0.003 0.000 1.940 307 A HA -0.132 4.184 4.320 -0.006 0.000 0.219 307 A C 2.056 179.614 177.584 -0.043 0.000 1.176 307 A CA 1.602 53.624 52.037 -0.024 0.000 0.631 307 A CB -1.157 17.848 19.000 0.009 0.000 0.814 307 A HN 0.711 nan 8.150 nan 0.000 0.446 308 W N 0.506 121.739 121.300 -0.111 0.000 2.355 308 W HA -0.138 4.518 4.660 -0.006 0.000 0.309 308 W C 1.824 178.249 176.519 -0.157 0.000 1.206 308 W CA 1.890 59.179 57.345 -0.095 0.000 1.284 308 W CB -0.247 29.190 29.460 -0.039 0.000 1.145 308 W HN 0.259 nan 8.180 nan 0.000 0.502 309 L N 0.602 121.856 121.223 0.053 0.000 2.046 309 L HA -0.233 4.103 4.340 -0.006 0.000 0.208 309 L C 2.578 179.042 176.870 -0.677 0.000 1.077 309 L CA 1.847 56.590 54.840 -0.161 0.000 0.747 309 L CB -0.968 41.119 42.059 0.047 0.000 0.896 309 L HN -0.043 nan 8.230 nan 0.000 0.432 310 K N -0.005 119.853 120.400 -0.903 0.000 2.097 310 K HA -0.191 4.125 4.320 -0.006 0.000 0.206 310 K C 1.365 177.602 176.600 -0.604 0.000 1.049 310 K CA 1.611 57.187 56.287 -1.185 0.000 0.933 310 K CB 0.067 32.173 32.500 -0.656 0.000 0.717 310 K HN 0.287 nan 8.250 nan 0.000 0.442 311 D N 0.232 120.344 120.400 -0.481 0.000 2.355 311 D HA -0.027 4.610 4.640 -0.006 0.000 0.218 311 D C 0.003 176.022 176.300 -0.468 0.000 1.004 311 D CA 0.540 54.304 54.000 -0.392 0.000 0.880 311 D CB 0.178 40.782 40.800 -0.328 0.000 0.911 311 D HN 0.196 nan 8.370 nan 0.000 0.528 312 N N 1.329 119.653 118.700 -0.626 0.000 2.696 312 N HA 0.090 4.827 4.740 -0.006 0.000 0.308 312 N C -1.839 173.450 175.510 -0.367 0.000 1.915 312 N CA -0.935 51.752 53.050 -0.606 0.000 0.906 312 N CB 1.888 39.667 38.487 -1.180 0.000 1.284 312 N HN 0.066 nan 8.380 nan 0.000 0.488 313 P HA -0.174 nan 4.420 nan 0.000 0.217 313 P C 0.956 178.243 177.300 -0.022 0.000 1.148 313 P CA 1.373 64.427 63.100 -0.076 0.000 0.834 313 P CB 0.587 32.262 31.700 -0.041 0.000 0.783 314 E N -0.471 119.700 120.200 -0.049 0.000 2.110 314 E HA -0.089 4.257 4.350 -0.006 0.000 0.193 314 E C 2.108 178.724 176.600 0.025 0.000 0.988 314 E CA 1.327 57.723 56.400 -0.006 0.000 0.804 314 E CB -1.239 28.454 29.700 -0.010 0.000 0.745 314 E HN 0.301 nan 8.360 nan 0.000 0.458 315 T N 1.037 115.597 114.554 0.011 0.000 2.851 315 T HA 0.017 4.363 4.350 -0.006 0.000 0.262 315 T C 1.940 176.672 174.700 0.054 0.000 1.043 315 T CA 1.136 63.284 62.100 0.079 0.000 1.140 315 T CB -0.136 68.828 68.868 0.160 0.000 0.872 315 T HN 0.255 nan 8.240 nan 0.000 0.446 316 A N 2.026 124.870 122.820 0.041 0.000 1.908 316 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 316 A C 2.230 179.906 177.584 0.154 0.000 1.181 316 A CA 1.627 53.738 52.037 0.124 0.000 0.627 316 A CB -0.466 18.686 19.000 0.254 0.000 0.818 316 A HN 0.421 nan 8.150 nan 0.000 0.445 317 K N -0.815 119.662 120.400 0.128 0.000 2.147 317 K HA -0.188 4.129 4.320 -0.006 0.000 0.205 317 K C 2.087 178.741 176.600 0.089 0.000 1.049 317 K CA 1.536 57.887 56.287 0.106 0.000 0.936 317 K CB -0.088 32.450 32.500 0.063 0.000 0.722 317 K HN 0.742 nan 8.250 nan 0.000 0.446 318 E N 1.081 121.332 