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 2b3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPCSHYGKT PPCAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.225 176.300 -0.125 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 E N 2.003 122.218 120.200 0.024 0.000 2.055 2 E HA -0.243 4.107 4.350 -0.000 0.000 0.209 2 E C 1.532 178.159 176.600 0.044 0.000 1.036 2 E CA 2.533 58.986 56.400 0.088 0.000 0.849 2 E CB -0.585 29.162 29.700 0.079 0.000 0.767 2 E HN 0.799 nan 8.360 nan 0.000 0.461 3 E N 0.022 120.233 120.200 0.017 0.000 2.204 3 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 3 E C 2.181 178.738 176.600 -0.072 0.000 0.990 3 E CA 1.030 57.431 56.400 0.002 0.000 0.821 3 E CB -0.627 29.082 29.700 0.016 0.000 0.750 3 E HN 0.308 nan 8.360 nan 0.000 0.477 4 Y N 1.245 121.373 120.300 -0.287 0.000 2.114 4 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 4 Y C 1.758 177.393 175.900 -0.442 0.000 1.143 4 Y CA 1.734 59.596 58.100 -0.397 0.000 1.135 4 Y CB -0.509 37.608 38.460 -0.572 0.000 0.980 4 Y HN -0.040 nan 8.280 nan 0.000 0.499 5 Y N -0.977 119.032 120.300 -0.487 0.000 2.145 5 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 5 Y C 2.609 178.172 175.900 -0.562 0.000 1.145 5 Y CA 1.734 59.370 58.100 -0.774 0.000 1.148 5 Y CB -1.106 36.439 38.460 -1.524 0.000 0.981 5 Y HN 0.246 nan 8.280 nan 0.000 0.507 6 M N 0.653 120.115 119.600 -0.231 0.000 2.213 6 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 6 M C 2.005 178.263 176.300 -0.070 0.000 1.062 6 M CA 1.652 56.946 55.300 -0.010 0.000 1.105 6 M CB -0.288 32.381 32.600 0.116 0.000 1.385 6 M HN 0.019 nan 8.290 nan 0.000 0.417 7 K N -0.118 120.190 120.400 -0.154 0.000 2.097 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 7 K C 1.746 178.237 176.600 -0.182 0.000 1.050 7 K CA 1.305 57.504 56.287 -0.148 0.000 0.938 7 K CB -0.803 31.597 32.500 -0.166 0.000 0.718 7 K HN 0.383 nan 8.250 nan 0.000 0.442 8 L N 0.533 121.582 121.223 -0.290 0.000 2.017 8 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 8 L C 2.108 178.906 176.870 -0.121 0.000 1.073 8 L CA 2.250 56.943 54.840 -0.245 0.000 0.745 8 L CB -1.206 40.660 42.059 -0.320 0.000 0.894 8 L HN 0.202 nan 8.230 nan 0.000 0.432 9 A N -0.291 122.479 122.820 -0.084 0.000 1.917 9 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 9 A C 2.272 179.848 177.584 -0.013 0.000 1.182 9 A CA 2.330 54.359 52.037 -0.014 0.000 0.633 9 A CB -1.074 17.951 19.000 0.042 0.000 0.819 9 A HN 0.546 nan 8.150 nan 0.000 0.448 10 L N -0.527 120.680 121.223 -0.026 0.000 2.093 10 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 10 L C 2.050 178.902 176.870 -0.030 0.000 1.085 10 L CA 1.451 56.280 54.840 -0.020 0.000 0.755 10 L CB -0.571 41.477 42.059 -0.019 0.000 0.904 10 L HN 0.328 nan 8.230 nan 0.000 0.435 11 D N -0.146 120.225 120.400 -0.049 0.000 2.144 11 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 11 D C 2.229 178.507 176.300 -0.037 0.000 0.978 11 D CA 1.044 55.016 54.000 -0.047 0.000 0.833 11 D CB 0.005 40.767 40.800 -0.063 0.000 0.961 11 D HN 0.148 nan 8.370 nan 0.000 0.470 12 L N 1.338 122.541 121.223 -0.033 0.000 2.056 12 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 12 L C 2.558 179.422 176.870 -0.010 0.000 1.078 12 L CA 1.121 55.949 54.840 -0.020 0.000 0.749 12 L CB -1.275 40.779 42.059 -0.008 0.000 0.901 12 L HN -0.063 nan 8.230 nan 0.000 0.433 13 A N -0.722 122.095 122.820 -0.004 0.000 1.917 13 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 13 A C 2.378 179.954 177.584 -0.013 0.000 1.182 13 A CA 2.016 54.053 52.037 0.000 0.000 0.633 13 A CB -0.508 18.491 19.000 -0.003 0.000 0.819 13 A HN 0.270 nan 8.150 nan 0.000 0.448 14 K N -0.225 120.162 120.400 -0.022 0.000 2.209 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 14 K C 1.887 178.467 176.600 -0.033 0.000 1.048 14 K CA 1.223 57.492 56.287 -0.029 0.000 0.940 14 K CB -0.231 32.251 32.500 -0.030 0.000 0.729 14 K HN 0.429 nan 8.250 nan 0.000 0.451 15 Q N -0.858 118.923 119.800 -0.031 0.000 2.443 15 Q HA -0.029 4.311 4.340 -0.000 0.000 0.213 15 Q C 1.608 177.584 176.000 -0.040 0.000 0.982 15 Q CA 1.401 57.183 55.803 -0.036 0.000 0.894 15 Q CB -0.363 28.353 28.738 -0.036 0.000 0.947 15 Q HN 0.433 nan 8.270 nan 0.000 0.480 16 G N -0.015 108.763 108.800 -0.036 0.000 3.088 16 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 16 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 16 G C 0.195 175.064 174.900 -0.052 0.000 1.159 16 G CA -0.420 44.653 45.100 -0.045 0.000 0.760 16 G HN 0.256 nan 8.290 nan 0.000 0.550 17 E N 0.470 120.638 120.200 -0.052 0.000 2.558 17 E HA 0.268 4.618 4.350 -0.000 0.000 0.255 17 E C 1.507 178.066 176.600 -0.068 0.000 0.968 17 E CA 0.688 57.051 56.400 -0.062 0.000 0.939 17 E CB -0.034 29.629 29.700 -0.062 0.000 0.921 17 E HN 0.296 nan 8.360 nan 0.000 0.477 18 G N 3.838 112.592 108.800 -0.076 0.000 2.184 18 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 18 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 18 G C 0.660 175.519 174.900 -0.068 0.000 0.975 18 G CA 0.733 45.786 45.100 -0.079 0.000 0.642 18 G HN 0.650 nan 8.290 nan 0.000 0.536 19 Q N -0.575 119.187 119.800 -0.063 0.000 2.281 19 Q HA 0.187 4.527 4.340 -0.000 0.000 0.215 19 Q C 2.123 178.095 176.000 -0.046 0.000 0.867 19 Q CA 0.981 56.751 55.803 -0.055 0.000 0.940 19 Q CB 0.560 29.261 28.738 -0.062 0.000 1.111 19 Q HN 0.643 nan 8.270 nan 0.000 0.513 20 T N -2.810 111.717 114.554 -0.044 0.000 3.122 20 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 20 T C 0.398 175.125 174.700 0.045 0.000 1.067 20 T CA -0.008 62.099 62.100 0.011 0.000 0.966 20 T CB 0.308 69.197 68.868 0.035 0.000 1.002 20 T HN 0.205 nan 8.240 nan 0.000 0.542 21 E N 1.066 121.225 120.200 -0.069 0.000 3.229 21 E HA -0.306 4.043 4.350 -0.000 0.000 0.354 21 E C 1.209 177.718 176.600 -0.151 0.000 1.487 21 E CA 1.640 57.922 56.400 -0.196 0.000 1.617 21 E CB -1.533 27.849 29.700 -0.530 0.000 1.768 21 E HN 0.602 nan 8.360 nan 0.000 0.497 22 S N 0.757 116.340 115.700 -0.196 0.000 2.522 22 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 22 S C 0.577 175.177 174.600 0.001 0.000 0.986 22 S CA 0.657 58.813 58.200 -0.074 0.000 0.929 22 S CB -0.376 62.782 63.200 -0.070 0.000 0.769 22 S HN 0.308 nan 8.310 nan 0.000 0.529 23 N N 3.241 121.975 118.700 0.056 0.000 2.444 23 N HA 0.247 4.987 4.740 -0.000 0.000 0.255 23 N C -2.713 172.643 175.510 -0.257 0.000 1.255 23 N CA -1.332 51.705 53.050 -0.021 0.000 0.933 23 N CB 0.488 39.111 38.487 0.226 0.000 1.143 23 N HN 0.250 nan 8.380 nan 0.000 0.453 24 P HA 0.158 nan 4.420 nan 0.000 0.279 24 P C -0.968 176.177 177.300 -0.258 0.000 1.252 24 P CA -0.447 62.268 63.100 -0.641 0.000 0.811 24 P CB 0.865 31.939 31.700 -1.043 0.000 1.035 25 L N 2.130 123.251 121.223 -0.171 0.000 2.349 25 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 25 L C 0.388 177.216 176.870 -0.070 0.000 1.115 25 L CA -0.147 54.654 54.840 -0.065 0.000 0.820 25 L CB 0.589 42.617 42.059 -0.051 0.000 1.135 25 L HN 0.177 nan 8.230 nan 0.000 0.445 26 V N 1.305 121.203 119.914 -0.026 0.000 2.971 26 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 26 V C 0.093 176.199 176.094 0.019 0.000 1.130 26 V CA -0.804 61.478 62.300 -0.029 0.000 0.964 26 V CB 1.987 33.754 31.823 -0.094 0.000 1.029 26 V HN 0.838 nan 8.190 nan 0.000 0.427 27 G N 1.109 109.924 108.800 0.025 0.000 2.524 27 G HA2 0.881 4.841 3.960 -0.000 0.000 0.310 27 G HA3 0.881 4.841 3.960 -0.000 0.000 0.310 27 G C -1.095 173.844 174.900 0.065 0.000 1.279 27 G CA -0.312 44.814 45.100 0.043 0.000 0.974 27 G HN 1.289 nan 8.290 nan 0.000 0.484 28 A N 0.469 123.336 122.820 0.079 0.000 2.455 28 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 28 A C -1.302 176.341 177.584 0.099 0.000 1.040 28 A CA -0.542 51.556 52.037 0.103 0.000 0.697 28 A CB 2.057 21.118 19.000 0.103 0.000 1.265 28 A HN 1.290 nan 8.150 nan 0.000 0.407 29 V N 2.491 122.482 119.914 0.127 0.000 2.525 29 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 29 V C -0.418 175.748 176.094 0.121 0.000 1.034 29 V CA -0.624 61.728 62.300 0.087 0.000 0.863 29 V CB 1.601 33.432 31.823 0.014 0.000 0.999 29 V HN 0.715 nan 8.190 nan 0.000 0.423 30 V N 5.502 125.458 119.914 0.071 0.000 2.439 30 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 30 V C -0.118 175.967 176.094 -0.015 0.000 1.039 30 V CA -0.445 61.893 62.300 0.064 0.000 0.913 30 V CB 1.737 33.602 31.823 0.070 0.000 0.983 30 V HN 0.618 nan 8.190 nan 0.000 0.460 31 V N 4.587 124.477 119.914 -0.040 0.000 2.531 31 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 31 V C -0.348 175.714 176.094 -0.054 0.000 1.034 31 V CA -0.840 61.368 62.300 -0.153 0.000 0.865 31 V CB 1.876 33.438 31.823 -0.436 0.000 0.995 31 V HN 0.879 nan 8.190 nan 0.000 0.424 32 K N 3.065 123.436 120.400 -0.050 0.000 2.397 32 K HA 0.499 4.819 4.320 -0.000 0.000 0.253 32 K C -0.255 176.336 176.600 -0.015 0.000 0.932 32 K CA -0.262 56.019 56.287 -0.010 0.000 0.795 32 K CB 1.177 33.682 32.500 0.008 0.000 1.159 32 K HN 0.622 nan 8.250 nan 0.000 0.424 33 D N 3.862 124.270 120.400 0.013 0.000 2.692 33 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 33 D C 0.562 176.872 176.300 0.016 0.000 1.172 33 D CA 1.820 55.831 54.000 0.018 0.000 0.636 33 D CB -1.286 39.522 40.800 0.014 0.000 1.028 33 D HN 1.096 nan 8.370 nan 0.000 0.419 34 G N -0.288 108.528 108.800 0.026 0.000 2.155 34 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 34 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 34 G C 0.086 175.018 174.900 0.054 0.000 0.983 34 G CA 0.731 45.864 45.100 0.056 0.000 0.676 34 G HN 0.551 nan 8.290 nan 0.000 0.528 35 Q N -0.619 119.180 119.800 -0.002 0.000 2.337 35 Q HA 0.627 4.967 4.340 -0.000 0.000 0.270 35 Q C 0.154 176.129 176.000 -0.041 0.000 1.043 35 Q CA -1.058 54.742 55.803 -0.006 0.000 0.794 35 Q CB 2.077 30.787 28.738 -0.047 0.000 1.281 35 Q HN 0.359 nan 8.270 nan 0.000 0.446 36 I N 2.348 122.925 120.570 0.011 0.000 2.662 36 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 36 I C 0.563 176.663 176.117 -0.028 0.000 1.161 36 I CA 0.253 61.549 61.300 -0.006 0.000 1.415 36 I CB 0.462 38.501 38.000 0.066 0.000 1.385 36 I HN 0.547 nan 8.210 nan 0.000 0.552 37 V N 5.336 125.231 119.914 -0.033 0.000 3.612 37 V HA 0.338 4.458 4.120 -0.000 0.000 0.268 37 V C 0.742 176.864 176.094 0.045 0.000 1.365 37 V CA 0.324 62.611 62.300 -0.021 0.000 1.044 37 V CB 0.749 32.541 31.823 -0.053 0.000 0.820 37 V HN 0.885 nan 8.190 nan 0.000 0.444 38 G N 0.212 109.039 108.800 0.046 0.000 2.733 38 G HA2 0.745 4.705 3.960 -0.000 0.000 0.297 38 G HA3 0.745 4.705 3.960 -0.000 0.000 0.297 38 G C -1.365 173.572 174.900 0.061 0.000 1.422 38 G CA -0.488 44.655 45.100 0.072 0.000 0.942 38 G HN 0.004 nan 8.290 nan 0.000 0.510 39 M N 0.325 119.966 119.600 0.068 0.000 2.470 39 M HA 0.713 5.193 4.480 -0.000 0.000 0.285 39 M C -0.181 176.165 176.300 0.077 0.000 1.213 39 M CA -0.628 54.705 55.300 0.056 0.000 0.901 39 M CB 2.907 35.523 32.600 0.026 0.000 1.718 39 M HN 0.984 nan 8.290 nan 0.000 0.469 40 G N 0.762 109.613 108.800 0.086 0.000 2.623 40 G HA2 0.903 4.863 3.960 -0.000 0.000 0.290 40 G HA3 0.903 4.863 3.960 -0.000 0.000 0.290 40 G C -2.406 172.568 174.900 0.122 0.000 1.437 40 G CA -0.369 44.810 45.100 0.131 0.000 0.798 40 G HN 0.989 nan 8.290 nan 0.000 0.488 41 A N -0.296 122.629 122.820 0.174 0.000 2.612 41 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 41 A C -1.286 176.450 177.584 0.253 0.000 1.075 41 A CA -0.667 51.459 52.037 0.148 0.000 0.680 41 A CB 1.197 20.234 19.000 0.061 0.000 1.279 41 A HN 1.049 nan 8.150 nan 0.000 0.411 42 H N 2.514 121.626 119.070 0.070 0.000 2.846 42 H HA 0.314 4.870 4.556 -0.000 0.000 0.278 42 H C -0.203 175.160 175.328 0.057 0.000 1.117 42 H CA -0.527 55.564 56.048 0.071 0.000 1.406 42 H CB 0.577 30.323 29.762 -0.026 0.000 1.445 42 H HN 0.430 nan 8.280 nan 0.000 0.469 43 L N 3.978 125.144 121.223 -0.096 0.000 2.408 43 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 43 L C 0.520 177.266 176.870 -0.207 0.000 1.081 43 L CA 1.089 55.852 54.840 -0.128 0.000 0.840 43 L CB -0.260 41.758 42.059 -0.068 0.000 1.002 43 L HN 0.541 nan 8.230 nan 0.000 0.468 44 K N -0.949 119.252 120.400 -0.331 0.000 2.502 44 K HA 0.239 4.559 4.320 -0.000 0.000 0.257 44 K C -1.314 175.141 176.600 -0.242 0.000 0.938 44 K CA -0.945 55.215 56.287 -0.212 0.000 0.819 44 K CB 2.644 35.097 32.500 -0.078 0.000 1.333 44 K HN -0.288 nan 8.250 nan 0.000 0.434 45 Y N 0.995 121.202 120.300 -0.154 0.000 2.810 45 Y HA 0.028 4.578 4.550 -0.000 0.000 0.332 45 Y C 1.222 177.149 175.900 0.046 0.000 1.243 45 Y CA 2.045 60.134 58.100 -0.019 0.000 1.537 45 Y CB 0.142 38.603 38.460 0.001 0.000 1.265 45 Y HN 0.969 nan 8.280 nan 0.000 0.572 46 G N 3.725 112.176 108.800 -0.582 0.000 2.189 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 46 G C 0.368 175.195 174.900 -0.121 0.000 0.975 46 G CA 0.554 45.373 45.100 -0.469 0.000 0.644 46 G HN 0.639 nan 8.290 nan 0.000 0.537 47 E N -0.031 120.171 120.200 0.004 0.000 2.961 47 E HA 0.685 5.035 4.350 -0.000 0.000 0.254 47 E C 1.046 177.724 176.600 0.130 0.000 1.192 47 E CA -0.559 55.862 56.400 0.035 0.000 1.069 47 E CB 0.587 30.293 29.700 0.010 0.000 1.338 47 E HN 0.657 nan 8.360 nan 0.000 0.596 48 A N 0.590 123.429 122.820 0.033 0.000 2.555 48 A HA -0.016 4.304 4.320 -0.000 0.000 0.233 48 A C -0.472 177.194 177.584 0.136 0.000 1.060 48 A CA 0.542 52.522 52.037 -0.095 0.000 0.759 48 A CB -0.261 18.468 19.000 -0.452 0.000 0.995 48 A HN 0.506 nan 8.150 nan 0.000 0.506 49 H N 0.642 119.647 119.070 -0.108 0.000 2.505 49 H HA 0.339 4.895 4.556 -0.000 0.000 0.355 49 H C 1.582 176.876 175.328 -0.055 0.000 1.179 49 H CA -0.271 55.736 56.048 -0.068 0.000 1.343 49 H CB 1.320 31.009 29.762 -0.121 0.000 1.501 49 H HN 0.835 nan 8.280 nan 0.000 0.569 50 A N 2.687 125.594 122.820 0.146 0.000 1.927 50 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 50 A C 1.977 179.638 177.584 0.129 0.000 1.185 50 A CA 2.120 54.253 52.037 0.160 0.000 0.639 50 A CB -0.438 18.623 19.000 0.101 0.000 0.820 50 A HN 0.809 nan 8.150 nan 0.000 0.451 51 E N -0.494 119.763 120.200 0.095 0.000 2.106 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 51 E C 1.863 178.506 176.600 0.072 0.000 0.984 51 E CA 1.054 57.505 56.400 0.084 0.000 0.806 51 E CB -0.420 29.323 29.700 0.071 0.000 0.750 51 E HN 0.358 nan 8.360 nan 0.000 0.458 52 V N 0.701 120.631 119.914 0.026 0.000 2.407 52 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 52 V C 1.776 177.877 176.094 0.011 0.000 1.055 52 V CA 2.085 64.368 62.300 -0.028 0.000 1.049 52 V CB -0.561 31.179 31.823 -0.138 0.000 0.662 52 V HN 0.366 nan 8.190 nan 0.000 0.455 53 H N -0.279 118.844 119.070 0.088 0.000 2.363 53 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 53 H C 2.314 177.703 175.328 0.101 0.000 1.074 53 H CA 1.232 57.322 56.048 0.070 0.000 1.354 53 H CB -0.114 29.676 29.762 0.047 0.000 1.397 53 H HN 0.447 nan 8.280 nan 0.000 0.516 54 A N 1.135 124.086 122.820 0.218 0.000 1.902 54 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 54 A C 2.149 179.819 177.584 0.144 0.000 1.181 54 A CA 1.253 53.385 52.037 0.158 0.000 0.623 54 A CB -0.331 18.745 19.000 0.126 0.000 0.818 54 A HN 0.251 nan 8.150 nan 0.000 0.443 55 I N -0.373 120.275 120.570 0.131 0.000 2.252 55 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 55 I C 2.407 178.590 176.117 0.110 0.000 1.102 55 I CA 1.746 63.106 61.300 0.101 0.000 1.385 55 I CB -1.627 36.419 38.000 0.076 0.000 1.064 55 I HN 0.555 nan 8.210 nan 0.000 0.414 56 H N 1.339 120.445 119.070 0.061 0.000 2.267 56 H HA -0.227 4.329 4.556 -0.000 0.000 0.297 56 H C 2.293 177.658 175.328 0.062 0.000 1.080 56 H CA 2.298 58.380 56.048 0.057 0.000 1.278 56 H CB -0.332 29.474 29.762 0.073 0.000 1.365 56 H HN 0.214 nan 8.280 nan 0.000 0.489 57 M N 0.374 120.175 119.600 0.336 0.000 2.089 57 M HA -0.209 4.271 4.480 -0.000 0.000 0.257 57 M C 2.439 178.817 176.300 0.129 0.000 1.071 57 M CA 2.314 57.757 55.300 0.238 0.000 1.096 57 M CB -0.273 32.436 32.600 0.181 0.000 1.330 57 M HN 0.366 nan 8.290 nan 0.000 0.403 58 A N 0.001 122.890 122.820 0.115 0.000 2.119 58 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 58 A C 1.725 179.359 177.584 0.084 0.000 1.153 58 A CA 1.213 53.328 52.037 0.129 0.000 0.692 58 A CB -1.454 17.614 19.000 0.114 0.000 0.799 58 A HN 0.777 nan 8.150 nan 0.000 0.458 59 G N -0.386 108.407 108.800 -0.012 0.000 2.684 59 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.342 59 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.342 59 G C 1.562 176.405 174.900 -0.094 0.000 1.316 59 G CA 1.943 46.986 45.100 -0.095 0.000 0.994 59 G HN 1.509 nan 8.290 nan 0.000 0.541 60 A N -1.544 121.167 122.820 -0.180 0.000 1.986 60 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 60 A C 2.005 179.487 177.584 -0.170 0.000 1.171 60 A CA 2.395 54.312 52.037 -0.200 0.000 0.640 60 A CB -0.728 18.110 19.000 -0.271 0.000 0.811 60 A HN 0.771 nan 8.150 nan 0.000 0.451 61 H N -0.523 118.543 119.070 -0.006 0.000 2.521 61 H HA 