120.200 0.085 0.000 2.072 318 E HA -0.130 4.216 4.350 -0.006 0.000 0.190 318 E C 1.906 178.561 176.600 0.092 0.000 0.982 318 E CA 0.752 57.208 56.400 0.093 0.000 0.803 318 E CB 0.068 29.842 29.700 0.123 0.000 0.755 318 E HN 0.211 nan 8.360 nan 0.000 0.453 319 I N 1.103 121.710 120.570 0.062 0.000 2.202 319 I HA -0.239 3.927 4.170 -0.006 0.000 0.242 319 I C 2.675 178.825 176.117 0.056 0.000 1.091 319 I CA 1.417 62.737 61.300 0.032 0.000 1.368 319 I CB -0.409 37.539 38.000 -0.088 0.000 1.058 319 I HN 0.287 nan 8.210 nan 0.000 0.410 320 E N 1.769 122.019 120.200 0.083 0.000 2.085 320 E HA -0.316 4.030 4.350 -0.006 0.000 0.194 320 E C 2.234 178.885 176.600 0.085 0.000 0.994 320 E CA 1.593 58.057 56.400 0.107 0.000 0.801 320 E CB -0.034 29.798 29.700 0.219 0.000 0.743 320 E HN 0.336 nan 8.360 nan 0.000 0.453 321 K N 0.394 120.841 120.400 0.079 0.000 2.057 321 K HA -0.183 4.134 4.320 -0.006 0.000 0.207 321 K C 2.331 178.966 176.600 0.058 0.000 1.049 321 K CA 1.200 57.524 56.287 0.062 0.000 0.931 321 K CB 0.042 32.577 32.500 0.057 0.000 0.714 321 K HN -0.092 nan 8.250 nan 0.000 0.440 322 K N 0.743 121.184 120.400 0.067 0.000 2.026 322 K HA -0.081 4.236 4.320 -0.006 0.000 0.208 322 K C 2.045 178.679 176.600 0.056 0.000 1.048 322 K CA 1.106 57.433 56.287 0.067 0.000 0.929 322 K CB -0.412 32.141 32.500 0.089 0.000 0.713 322 K HN 0.051 nan 8.250 nan 0.000 0.439 323 V N 1.213 121.159 119.914 0.052 0.000 2.332 323 V HA -0.245 3.872 4.120 -0.006 0.000 0.248 323 V C 2.517 178.634 176.094 0.038 0.000 1.055 323 V CA 1.794 64.119 62.300 0.041 0.000 1.038 323 V CB -0.407 31.432 31.823 0.026 0.000 0.651 323 V HN 0.321 nan 8.190 nan 0.000 0.450 324 R N -0.195 120.330 120.500 0.041 0.000 2.081 324 R HA -0.163 4.174 4.340 -0.006 0.000 0.235 324 R C 2.307 178.627 176.300 0.032 0.000 1.131 324 R CA 1.676 57.798 56.100 0.037 0.000 0.960 324 R CB -0.301 30.023 30.300 0.039 0.000 0.856 324 R HN 0.640 nan 8.270 nan 0.000 0.436 325 E N 0.513 120.734 120.200 0.035 0.000 2.153 325 E HA -0.174 4.172 4.350 -0.006 0.000 0.194 325 E C 1.976 178.594 176.600 0.030 0.000 0.988 325 E CA 0.953 57.372 56.400 0.032 0.000 0.811 325 E CB -0.034 29.686 29.700 0.034 0.000 0.746 325 E HN 0.330 nan 8.360 nan 0.000 0.466 326 L N 0.119 121.362 121.223 0.033 0.000 2.131 326 L HA -0.058 4.278 4.340 -0.006 0.000 0.206 326 L C 1.947 178.834 176.870 0.029 0.000 1.087 326 L CA 0.694 55.553 54.840 0.032 0.000 0.767 326 L CB 0.030 42.110 42.059 0.036 0.000 0.917 326 L HN 0.113 nan 8.230 nan 0.000 0.441 327 L N -0.489 120.751 121.223 0.029 0.000 2.728 327 L HA 0.298 4.635 4.340 -0.006 0.000 0.238 327 L C 0.047 176.932 176.870 0.024 0.000 1.143 327 L CA -0.041 54.815 54.840 0.027 0.000 0.937 327 L CB 0.251 42.327 42.059 0.027 0.000 1.225 327 L HN 0.124 nan 8.230 nan 0.000 0.507 328 L N 0.000 121.237 121.223 0.023 0.000 2.949 328 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 328 L CA 0.000 54.852 54.840 0.020 0.000 0.813 328 L CB 0.000 42.071 42.059 0.020 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502