0.070 4.626 4.556 -0.000 0.000 0.286 61 H C 2.392 177.723 175.328 0.005 0.000 1.034 61 H CA 0.922 56.971 56.048 0.002 0.000 1.278 61 H CB -0.478 29.288 29.762 0.006 0.000 1.386 61 H HN 0.564 nan 8.280 nan 0.000 0.567 62 A N 1.158 124.034 122.820 0.093 0.000 2.024 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 62 A C 1.378 178.988 177.584 0.043 0.000 1.164 62 A CA 0.543 52.617 52.037 0.062 0.000 0.643 62 A CB -0.401 18.620 19.000 0.035 0.000 0.806 62 A HN 0.431 nan 8.150 nan 0.000 0.451 63 E N -0.614 119.605 120.200 0.031 0.000 2.265 63 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 63 E C 0.945 177.563 176.600 0.031 0.000 1.067 63 E CA 0.444 56.857 56.400 0.021 0.000 0.900 63 E CB -0.142 29.562 29.700 0.007 0.000 1.017 63 E HN 0.672 nan 8.360 nan 0.000 0.431 64 G N 2.675 111.491 108.800 0.025 0.000 2.136 64 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 64 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 64 G C 0.128 175.049 174.900 0.036 0.000 0.989 64 G CA 0.088 45.204 45.100 0.027 0.000 0.682 64 G HN 0.786 nan 8.290 nan 0.000 0.522 65 A N -0.718 122.127 122.820 0.040 0.000 2.261 65 A HA 0.786 5.106 4.320 -0.000 0.000 0.323 65 A C -0.071 177.544 177.584 0.051 0.000 1.107 65 A CA -0.267 51.799 52.037 0.048 0.000 0.883 65 A CB 0.933 19.965 19.000 0.054 0.000 1.251 65 A HN 0.159 nan 8.150 nan 0.000 0.502 66 D N -0.491 119.953 120.400 0.074 0.000 2.332 66 D HA 0.584 5.224 4.640 -0.000 0.000 0.252 66 D C -0.847 175.514 176.300 0.102 0.000 1.050 66 D CA 0.203 54.267 54.000 0.105 0.000 0.970 66 D CB 1.840 42.762 40.800 0.203 0.000 1.141 66 D HN 0.428 nan 8.370 nan 0.000 0.485 67 I N 0.639 121.262 120.570 0.088 0.000 2.607 67 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 67 I C -1.700 174.494 176.117 0.129 0.000 1.129 67 I CA -0.768 60.613 61.300 0.135 0.000 1.042 67 I CB 1.201 39.254 38.000 0.088 0.000 1.242 67 I HN 0.156 nan 8.210 nan 0.000 0.421 68 Y N 6.290 126.671 120.300 0.135 0.000 2.331 68 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 68 Y C -0.339 175.623 175.900 0.103 0.000 0.976 68 Y CA -0.767 57.427 58.100 0.157 0.000 1.137 68 Y CB 1.702 40.211 38.460 0.081 0.000 1.172 68 Y HN 0.145 nan 8.280 nan 0.000 0.478 69 V N 1.969 122.010 119.914 0.212 0.000 2.588 69 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 69 V C 0.706 176.868 176.094 0.114 0.000 1.042 69 V CA -0.749 61.630 62.300 0.131 0.000 0.877 69 V CB 1.702 33.574 31.823 0.081 0.000 0.996 69 V HN 0.901 nan 8.190 nan 0.000 0.425 70 T N 1.289 115.893 114.554 0.083 0.000 2.962 70 T HA 0.063 4.413 4.350 -0.000 0.000 0.270 70 T C 0.494 175.224 174.700 0.050 0.000 1.088 70 T CA 0.960 63.099 62.100 0.065 0.000 1.127 70 T CB 0.227 69.119 68.868 0.040 0.000 0.883 70 T HN 0.343 nan 8.240 nan 0.000 0.493 71 L N 1.102 122.344 121.223 0.032 0.000 2.422 71 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 71 L C -0.620 176.261 176.870 0.017 0.000 0.984 71 L CA -0.643 54.211 54.840 0.023 0.000 0.819 71 L CB 2.230 44.286 42.059 -0.005 0.000 1.330 71 L HN 0.225 nan 8.230 nan 0.000 0.410 72 E N 5.239 125.453 120.200 0.024 0.000 2.694 72 E HA 0.045 4.395 4.350 -0.000 0.000 0.250 72 E C -2.086 174.518 176.600 0.007 0.000 0.963 72 E CA -0.995 55.414 56.400 0.016 0.000 0.949 72 E CB 0.504 30.215 29.700 0.018 0.000 0.911 72 E HN 0.337 nan 8.360 nan 0.000 0.500 73 P HA -0.117 nan 4.420 nan 0.000 0.266 73 P C -0.391 176.921 177.300 0.020 0.000 1.186 73 P CA -0.209 62.900 63.100 0.014 0.000 0.767 73 P CB 0.197 31.905 31.700 0.013 0.000 0.820 74 C N 1.020 120.354 119.300 0.056 0.000 2.676 74 C HA 0.269 4.729 4.460 -0.000 0.000 0.416 74 C C 1.465 176.486 174.990 0.052 0.000 1.299 74 C CA 0.197 59.266 59.018 0.085 0.000 2.048 74 C CB -0.479 27.378 27.740 0.195 0.000 2.713 74 C HN 0.549 nan 8.230 nan 0.000 0.624 75 S N 0.014 115.745 115.700 0.052 0.000 2.564 75 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 75 S C 0.625 175.119 174.600 -0.178 0.000 1.067 75 S CA 0.146 58.296 58.200 -0.083 0.000 0.908 75 S CB -0.523 62.637 63.200 -0.067 0.000 0.809 75 S HN 1.022 nan 8.310 nan 0.000 0.491 76 H N 1.390 120.355 119.070 -0.176 0.000 3.115 76 H HA -0.035 4.521 4.556 -0.000 0.000 0.324 76 H C -0.824 174.399 175.328 -0.175 0.000 1.007 76 H CA 0.214 56.186 56.048 -0.127 0.000 1.385 76 H CB -0.183 29.566 29.762 -0.022 0.000 1.351 76 H HN 0.243 nan 8.280 nan 0.000 0.592 77 Y N 3.407 123.624 120.300 -0.137 0.000 2.740 77 Y HA 0.186 4.736 4.550 -0.000 0.000 0.356 77 Y C 1.869 177.626 175.900 -0.237 0.000 1.101 77 Y CA 0.309 58.293 58.100 -0.194 0.000 1.477 77 Y CB -0.260 38.151 38.460 -0.081 0.000 1.296 77 Y HN 0.926 nan 8.280 nan 0.000 0.507 78 G N 0.647 109.232 108.800 -0.359 0.000 2.196 78 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.448 78 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.448 78 G C 0.771 175.615 174.900 -0.093 0.000 1.369 78 G CA -0.379 44.617 45.100 -0.173 0.000 1.136 78 G HN 0.197 nan 8.290 nan 0.000 0.607 79 K N 1.351 121.722 120.400 -0.049 0.000 3.025 79 K HA 0.152 4.472 4.320 -0.000 0.000 0.260 79 K C 0.035 176.607 176.600 -0.048 0.000 1.023 79 K CA 0.469 56.738 56.287 -0.030 0.000 1.194 79 K CB -1.237 31.259 32.500 -0.006 0.000 1.094 79 K HN 0.645 nan 8.250 nan 0.000 0.460 80 T N -1.701 112.806 114.554 -0.077 0.000 3.402 80 T HA 0.099 4.449 4.350 -0.000 0.000 0.413 80 T C -3.216 171.427 174.700 -0.096 0.000 1.695 80 T CA -1.521 60.535 62.100 -0.074 0.000 1.127 80 T CB 1.606 70.424 68.868 -0.083 0.000 1.562 80 T HN -0.084 nan 8.240 nan 0.000 0.470 81 P HA 0.179 nan 4.420 nan 0.000 0.260 81 P C -2.249 174.999 177.300 -0.087 0.000 1.185 81 P CA -0.518 62.566 63.100 -0.026 0.000 0.763 81 P CB -0.387 31.318 31.700 0.008 0.000 0.776 82 P HA -0.002 nan 4.420 nan 0.000 0.271 82 P C 0.771 178.036 177.300 -0.058 0.000 1.233 82 P CA -0.266 62.757 63.100 -0.129 0.000 0.789 82 P CB 0.600 32.181 31.700 -0.198 0.000 0.951 83 C N 0.838 120.137 119.300 -0.003 0.000 2.413 83 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 83 C C 3.000 177.992 174.990 0.002 0.000 1.265 83 C CA 1.476 60.505 59.018 0.018 0.000 1.752 83 C CB -2.066 25.718 27.740 0.074 0.000 1.998 83 C HN 0.662 nan 8.230 nan 0.000 0.489 84 A N 0.322 123.132 122.820 -0.017 0.000 1.908 84 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 84 A C 2.170 179.739 177.584 -0.025 0.000 1.181 84 A CA 2.023 54.044 52.037 -0.027 0.000 0.627 84 A CB -0.603 18.366 19.000 -0.052 0.000 0.818 84 A HN 0.722 nan 8.150 nan 0.000 0.445 85 E N -0.537 119.642 120.200 -0.036 0.000 2.072 85 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 85 E C 1.974 178.578 176.600 0.006 0.000 0.982 85 E CA 0.742 57.141 56.400 -0.001 0.000 0.803 85 E CB -0.154 29.556 29.700 0.018 0.000 0.755 85 E HN 0.483 nan 8.360 nan 0.000 0.453 86 L N 1.433 122.654 121.223 -0.002 0.000 2.079 86 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 86 L C 2.093 178.969 176.870 0.009 0.000 1.081 86 L CA 1.390 56.232 54.840 0.004 0.000 0.752 86 L CB -0.621 41.438 42.059 0.000 0.000 0.896 86 L HN 0.275 nan 8.230 nan 0.000 0.433 87 I N 0.271 120.846 120.570 0.009 0.000 2.226 87 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 87 I C 2.719 178.839 176.117 0.005 0.000 1.100 87 I CA 1.359 62.665 61.300 0.010 0.000 1.374 87 I CB -0.747 37.255 38.000 0.004 0.000 1.057 87 I HN 0.275 nan 8.210 nan 0.000 0.413 88 I N 1.235 121.807 120.570 0.003 0.000 2.090 88 I HA -0.317 3.853 4.170 -0.000 0.000 0.236 88 I C 1.797 177.918 176.117 0.006 0.000 1.064 88 I CA 1.399 62.702 61.300 0.004 0.000 1.324 88 I CB -0.569 37.438 38.000 0.010 0.000 1.044 88 I HN 0.269 nan 8.210 nan 0.000 0.399 89 N N 0.642 119.348 118.700 0.009 0.000 2.635 89 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 89 N C 1.376 176.888 175.510 0.003 0.000 1.155 89 N CA 0.710 53.764 53.050 0.007 0.000 0.927 89 N CB -0.199 38.293 38.487 0.008 0.000 0.976 89 N HN 0.267 nan 8.380 nan 0.000 0.448 90 S N -0.987 114.716 115.700 0.005 0.000 2.535 90 S HA 0.256 4.726 4.470 -0.000 0.000 0.214 90 S C 1.470 176.073 174.600 0.005 0.000 0.980 90 S CA 0.327 58.529 58.200 0.004 0.000 0.907 90 S CB 0.607 63.814 63.200 0.011 0.000 0.790 90 S HN 0.547 nan 8.310 nan 0.000 0.510 91 G N 1.762 110.564 108.800 0.004 0.000 2.157 91 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 91 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 91 G C 0.101 175.005 174.900 0.007 0.000 0.979 91 G CA -0.301 44.801 45.100 0.004 0.000 0.650 91 G HN 0.499 nan 8.290 nan 0.000 0.529 92 I N 1.491 122.065 120.570 0.007 0.000 2.587 92 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 92 I C 1.853 177.964 176.117 -0.010 0.000 1.134 92 I CA 0.704 62.008 61.300 0.006 0.000 1.410 92 I CB 0.965 38.970 38.000 0.009 0.000 1.392 92 I HN 0.453 nan 8.210 nan 0.000 0.545 93 K N 7.124 127.519 120.400 -0.009 0.000 2.076 93 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 93 K C 0.355 176.918 176.600 -0.063 0.000 1.051 93 K CA 0.635 56.907 56.287 -0.024 0.000 0.949 93 K CB 0.207 32.702 32.500 -0.008 0.000 0.726 93 K HN 0.478 nan 8.250 nan 0.000 0.443 94 R N 0.999 121.453 120.500 -0.077 0.000 2.621 94 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 94 R C -1.515 174.632 176.300 -0.256 0.000 0.969 94 R CA -0.872 55.106 56.100 -0.203 0.000 0.887 94 R CB 2.653 32.816 30.300 -0.229 0.000 1.180 94 R HN -0.105 nan 8.270 nan 0.000 0.450 95 V N 3.286 122.968 119.914 -0.386 0.000 2.555 95 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 95 V C -0.958 174.808 176.094 -0.545 0.000 1.038 95 V CA -0.711 61.411 62.300 -0.297 0.000 0.887 95 V CB 1.670 33.401 31.823 -0.155 0.000 0.991 95 V HN 0.567 nan 8.190 nan 0.000 0.434 96 F N 3.138 122.944 119.950 -0.239 0.000 2.366 96 F HA 0.550 5.077 4.527 -0.000 0.000 0.366 96 F C 0.013 175.773 175.800 -0.068 0.000 1.096 96 F CA -0.703 57.176 58.000 -0.202 0.000 1.060 96 F CB 1.712 40.458 39.000 -0.423 0.000 1.282 96 F HN 0.173 nan 8.300 nan 0.000 0.450 97 V N 3.245 123.203 119.914 0.073 0.000 2.439 97 V HA 0.415 4.535 4.120 -0.000 0.000 0.282 97 V C 0.826 176.981 176.094 0.101 0.000 1.039 97 V CA -0.271 62.074 62.300 0.076 0.000 0.913 97 V CB 1.345 33.184 31.823 0.028 0.000 0.983 97 V HN 0.910 nan 8.190 nan 0.000 0.460 98 A N 5.296 128.179 122.820 0.105 0.000 1.970 98 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 98 A C 0.745 178.373 177.584 0.073 0.000 1.170 98 A CA 1.332 53.428 52.037 0.099 0.000 0.645 98 A CB -0.057 19.000 19.000 0.095 0.000 0.816 98 A HN 0.973 nan 8.150 nan 0.000 0.447 99 M N -2.763 116.874 119.600 0.062 0.000 2.732 99 M HA 0.547 5.027 4.480 -0.000 0.000 0.272 99 M C -1.596 174.731 176.300 0.046 0.000 1.203 99 M CA -0.886 54.445 55.300 0.053 0.000 0.841 99 M CB 1.347 33.982 32.600 0.058 0.000 1.685 99 M HN -0.013 nan 8.290 nan 0.000 0.492 100 R N 0.470 120.994 120.500 0.039 0.000 2.528 100 R HA 0.391 4.731 4.340 -0.000 0.000 0.271 100 R C -0.685 175.641 176.300 0.044 0.000 1.056 100 R CA -0.918 55.201 56.100 0.033 0.000 1.117 100 R CB 0.472 30.785 30.300 0.022 0.000 1.085 100 R HN 0.663 nan 8.270 nan 0.000 0.530 101 D N 1.940 122.365 120.400 0.042 0.000 2.531 101 D HA -0.017 4.623 4.640 -0.000 0.000 0.239 101 D C -1.522 174.807 176.300 0.049 0.000 1.144 101 D CA -1.612 52.424 54.000 0.060 0.000 0.869 101 D CB 1.018 41.846 40.800 0.045 0.000 1.160 101 D HN 0.215 nan 8.370 nan 0.000 0.484 102 P HA -0.120 nan 4.420 nan 0.000 0.218 102 P C 0.063 177.339 177.300 -0.040 0.000 1.148 102 P CA 0.701 63.800 63.100 -0.002 0.000 0.822 102 P CB -0.019 31.652 31.700 -0.048 0.000 0.784 103 N N 0.283 118.972 118.700 -0.019 0.000 2.400 103 N HA 0.011 4.751 4.740 -0.000 0.000 0.278 103 N C -1.569 173.927 175.510 -0.022 0.000 1.247 103 N CA -1.310 51.722 53.050 -0.030 0.000 0.970 103 N CB 0.394 38.881 38.487 -0.000 0.000 1.312 103 N HN -0.029 nan 8.380 nan 0.000 0.488 104 P HA -0.176 nan 4.420 nan 0.000 0.223 104 P C 0.628 177.918 177.300 -0.017 0.000 1.140 104 P CA 0.770 63.853 63.100 -0.029 0.000 0.783 104 P CB 0.260 31.934 31.700 -0.042 0.000 0.759 105 L N -2.292 118.923 121.223 -0.013 0.000 2.202 105 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 105 L C 2.175 179.048 176.870 0.006 0.000 1.083 105 L CA 1.447 56.286 54.840 -0.003 0.000 0.790 105 L CB -1.131 40.927 42.059 -0.000 0.000 0.942 105 L HN -0.140 nan 8.230 nan 0.000 0.452 106 V N -0.855 119.063 119.914 0.007 0.000 3.431 106 V HA 0.283 4.403 4.120 -0.000 0.000 0.253 106 V C 1.277 177.377 176.094 0.010 0.000 1.184 106 V CA 0.180 62.487 62.300 0.012 0.000 1.104 106 V CB -0.536 31.296 31.823 0.014 0.000 0.799 106 V HN 0.269 nan 8.190 nan 0.000 0.462 107 A N 1.357 124.181 122.820 0.007 0.000 2.522 107 A HA 0.321 4.641 4.320 -0.000 0.000 0.275 107 A C 1.655 179.243 177.584 0.006 0.000 1.058 107 A CA 1.232 53.274 52.037 0.008 0.000 0.880 107 A CB -1.208 17.794 19.000 0.002 0.000 0.946 107 A HN 1.398 nan 8.150 nan 0.000 0.526 108 G N 1.926 110.730 108.800 0.006 0.000 2.259 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 108 G C 1.302 176.203 174.900 0.001 0.000 1.001 108 G CA 0.687 45.788 45.100 0.002 0.000 0.627 108 G HN 0.861 nan 8.290 nan 0.000 0.501 109 R N 1.047 121.549 120.500 0.003 0.000 2.105 109 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 109 R C 2.703 178.998 176.300 -0.009 0.000 1.135 109 R CA 2.528 58.629 56.100 0.003 0.000 0.967 109 R CB -0.826 29.477 30.300 0.006 0.000 0.861 109 R HN 0.507 nan 8.270 nan 0.000 0.442 110 G N 1.638 110.430 108.800 -0.012 0.000 2.414 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 110 G C 1.506 176.395 174.900 -0.019 0.000 1.188 110 G CA 0.669 45.757 45.100 -0.021 0.000 0.783 110 G HN 0.174 nan 8.290 nan 0.000 0.537 111 I N 1.588 122.148 120.570 -0.015 0.000 2.113 111 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 111 I C 2.974 179.078 176.117 -0.021 0.000 1.064 111 I CA 1.729 63.016 61.300 -0.022 0.000 1.320 111 I CB -1.345 36.643 38.000 -0.019 0.000 1.028 111 I HN 0.133 nan 8.210 nan 0.000 0.406 112 S N 0.737 116.430 115.700 -0.012 0.000 2.351 112 S HA -0.255 4.215 4.470 -0.000 0.000 0.220 112 S C 2.042 176.641 174.600 -0.001 0.000 1.035 112 S CA 1.777 59.973 58.200 -0.006 0.000 1.031 112 S CB -0.519 62.682 63.200 0.003 0.000 0.928 112 S HN 0.425 nan 8.310 nan 0.000 0.433 113 M N 0.848 120.449 119.600 0.003 0.000 2.113 113 M HA -0.261 4.219 4.480 -0.000 0.000 0.255 113 M C 2.075 178.379 176.300 0.006 0.000 1.073 113 M CA 1.835 57.144 55.300 0.014 0.000 1.091 113 M CB -0.319 32.278 32.600 -0.006 0.000 1.309 113 M HN 0.334 nan 8.290 nan 0.000 0.407 114 M N -0.674 118.919 119.600 -0.011 0.000 2.064 114 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 114 M C 2.276 178.562 176.300 -0.023 0.000 1.073 114 M CA 1.929 57.218 55.300 -0.019 0.000 1.124 114 M CB -0.659 31.921 32.600 -0.033 0.000 1.326 114 M HN 0.218 nan 8.290 nan 0.000 0.410 115 K N 0.597 120.980 120.400 -0.029 0.000 2.113 115 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 115 K C 0.920 177.508 176.600 -0.019 0.000 1.047 115 K CA 1.404 57.672 56.287 -0.032 0.000 0.928 115 K CB 0.030 32.510 32.500 -0.034 0.000 0.716 115 K HN 0.031 nan 8.250 nan 0.000 0.446 116 E N -0.774 119.421 120.200 -0.008 0.000 2.322 116 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 116 E C -0.365 176.237 176.600 0.003 0.000 1.198 116 E CA 0.157 56.557 56.400 0.000 0.000 1.132 116 E CB 0.478 30.184 29.700 0.010 0.000 1.213 116 E HN 0.393 nan 8.360 nan 0.000 0.450 117 A N -1.732 121.086 122.820 -0.003 0.000 2.699 117 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 117 A C 1.373 178.952 177.584 -0.009 0.000 1.142 117 A CA 0.243 52.279 52.037 -0.001 0.000 1.008 117 A CB 0.134 19.137 19.000 0.005 0.000 1.232 117 A HN 0.277 nan 8.150 nan 0.000 0.574 118 G N -0.257 108.533 108.800 -0.016 0.000 2.278 118 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.210 118 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.210 118 G C 0.055 174.935 174.900 -0.033 0.000 1.000 118 G CA -0.029 45.059 45.100 -0.020 0.000 0.635 118 G HN 0.437 nan 8.290 nan 0.000 0.495 119 I N 2.054 122.600 120.570 -0.039 0.000 2.648 119 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 119 I C 0.761 176.827 176.117 -0.084 0.000 1.153 119 I CA -0.108 61.155 61.300 -0.061 0.000 1.426 119 I CB 0.937 38.900 38.000 -0.062 0.000 1.381 119 I HN 0.358 nan 8.210 nan 0.000 0.571 120 E N 5.974 126.103 120.200 -0.119 0.000 2.044 120 E HA 0.358 4.708 4.350 -0.000 0.000 0.282 120 E C -1.354 175.106 176.600 -0.233 0.000 1.031 120 E CA -0.441 55.868 56.400 -0.152 0.000 0.824 120 E CB 0.932 30.538 29.700 -0.155 0.000 1.076 120 E HN 0.383 nan 8.360 nan 0.000 0.395 121 V N 6.333 126.134 119.914 -0.189 0.000 2.370 121 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 121 V C 0.023 175.996 176.094 -0.202 0.000 1.029 121 V CA -0.622 61.550 62.300 -0.212 0.000 0.870 121 V CB 1.254 33.003 31.823 -0.124 0.000 0.984 121 V HN 0.624 nan 8.190 nan 0.000 0.451 122 R N 4.541 124.874 120.500 -0.278 0.000 2.409 122 R HA 0.487 4.827 4.340 -0.000 0.000 0.313 122 R C -0.551 175.723 176.300 -0.045 0.000 0.953 122 R CA -0.598 55.408 56.100 -0.155 0.000 0.849 122 R CB 2.228 32.418 30.300 -0.183 0.000 1.171 122 R HN 0.824 nan 8.270 nan 0.000 0.458 123 E N 1.054 121.253 120.200 -0.001 0.000 2.239 123 E HA 0.517 4.867 4.350 -0.000 0.000 0.261 123 E C 0.498 177.136 176.600 0.063 0.000 1.016 123 E CA -0.690 55.733 56.400 0.038 0.000 0.882 123 E CB 1.859 31.572 29.700 0.021 0.000 1.190 123 E HN 0.617 nan 8.360 nan 0.000 0.415 124 G N 0.364 109.207 108.800 0.072 0.000 2.259 124 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 124 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 124 G C 0.100 175.053 174.900 0.089 0.000 1.001 124 G CA -0.134 45.009 45.100 0.071 0.000 0.627 124 G HN 0.432 nan 8.290 nan 0.000 0.501 125 I N 2.347 122.991 120.570 0.123 0.000 2.943 125 I HA 0.198 4.368 4.170 -0.000 0.000 0.296 125 I C 1.302 177.481 176.117 0.104 0.000 1.220 125 I CA 0.383 61.764 61.300 0.134 0.000 1.409 125 I CB 0.103 38.225 38.000 0.203 0.000 1.374 125 I HN 0.314 nan 8.210 nan 0.000 0.545 126 L N 4.697 125.967 121.223 0.078 0.000 3.858 126 L HA -0.336 4.004 4.340 -0.000 0.000 0.425 126 L C 1.864 178.768 176.870 0.056 0.000 1.177 126 L CA 1.317 56.192 54.840 0.058 0.000 0.943 126 L CB -2.254 39.834 42.059 0.049 0.000 1.861 126 L HN 0.832 nan 8.230 nan 0.000 0.985 127 A N -1.490 121.366 122.820 0.060 0.000 2.032 127 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 127 A C 1.972 179.585 177.584 0.049 0.000 1.165 127 A CA 2.065 54.136 52.037 0.056 0.000 0.645 127 A CB -0.257 18.775 19.000 0.053 0.000 0.807 127 A HN 0.566 nan 8.150 nan 0.000 0.453 128 D N -0.550 119.876 120.400 0.044 0.000 2.084 128 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 128 D C 2.299 178.621 176.300 0.038 0.000 0.990 128 D CA 1.524 55.548 54.000 0.039 0.000 0.826 128 D CB -0.244 40.577 40.800 0.034 0.000 0.971 128 D HN 0.600 nan 8.370 nan 0.000 0.453 129 Q N -0.290 119.530 119.800 0.033 0.000 2.224 129 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 129 Q C 2.014 178.031 176.000 0.029 0.000 0.970 129 Q CA 1.149 56.968 55.803 0.027 0.000 0.865 129 Q CB -0.045 28.704 28.738 0.019 0.000 0.922 129 Q HN 0.230 nan 8.270 nan 0.000 0.445 130 A N 0.616 123.459 122.820 0.038 0.000 2.066 130 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 130 A C 1.780 179.395 177.584 0.051 0.000 1.157 130 A CA 1.146 53.208 52.037 0.042 0.000 0.670 130 A CB -0.100 18.930 19.000 0.050 0.000 0.804 130 A HN 0.201 nan 8.150 nan 0.000 0.453 131 E N -0.204 120.028 120.200 0.054 0.000 2.112 131 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 131 E C 2.278 178.914 176.600 0.060 0.000 0.979 131 E CA 0.637 57.076 56.400 0.065 0.000 0.814 131 E CB -0.037 29.700 29.700 0.062 0.000 0.762 131 E HN 0.400 nan 8.360 nan 0.000 0.460 132 R N 0.107 120.634 120.500 0.045 0.000 2.073 132 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 132 R C 2.386 178.698 176.300 0.020 0.000 1.134 132 R CA 1.021 57.141 56.100 0.033 0.000 0.952 132 R CB -0.978 29.338 30.300 0.027 0.000 0.850 132 R HN 0.233 nan 8.270 nan 0.000 0.433 133 L N 1.489 122.722 121.223 0.017 0.000 2.034 133 L HA -0.241 4.099 4.340 -0.000 0.000 0.217 133 L C 0.396 177.265 176.870 -0.002 0.000 1.077 133 L CA 2.043 56.885 54.840 0.003 0.000 0.769 133 L CB -0.430 41.631 42.059 0.004 0.000 0.890 133 L HN 0.209 nan 8.230 nan 0.000 0.435 134 N N -1.268 117.451 118.700 0.032 0.000 2.467 134 N HA 0.057 4.797 4.740 -0.000 0.000 0.278 134 N C 0.847 176.417 175.510 0.101 0.000 1.306 134 N CA -0.046 53.043 53.050 0.064 0.000 0.905 134 N CB 0.377 38.934 38.487 0.117 0.000 1.236 134 N HN 0.308 nan 8.380 nan 0.000 0.509 135 E N 1.607 121.821 120.200 0.023 0.000 2.119 135 E HA -0.347 4.003 4.350 -0.000 0.000 0.221 135 E C 1.172 177.742 176.600 -0.050 0.000 1.062 135 E CA 1.750 58.148 56.400 -0.004 0.000 0.894 135 E CB 0.193 29.845 29.700 -0.080 0.000 0.785 135 E HN 0.359 nan 8.360 nan 0.000 0.472 136 K N -0.413 119.823 120.400 -0.274 0.000 2.009 136 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 136 K C 2.158 178.834 176.600 0.127 0.000 1.049 136 K CA 1.561 57.676 56.287 -0.287 0.000 0.929 136 K CB -0.469 31.788 32.500 -0.405 0.000 0.714 136 K HN 0.204 nan 8.250 nan 0.000 0.440 137 F N 1.854 121.803 119.950 -0.002 0.000 2.126 137 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 137 F C 1.736 177.643 175.800 0.179 0.000 1.096 137 F CA 1.166 59.216 58.000 0.084 0.000 1.255 137 F CB -0.092 38.922 39.000 0.024 0.000 0.997 137 F HN -0.136 nan 8.300 nan 0.000 0.479 138 L N 0.330 121.652 121.223 0.164 0.000 2.046 138 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 138 L C 2.443 179.343 176.870 0.051 0.000 1.077 138 L CA 2.221 57.088 54.840 0.045 0.000 0.747 138 L CB -1.823 40.319 42.059 0.139 0.000 0.896 138 L HN 0.340 nan 8.230 nan 0.000 0.432 139 H N -1.160 117.970 119.070 0.099 0.000 2.319 139 H HA -0.279 4.277 4.556 -0.000 0.000 0.299 139 H C 2.183 177.568 175.328 0.096 0.000 1.092 139 H CA 1.993 58.123 56.048 0.137 0.000 1.302 139 H CB -0.315 29.636 29.762 0.315 0.000 1.373 139 H HN 0.202 nan 8.280 nan 0.000 0.497 140 F N 0.426 120.416 119.950 0.067 0.000 2.065 140 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 140 F C 2.133 177.826 175.800 -0.180 0.000 1.112 140 F CA 1.899 59.878 58.000 -0.034 0.000 1.212 140 F CB -0.321 38.664 39.000 -0.025 0.000 0.975 140 F HN 0.222 nan 8.300 nan 0.000 0.476 141 M N 0.084 119.527 119.600 -0.261 0.000 2.099 141 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 141 M C 2.230 178.354 176.300 -0.294 0.000 1.067 141 M CA 1.471 56.560 55.300 -0.353 0.000 1.124 141 M CB -1.236 31.136 32.600 -0.380 0.000 1.353 141 M HN 0.125 nan 8.290 nan 0.000 0.410 142 R N -0.194 120.166 120.500 -0.234 0.000 2.096 142 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 142 R C 2.096 178.252 176.300 -0.240 0.000 1.127 142 R CA 2.083 58.068 56.100 -0.192 0.000 0.968 142 R CB -1.113 29.105 30.300 -0.138 0.000 0.861 142 R HN 0.583 nan 8.270 nan 0.000 0.440 143 T N -4.668 109.677 114.554 -0.348 0.000 2.990 143 T HA 0.225 4.575 4.350 -0.000 0.000 0.249 143 T C 1.352 175.863 174.700 -0.316 0.000 1.039 143 T CA 0.702 62.601 62.100 -0.336 0.000 1.036 143 T CB 0.803 69.396 68.868 -0.458 0.000 0.994 143 T HN 0.359 nan 8.240 nan 0.000 0.489 144 G N 1.395 109.928 108.800 -0.444 0.000 2.159 144 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.256 144 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.256 144 G C -0.159 174.536 174.900 -0.343 0.000 0.977 144 G CA 0.404 45.209 45.100 -0.491 0.000 0.652 144 G HN 0.657 nan 8.290 nan 0.000 0.531 145 L N 0.224 121.322 121.223 -0.209 0.000 2.354 145 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 145 L C -2.291 174.791 176.870 0.355 0.000 1.005 145 L CA -2.656 52.226 54.840 0.070 0.000 0.819 145 L CB 2.308 44.424 42.059 0.094 0.000 1.311 145 L HN -0.177 nan 8.230 nan 0.000 0.423 146 P HA 0.010 nan 4.420 nan 0.000 0.271 146 P C -1.236 176.345 177.300 0.469 0.000 1.216 146 P CA -0.112 63.299 63.100 0.519 0.000 0.776 146 P CB 0.276 32.191 31.700 0.358 0.000 0.881 147 Y N 3.247 123.722 120.300 0.292 0.000 2.442 147 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 147 Y C -0.418 175.526 175.900 0.073 0.000 1.129 147 Y CA 0.325 58.418 58.100 -0.011 0.000 1.365 147 Y CB 0.376 38.848 38.460 0.020 0.000 1.233 147 Y HN 0.072 nan 8.280 nan 0.000 0.529 148 V N 5.939 125.727 119.914 -0.210 0.000 2.555 148 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 148 V C -0.367 175.616 176.094 -0.186 0.000 1.038 148 V CA -0.691 61.551 62.300 -0.096 0.000 0.887 148 V CB 2.058 33.851 31.823 -0.050 0.000 0.991 148 V HN 0.834 nan 8.190 nan 0.000 0.434 149 T N 5.949 120.433 114.554 -0.118 0.000 2.841 149 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 149 T C -0.578 173.933 174.700 -0.315 0.000 0.991 149 T CA -0.330 61.689 62.100 -0.134 0.000 0.966 149 T CB 0.889 69.766 68.868 0.015 0.000 0.962 149 T HN 0.354 nan 8.240 nan 0.000 0.438 150 L N 3.481 124.483 121.223 -0.367 0.000 2.295 150 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 150 L C 0.150 176.748 176.870 -0.453 0.000 1.035 150 L CA -0.904 53.640 54.840 -0.493 0.000 0.806 150 L CB 1.063 42.749 42.059 -0.621 0.000 1.214 150 L HN 0.250 nan 8.230 nan 0.000 0.426 151 K N 2.883 123.035 120.400 -0.414 0.000 2.468 151 K HA 0.872 5.192 4.320 -0.000 0.000 0.252 151 K C -1.789 174.779 176.600 -0.054 0.000 0.932 151 K CA -0.355 55.809 56.287 -0.205 0.000 0.794 151 K CB 2.450 34.817 32.500 -0.221 0.000 1.241 151 K HN 0.741 nan 8.250 nan 0.000 0.428 152 A N 1.750 124.629 122.820 0.099 0.000 2.606 152 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 152 A C -1.689 175.899 177.584 0.007 0.000 1.082 152 A CA -0.472 51.584 52.037 0.032 0.000 0.685 152 A CB 1.600 20.518 19.000 -0.135 0.000 1.284 152 A HN 0.703 nan 8.150 nan 0.000 0.408 153 A N -0.099 122.700 122.820 -0.035 0.000 2.350 153 A HA 1.011 5.331 4.320 -0.000 0.000 0.324 153 A C -0.105 177.422 177.584 -0.094 0.000 1.118 153 A CA 0.093 52.118 52.037 -0.020 0.000 0.783 153 A CB 1.223 20.239 19.000 0.026 0.000 1.236 153 A HN 2.656 nan 8.150 nan 0.000 0.457 154 A N 0.654 123.424 122.820 -0.083 0.000 2.581 154 A HA 0.825 5.145 4.320 -0.000 0.000 0.290 154 A C 0.104 177.766 177.584 0.130 0.000 1.119 154 A CA 0.115 52.146 52.037 -0.011 0.000 0.670 154 A CB 0.298 19.251 19.000 -0.079 0.000 1.280 154 A HN 2.107 nan 8.150 nan 0.000 0.425 155 S N -0.490 115.284 115.700 0.123 0.000 2.624 155 S HA 0.360 4.830 4.470 -0.000 0.000 0.263 155 S C 1.014 175.735 174.600 0.202 0.000 1.287 155 S CA 0.155 58.435 58.200 0.134 0.000 0.990 155 S CB 0.454 63.695 63.200 0.069 0.000 0.950 155 S HN 1.635 nan 8.310 nan 0.000 0.561 156 L N 0.803 122.093 121.223 0.111 0.000 2.187 156 L HA -0.041 4.299 4.340 -0.000 0.000 0.213 156 L C 1.375 178.194 176.870 -0.086 0.000 1.100 156 L CA 1.971 56.805 54.840 -0.011 0.000 0.765 156 L CB -0.946 41.094 42.059 -0.033 0.000 0.904 156 L HN 0.898 nan 8.230 nan 0.000 0.437 157 D N -1.926 118.465 120.400 -0.014 0.000 2.395 157 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 157 D C 1.370 177.676 176.300 0.009 0.000 1.146 157 D CA 0.500 54.485 54.000 -0.025 0.000 0.830 157 D CB -0.336 40.454 40.800 -0.018 0.000 0.958 157 D HN 0.313 nan 8.370 nan 0.000 0.501 158 G N 0.679 109.518 108.800 0.066 0.000 2.143 158 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 158 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 158 G C 0.060 174.976 174.900 0.027 0.000 0.991 158 G CA -0.099 45.055 45.100 0.089 0.000 0.689 158 G HN 0.280 nan 8.290 nan 0.000 0.522 159 K N 0.333 120.747 120.400 0.024 0.000 2.130 159 K HA 0.591 4.911 4.320 -0.000 0.000 0.268 159 K C 1.444 178.037 176.600 -0.013 0.000 0.983 159 K CA -0.774 55.512 56.287 -0.001 0.000 0.893 159 K CB 1.240 33.741 32.500 0.002 0.000 1.066 159 K HN 0.542 nan 8.250 nan 0.000 0.450 160 I N -1.418 119.133 120.570 -0.030 0.000 3.914 160 I HA 0.462 4.632 4.170 -0.000 0.000 0.333 160 I C 0.172 176.268 176.117 -0.034 0.000 1.449 160 I CA -0.398 60.879 61.300 -0.039 0.000 1.135 160 I CB 0.389 38.358 38.000 -0.051 0.000 1.073 160 I HN 0.392 nan 8.210 nan 0.000 0.401 161 A N 0.697 123.500 122.820 -0.028 0.000 2.481 161 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 161 A C -0.035 177.533 177.584 -0.026 0.000 0.986 161 A CA -0.135 51.879 52.037 -0.039 0.000 0.617 161 A CB -0.066 18.904 19.000 -0.050 0.000 1.364 161 A HN 0.336 nan 8.150 nan 0.000 0.452 162 T N -1.077 113.459 114.554 -0.031 0.000 2.770 162 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 162 T C 1.287 175.981 174.700 -0.009 0.000 0.981 162 T CA 0.477 62.566 62.100 -0.019 0.000 0.955 162 T CB 0.762 69.617 68.868 -0.023 0.000 1.060 162 T HN 1.983 nan 8.240 nan 0.000 0.531 163 S N -1.456 114.247 115.700 0.005 0.000 2.727 163 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 163 S C 1.290 175.897 174.600 0.013 0.000 0.963 163 S CA 0.320 58.536 58.200 0.027 0.000 0.950 163 S CB -0.831 62.401 63.200 0.053 0.000 0.779 163 S HN 0.771 nan 8.310 nan 0.000 0.532 164 T N 0.270 114.819 114.554 -0.008 0.000 3.010 164 T HA 0.478 4.827 4.350 -0.000 0.000 0.257 164 T C 1.333 176.013 174.700 -0.033 0.000 1.020 164 T CA 0.580 62.668 62.100 -0.020 0.000 0.938 164 T CB 0.064 68.917 68.868 -0.025 0.000 1.049 164 T HN 0.777 nan 8.240 nan 0.000 0.522 165 G N 1.994 110.772 108.800 -0.037 0.000 2.175 165 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 165 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 165 G C -0.034 174.820 174.900 -0.077 0.000 0.982 165 G CA 0.048 45.117 45.100 -0.051 0.000 0.641 165 G HN 0.506 nan 8.290 nan 0.000 0.527 166 D N 1.087 121.439 120.400 -0.080 0.000 2.368 166 D HA 0.403 5.043 4.640 -0.000 0.000 0.268 166 D C 1.262 177.477 176.300 -0.142 0.000 1.298 166 D CA 0.872 54.802 54.000 -0.117 0.000 0.938 166 D CB 0.781 41.523 40.800 -0.097 0.000 1.101 166 D HN 0.113 nan 8.370 nan 0.000 0.509 167 S N 3.457 119.033 115.700 -0.206 0.000 2.556 167 S HA -0.018 4.452 4.470 -0.000 0.000 0.216 167 S C 1.132 175.491 174.600 -0.402 0.000 0.970 167 S CA -0.395 57.668 58.200 -0.228 0.000 0.912 167 S CB -0.152 62.922 63.200 -0.211 0.000 0.790 167 S HN 0.492 nan 8.310 nan 0.000 0.504 168 K N 1.670 121.772 120.400 -0.497 0.000 3.562 168 K HA -0.165 4.155 4.320 -0.000 0.000 0.213 168 K C -1.246 174.986 176.600 -0.614 0.000 0.460 168 K CA 0.407 56.236 56.287 -0.763 0.000 0.887 168 K CB -1.407 30.859 32.500 -0.389 0.000 0.774 168 K HN 0.579 nan 8.250 nan 0.000 0.360 169 W N -0.275 121.020 121.300 -0.008 0.000 3.126 169 W HA -0.238 4.422 4.660 -0.000 0.000 0.450 169 W C 0.258 176.775 176.519 -0.003 0.000 1.830 169 W CA -0.649 56.691 57.345 -0.008 0.000 0.470 169 W CB -1.736 27.720 29.460 -0.007 0.000 2.862 169 W HN 0.229 nan 8.180 nan 0.000 0.440 170 I N 0.344 121.043 120.570 0.216 0.000 2.681 170 I HA -0.016 4.154 4.170 -0.000 0.000 0.247 170 I C 1.963 178.162 176.117 0.136 0.000 1.091 170 I CA 1.047 62.423 61.300 0.127 0.000 1.442 170 I CB -0.292 37.756 38.000 0.081 0.000 1.219 170 I HN 0.375 nan 8.210 nan 0.000 0.451 171 T N 0.987 115.622 114.554 0.135 0.000 2.828 171 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 171 T C 0.354 175.094 174.700 0.065 0.000 1.019 171 T CA -0.466 61.686 62.100 0.088 0.000 1.031 171 T CB 0.707 69.597 68.868 0.037 0.000 1.001 171 T HN 0.336 nan 8.240 nan 0.000 0.531 172 S N 2.599 118.312 115.700 0.020 0.000 2.693 172 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 172 S C 1.241 175.789 174.600 -0.087 0.000 1.192 172 S CA -0.734 57.455 58.200 -0.020 0.000 0.994 172 S CB 0.877 64.077 63.200 -0.001 0.000 1.012 172 S HN 0.776 nan 8.310 nan 0.000 0.550 173 E N 1.325 121.452 120.200 -0.122 0.000 2.070 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 173 E C 2.355 178.884 176.600 -0.117 0.000 1.004 173 E CA 1.688 57.992 56.400 -0.159 0.000 0.805 173 E CB -1.153 28.457 29.700 -0.150 0.000 0.744 173 E HN 0.830 nan 8.360 nan 0.000 0.451 174 A N 1.538 124.312 122.820 -0.076 0.000 1.978 174 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 174 A C 2.418 179.966 177.584 -0.061 0.000 1.170 174 A CA 2.157 54.163 52.037 -0.051 0.000 0.636 174 A CB -0.499 18.490 19.000 -0.018 0.000 0.810 174 A HN 0.291 nan 8.150 nan 0.000 0.448 175 A N -0.817 121.947 122.820 -0.093 0.000 1.930 175 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 175 A C 2.148 179.523 177.584 -0.348 0.000 1.176 175 A CA 1.542 53.452 52.037 -0.212 0.000 0.632 175 A CB -0.319 18.553 19.000 -0.214 0.000 0.819 175 A HN 0.393 nan 8.150 nan 0.000 0.445 176 R N -0.226 120.135 120.500 -0.230 0.000 2.081 176 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 176 R C 2.366 178.593 176.300 -0.122 0.000 1.131 176 R CA 1.569 57.560 56.100 -0.182 0.000 0.960 176 R CB -0.383 29.826 30.300 -0.152 0.000 0.856 176 R HN 0.507 nan 8.270 nan 0.000 0.436 177 Q N -0.023 119.714 119.800 -0.104 0.000 2.124 177 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 177 Q C 1.690 177.660 176.000 -0.050 0.000 0.977 177 Q CA 1.799 57.560 55.803 -0.070 0.000 0.850 177 Q CB -0.332 28.367 28.738 -0.066 0.000 0.901 177 Q HN 0.436 nan 8.270 nan 0.000 0.429 178 D N 0.013 120.393 120.400 -0.034 0.000 2.144 178 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 178 D C 1.721 178.078 176.300 0.095 0.000 0.978 178 D CA 1.240 55.261 54.000 0.036 0.000 0.833 178 D CB 0.088 40.975 40.800 0.146 0.000 0.961 178 D HN 0.217 nan 8.370 nan 0.000 0.470 179 A N -0.012 122.856 122.820 0.079 0.000 1.969 179 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 179 A C 2.147 179.855 177.584 0.205 0.000 1.169 179 A CA 0.978 53.177 52.037 0.269 0.000 0.635 179 A CB -0.480 18.554 19.000 0.057 0.000 0.810 179 A HN 0.237 nan 8.150 nan 0.000 0.445 180 Q N -0.109 119.715 119.800 0.040 0.000 2.181 180 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 180 Q C 2.292 178.230 176.000 -0.105 0.000 0.980 180 Q CA 1.818 57.612 55.803 -0.016 0.000 0.862 180 Q CB -0.427 28.290 28.738 -0.035 0.000 0.905 180 Q HN 1.026 nan 8.270 nan 0.000 0.429 181 Q N -0.654 119.036 119.800 -0.184 0.000 2.197 181 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 181 Q C 1.323 177.077 176.000 -0.410 0.000 0.984 181 Q CA 1.801 57.411 55.803 -0.320 0.000 0.869 181 Q CB -0.548 27.925 28.738 -0.442 0.000 0.906 181 Q HN 0.447 nan 8.270 nan 0.000 0.426 182 Y N 0.710 120.870 120.300 -0.234 0.000 2.314 182 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 182 Y C 2.204 177.883 175.900 -0.368 0.000 1.129 182 Y CA 0.760 58.644 58.100 -0.359 0.000 1.201 182 Y CB 0.073 38.019 38.460 -0.857 0.000 0.999 182 Y HN 0.032 nan 8.280 nan 0.000 0.541 183 R N 0.216 120.551 120.500 -0.275 0.000 2.293 183 R HA -0.153 4.187 4.340 -0.000 0.000 0.219 183 R C 1.742 178.013 176.300 -0.047 0.000 1.091 183 R CA 1.152 57.188 56.100 -0.106 0.000 1.004 183 R CB -0.095 30.189 30.300 -0.026 0.000 0.865 183 R HN 0.152 nan 8.270 nan 0.000 0.469 184 K N 0.165 120.514 120.400 -0.085 0.000 2.334 184 K HA -0.007 4.313 4.320 -0.000 0.000 0.195 184 K C 1.347 177.885 176.600 -0.103 0.000 1.045 184 K CA 0.972 57.205 56.287 -0.089 0.000 1.004 184 K CB 0.556 32.986 32.500 -0.116 0.000 0.837 184 K HN 0.099 nan 8.250 nan 0.000 0.510 185 T N -1.603 112.880 114.554 -0.118 0.000 3.092 185 T HA 0.228 4.578 4.350 -0.000 0.000 0.258 185 T C 0.062 174.534 174.700 -0.381 0.000 1.031 185 T CA -0.497 61.467 62.100 -0.226 0.000 0.925 185 T CB -0.255 68.452 68.868 -0.268 0.000 1.036 185 T HN -0.000 nan 8.240 nan 0.000 0.544 186 H N 1.093 120.144 119.070 -0.032 0.000 2.572 186 H HA 0.359 4.915 4.556 -0.000 0.000 0.359 186 H C 0.326 175.644 175.328 -0.016 0.000 1.134 186 H CA -0.607 55.450 56.048 0.014 0.000 1.187 186 H CB 2.062 31.877 29.762 0.088 0.000 1.597 186 H HN 0.206 nan 8.280 nan 0.000 0.524 187 Q N 0.929 120.770 119.800 0.069 0.000 2.435 187 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 187 Q C 0.141 176.126 176.000 -0.024 0.000 0.956 187 Q CA 0.412 56.208 55.803 -0.011 0.000 0.917 187 Q CB 0.461 29.168 28.738 -0.052 0.000 0.997 187 Q HN 0.524 nan 8.270 nan 0.000 0.497 188 S N -0.563 115.163 115.700 0.043 0.000 2.607 188 S HA 0.674 5.144 4.470 -0.000 0.000 0.273 188 S C -0.894 173.751 174.600 0.074 0.000 1.148 188 S CA -0.985 57.210 58.200 -0.008 0.000 0.833 188 S CB 1.585 64.747 63.200 -0.064 0.000 1.130 188 S HN 0.128 nan 8.310 nan 0.000 0.470 189 I N 1.470 122.068 120.570 0.047 0.000 2.498 189 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 189 I C -1.189 174.950 176.117 0.037 0.000 1.032 189 I CA -0.725 60.630 61.300 0.091 0.000 1.073 189 I CB 1.912 39.984 38.000 0.121 0.000 1.251 189 I HN 0.663 nan 8.210 nan 0.000 0.426 190 L N 8.090 129.311 121.223 -0.003 0.000 2.381 190 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 190 L C -1.211 175.634 176.870 -0.042 0.000 0.997 190 L CA -0.573 54.269 54.840 0.002 0.000 0.818 190 L CB 2.040 44.116 42.059 0.028 0.000 1.310 190 L HN 0.520 nan 8.230 nan 0.000 0.416 191 V N 0.621 120.531 119.914 -0.006 0.000 3.178 191 V HA 0.843 4.963 4.120 -0.000 0.000 0.302 191 V C -0.079 176.014 176.094 -0.002 0.000 1.262 191 V CA -0.294 61.982 62.300 -0.039 0.000 1.030 191 V CB 1.129 32.932 31.823 -0.033 0.000 1.074 191 V HN 0.832 nan 8.190 nan 0.000 0.438 192 G N 0.010 108.793 108.800 -0.027 0.000 2.504 192 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 192 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 192 G C 1.019 175.923 174.900 0.006 0.000 1.182 192 G CA -0.078 45.020 45.100 -0.002 0.000 0.894 192 G HN 1.940 nan 8.290 nan 0.000 0.521 193 V N -0.378 119.548 119.914 0.020 0.000 2.568 193 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 193 V C 2.640 178.735 176.094 0.002 0.000 1.072 193 V CA 2.147 64.459 62.300 0.019 0.000 1.084 193 V CB -1.399 30.437 31.823 0.022 0.000 0.676 193 V HN 0.777 nan 8.190 nan 0.000 0.469 194 G N 0.399 109.193 108.800 -0.009 0.000 2.469 194 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 194 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 194 G C 1.557 176.444 174.900 -0.022 0.000 1.150 194 G CA 1.771 46.859 45.100 -0.020 0.000 0.763 194 G HN 0.518 nan 8.290 nan 0.000 0.561 195 T N 0.367 114.906 114.554 -0.025 0.000 2.857 195 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 195 T C 2.542 177.239 174.700 -0.006 0.000 1.048 195 T CA 0.911 62.996 62.100 -0.023 0.000 1.139 195 T CB -0.103 68.745 68.868 -0.034 0.000 0.874 195 T HN 0.072 nan 8.240 nan 0.000 0.455 196 V N 2.844 122.760 119.914 0.003 0.000 2.261 196 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 196 V C 2.567 178.666 176.094 0.009 0.000 1.047 196 V CA 1.984 64.292 62.300 0.013 0.000 1.015 196 V CB -0.562 31.273 31.823 0.021 0.000 0.642 196 V HN 0.634 nan 8.190 nan 0.000 0.446 197 K N 1.077 121.478 120.400 0.002 0.000 2.283 197 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 197 K C 1.923 178.519 176.600 -0.007 0.000 1.048 197 K CA 1.558 57.845 56.287 -0.001 0.000 0.948 197 K CB -0.322 32.176 32.500 -0.004 0.000 0.742 197 K HN 0.381 nan 8.250 nan 0.000 0.458 198 A N 1.350 124.163 122.820 -0.013 0.000 2.081 198 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 198 A C 0.818 178.390 177.584 -0.019 0.000 1.158 198 A CA 1.008 53.031 52.037 -0.023 0.000 0.724 198 A CB 0.211 19.191 19.000 -0.034 0.000 0.826 198 A HN 0.304 nan 8.150 nan 0.000 0.463 199 D N -1.911 118.487 120.400 -0.003 0.000 2.514 199 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 199 D C 0.200 176.517 176.300 0.030 0.000 1.159 199 D CA 0.222 54.231 54.000 0.015 0.000 0.823 199 D CB -0.286 40.530 40.800 0.028 0.000 1.097 199 D HN 0.308 nan 8.370 nan 0.000 0.519 200 N N 1.702 120.416 118.700 0.023 0.000 2.702 200 N HA -0.130 4.610 4.740 -0.000 0.000 0.255 200 N C -2.422 173.111 175.510 0.039 0.000 0.983 200 N CA 0.319 53.387 53.050 0.029 0.000 0.768 200 N CB -0.495 38.008 38.487 0.027 0.000 0.918 200 N HN 0.159 nan 8.380 nan 0.000 0.540 201 P HA 0.056 nan 4.420 nan 0.000 0.272 201 P C 0.367 177.694 177.300 0.045 0.000 1.240 201 P CA -0.202 62.927 63.100 0.049 0.000 0.791 201 P CB 1.321 33.050 31.700 0.050 0.000 0.978 202 S N 0.632 116.359 115.700 0.046 0.000 2.456 202 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 202 S C 1.318 175.943 174.600 0.041 0.000 1.035 202 S CA 0.085 58.310 58.200 0.041 0.000 0.940 202 S CB -0.940 62.282 63.200 0.036 0.000 0.799 202 S HN 0.464 nan 8.310 nan 0.000 0.508 203 L N 1.859 123.111 121.223 0.048 0.000 4.001 203 L HA -0.165 4.175 4.340 -0.000 0.000 0.413 203 L C 0.179 177.076 176.870 0.045 0.000 1.185 203 L CA 0.402 55.275 54.840 0.055 0.000 0.963 203 L CB -2.944 39.146 42.059 0.051 0.000 1.976 203 L HN 0.518 nan 8.230 nan 0.000 0.939 204 T N -3.911 110.663 114.554 0.035 0.000 2.922 204 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 204 T C 0.348 175.057 174.700 0.015 0.000 1.005 204 T CA -0.570 61.542 62.100 0.021 0.000 1.061 204 T CB 2.176 71.054 68.868 0.015 0.000 1.007 204 T HN 0.244 nan 8.240 nan 0.000 0.502 205 C N 3.300 122.601 119.300 0.002 0.000 2.262 205 C HA 0.347 4.807 4.460 -0.000 0.000 0.413 205 C C 1.289 176.268 174.990 -0.018 0.000 1.019 205 C CA -0.771 58.239 59.018 -0.012 0.000 1.320 205 C CB -2.193 25.532 27.740 -0.024 0.000 1.657 205 C HN 0.861 nan 8.230 nan 0.000 0.510 206 R N 4.073 124.564 120.500 -0.015 0.000 4.263 206 R HA 0.302 4.642 4.340 -0.000 0.000 0.248 206 R C 0.125 176.407 176.300 -0.029 0.000 1.796 206 R CA 0.092 56.180 56.100 -0.019 0.000 1.518 206 R CB -0.044 30.248 30.300 -0.014 0.000 1.342 206 R HN 0.666 nan 8.270 nan 0.000 0.706 207 L N -0.412 120.789 121.223 -0.036 0.000 2.464 207 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 207 L C -1.578 175.269 176.870 -0.039 0.000 1.062 207 L CA -2.365 52.449 54.840 -0.044 0.000 0.935 207 L CB 0.452 42.477 42.059 -0.058 0.000 1.603 207 L HN 0.039 nan 8.230 nan 0.000 0.528 208 P HA -0.067 nan 4.420 nan 0.000 0.282 208 P C -0.975 176.305 177.300 -0.034 0.000 1.273 208 P CA -0.306 62.772 63.100 -0.036 0.000 0.809 208 P CB -0.008 31.669 31.700 -0.039 0.000 1.246 209 N N 0.648 119.330 118.700 -0.031 0.000 2.292 209 N HA -0.084 4.656 4.740 -0.000 0.000 0.284 209 N C 0.795 176.285 175.510 -0.033 0.000 1.387 209 N CA 0.365 53.398 53.050 -0.028 0.000 0.961 209 N CB -0.017 38.456 38.487 -0.025 0.000 1.356 209 N HN 0.207 nan 8.380 nan 0.000 0.491 210 V N 0.829 120.724 119.914 -0.031 0.000 2.591 210 V HA -0.100 4.020 4.120 -0.000 0.000 0.249 210 V C 1.545 177.618 176.094 -0.034 0.000 1.053 210 V CA 1.449 63.727 62.300 -0.037 0.000 1.068 210 V CB -1.754 30.048 31.823 -0.034 0.000 0.689 210 V HN 0.884 nan 8.190 nan 0.000 0.462 211 T N -2.820 111.719 114.554 -0.025 0.000 4.242 211 T HA -0.263 4.087 4.350 -0.000 0.000 0.327 211 T C 0.095 174.781 174.700 -0.023 0.000 0.837 211 T CA 1.533 63.622 62.100 -0.019 0.000 1.949 211 T CB -1.800 67.058 68.868 -0.017 0.000 1.943 211 T HN 0.904 nan 8.240 nan 0.000 0.863 212 K N 0.139 120.522 120.400 -0.029 0.000 2.581 212 K HA 0.157 4.477 4.320 -0.000 0.000 0.298 212 K C -1.304 175.274 176.600 -0.036 0.000 1.171 212 K CA -0.339 55.927 56.287 -0.035 0.000 1.106 212 K CB 1.271 33.736 32.500 -0.057 0.000 1.413 212 K HN 0.343 nan 8.250 nan 0.000 0.436 213 Q N 3.929 123.712 119.800 -0.027 0.000 2.261 213 Q HA 0.431 4.771 4.340 -0.000 0.000 0.252 213 Q C -2.013 173.962 176.000 -0.043 0.000 0.915 213 Q CA -1.612 54.174 55.803 -0.027 0.000 0.915 213 Q CB 1.198 29.928 28.738 -0.014 0.000 1.204 213 Q HN 0.370 nan 8.270 nan 0.000 0.421 214 P HA 0.117 nan 4.420 nan 0.000 0.274 214 P C -0.373 176.860 177.300 -0.112 0.000 1.237 214 P CA -0.382 62.678 63.100 -0.066 0.000 0.793 214 P CB 0.806 32.491 31.700 -0.025 0.000 0.977 215 V N 3.331 123.119 119.914 -0.210 0.000 2.572 215 V HA 0.071 4.191 4.120 -0.000 0.000 0.291 215 V C 1.273 177.207 176.094 -0.266 0.000 1.039 215 V CA 0.157 62.223 62.300 -0.390 0.000 1.055 215 V CB -0.515 30.818 31.823 -0.817 0.000 0.969 215 V HN 0.451 nan 8.190 nan 0.000 0.482 216 R N 3.597 123.976 120.500 -0.201 0.000 2.207 216 R HA 0.522 4.862 4.340 -0.000 0.000 0.334 216 R C -1.020 175.268 176.300 -0.020 0.000 1.013 216 R CA -0.402 55.659 56.100 -0.065 0.000 0.858 216 R CB 1.391 31.689 30.300 -0.003 0.000 1.094 216 R HN 0.546 nan 8.270 nan 0.000 0.457 217 V N 6.144 126.082 119.914 0.041 0.000 2.398 217 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 217 V C 0.092 176.297 176.094 0.184 0.000 1.026 217 V CA -0.552 61.856 62.300 0.181 0.000 0.868 217 V CB 1.576 33.523 31.823 0.207 0.000 0.982 217 V HN 0.631 nan 8.190 nan 0.000 0.443 218 I N 5.442 126.161 120.570 0.250 0.000 2.509 218 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 218 I C -0.649 175.610 176.117 0.237 0.000 1.020 218 I CA -0.581 60.832 61.300 0.188 0.000 1.088 218 I CB 2.119 40.203 38.000 0.140 0.000 1.267 218 I HN 0.336 nan 8.210 nan 0.000 0.430 219 L N 5.308 126.624 121.223 0.155 0.000 2.255 219 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 219 L C -0.696 176.236 176.870 0.104 0.000 1.046 219 L CA -0.141 54.783 54.840 0.140 0.000 0.816 219 L CB 0.605 42.701 42.059 0.062 0.000 1.197 219 L HN 0.523 nan 8.230 nan 0.000 0.427 220 D N 1.934 122.409 120.400 0.124 0.000 2.404 220 D HA 0.162 4.802 4.640 -0.000 0.000 0.267 220 D C 1.021 177.364 176.300 0.072 0.000 1.194 220 D CA -0.284 53.765 54.000 0.082 0.000 0.910 220 D CB 1.399 42.247 40.800 0.080 0.000 1.090 220 D HN 0.413 nan 8.370 nan 0.000 0.511 221 T N 1.066 115.650 114.554 0.050 0.000 2.597 221 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 221 T C 1.671 176.392 174.700 0.035 0.000 1.053 221 T CA 1.274 63.398 62.100 0.040 0.000 1.165 221 T CB 0.169 69.049 68.868 0.020 0.000 0.863 221 T HN 0.276 nan 8.240 nan 0.000 0.427 222 V N 0.821 120.749 119.914 0.024 0.000 3.621 222 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 222 V C 0.578 176.681 176.094 0.014 0.000 1.346 222 V CA 0.026 62.336 62.300 0.016 0.000 1.104 222 V CB -0.330 31.498 31.823 0.008 0.000 0.913 222 V HN 0.483 nan 8.190 nan 0.000 0.432 223 L N 1.711 122.948 121.223 0.022 0.000 3.512 223 L HA -0.195 4.145 4.340 -0.000 0.000 0.446 223 L C 1.405 178.276 176.870 0.003 0.000 1.290 223 L CA 0.997 55.846 54.840 0.015 0.000 0.871 223 L CB -1.628 40.434 42.059 0.006 0.000 1.767 223 L HN 0.503 nan 8.230 nan 0.000 0.855 224 S N -1.543 114.160 115.700 0.006 0.000 2.634 224 S HA 0.257 4.727 4.470 -0.000 0.000 0.221 224 S C 0.961 175.560 174.600 -0.002 0.000 0.952 224 S CA -0.346 57.853 58.200 -0.001 0.000 0.930 224 S CB 0.121 63.321 63.200 -0.000 0.000 0.780 224 S HN 0.412 nan 8.310 nan 0.000 0.498 225 I N 3.539 124.110 120.570 0.002 0.000 2.683 225 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 225 I C -2.554 173.557 176.117 -0.010 0.000 1.175 225 I CA -1.894 59.408 61.300 0.003 0.000 1.429 225 I CB 0.693 38.700 38.000 0.013 0.000 1.371 225 I HN 0.072 nan 8.210 nan 0.000 0.569 226 P HA 0.119 nan 4.420 nan 0.000 0.271 226 P C -0.148 177.142 177.300 -0.018 0.000 1.220 226 P CA 0.015 63.109 63.100 -0.009 0.000 0.768 226 P CB 0.373 32.074 31.700 0.000 0.000 0.848 227 E N 1.521 121.702 120.200 -0.032 0.000 2.485 227 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 227 E C 0.315 176.911 176.600 -0.006 0.000 1.098 227 E CA 0.409 56.776 56.400 -0.054 0.000 0.878 227 E CB 0.043 29.684 29.700 -0.099 0.000 0.939 227 E HN 0.554 nan 8.360 nan 0.000 0.503 228 D N -0.159 120.249 120.400 0.014 0.000 2.454 228 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 228 D C 0.786 177.109 176.300 0.038 0.000 1.088 228 D CA -0.119 53.903 54.000 0.036 0.000 0.855 228 D CB 0.006 40.825 40.800 0.031 0.000 1.025 228 D HN -0.006 nan 8.370 nan 0.000 0.502 229 A N 1.771 124.608 122.820 0.029 0.000 2.561 229 A HA -0.026 4.294 4.320 -0.000 0.000 0.234 229 A C 1.387 178.997 177.584 0.044 0.000 1.055 229 A CA -0.076 51.980 52.037 0.032 0.000 0.756 229 A CB 0.433 19.449 19.000 0.026 0.000 0.986 229 A HN 0.017 nan 8.150 nan 0.000 0.505 230 K N 1.233 121.659 120.400 0.044 0.000 2.089 230 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 230 K C 1.812 178.445 176.600 0.056 0.000 1.048 230 K CA 1.876 58.192 56.287 0.049 0.000 0.926 230 K CB -0.742 31.784 32.500 0.044 0.000 0.714 230 K HN 0.824 nan 8.250 nan 0.000 0.448 231 V N -0.697 119.249 119.914 0.054 0.000 2.515 231 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 231 V C 2.043 178.182 176.094 0.075 0.000 1.058 231 V CA 1.298 63.635 62.300 0.062 0.000 1.064 231 V CB -0.533 31.326 31.823 0.060 0.000 0.675 231 V HN 0.117 nan 8.190 nan 0.000 0.461 232 I N 0.372 120.982 120.570 0.067 0.000 2.162 232 I HA -0.055 4.115 4.170 -0.000 0.000 0.238 232 I C 2.227 178.420 176.117 0.128 0.000 1.076 232 I CA 1.199 62.541 61.300 0.071 0.000 1.353 232 I CB -1.119 36.895 38.000 0.023 0.000 1.063 232 I HN 0.460 nan 8.210 nan 0.000 0.408 233 C N 0.943 120.315 119.300 0.121 0.000 1.442 233 C HA 0.051 4.511 4.460 -0.000 0.000 0.246 233 C C 1.938 176.987 174.990 0.099 0.000 3.054 233 C CA 0.300 59.400 59.018 0.138 0.000 1.811 233 C CB -0.040 27.769 27.740 0.116 0.000 2.161 233 C HN 0.773 nan 8.230 nan 0.000 0.294 234 D N -0.795 119.651 120.400 0.076 0.000 3.043 234 D HA -0.286 4.354 4.640 -0.000 0.000 0.215 234 D C 0.625 176.958 176.300 0.054 0.000 1.165 234 D CA 1.769 55.803 54.000 0.057 0.000 0.953 234 D CB -1.613 39.217 40.800 0.049 0.000 1.115 234 D HN 0.614 nan 8.370 nan 0.000 0.392 235 Q N -0.708 119.132 119.800 0.067 0.000 2.301 235 Q HA -0.211 4.129 4.340 -0.000 0.000 0.332 235 Q C 1.135 177.165 176.000 0.049 0.000 1.214 235 Q CA 1.241 57.081 55.803 0.063 0.000 1.008 235 Q CB -1.023 27.746 28.738 0.050 0.000 1.272 235 Q HN 0.659 nan 8.270 nan 0.000 0.466 236 I N -2.371 118.226 120.570 0.045 0.000 2.927 236 I HA 0.151 4.321 4.170 -0.000 0.000 0.268 236 I C 1.012 177.147 176.117 0.030 0.000 1.153 236 I CA 1.000 62.320 61.300 0.033 0.000 1.459 236 I CB -0.289 37.727 38.000 0.028 0.000 1.149 236 I HN 0.165 nan 8.210 nan 0.000 0.443 237 A N 0.877 123.718 122.820 0.035 0.000 2.539 237 A HA 0.721 5.041 4.320 -0.000 0.000 0.296 237 A C -2.667 174.939 177.584 0.037 0.000 1.073 237 A CA -1.143 50.907 52.037 0.022 0.000 0.700 237 A CB 0.848 19.849 19.000 0.001 0.000 1.296 237 A HN -0.125 nan 8.150 nan 0.000 0.405 238 P HA 0.298 nan 4.420 nan 0.000 0.266 238 P C -0.539 176.776 177.300 0.025 0.000 1.195 238 P CA 0.542 63.687 63.100 0.075 0.000 0.768 238 P CB 0.624 32.355 31.700 0.051 0.000 0.838 239 T N 3.280 117.947 114.554 0.188 0.000 2.906 239 T HA 0.333 4.683 4.350 -0.000 0.000 0.302 239 T C -1.235 173.752 174.700 0.477 0.000 1.002 239 T CA -0.325 61.894 62.100 0.198 0.000 0.988 239 T CB 0.204 69.163 68.868 0.153 0.000 0.972 239 T HN 0.217 nan 8.240 nan 0.000 0.447 240 W N 4.136 125.519 121.300 0.139 0.000 2.478 240 W HA 0.624 5.284 4.660 -0.000 0.000 0.318 240 W C -0.573 176.041 176.519 0.158 0.000 1.062 240 W CA -1.663 55.784 57.345 0.169 0.000 1.210 240 W CB 0.438 30.028 29.460 0.217 0.000 1.325 240 W HN 0.336 nan 8.180 nan 0.000 0.496 241 I N 3.731 124.496 120.570 0.326 0.000 2.404 241 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 241 I C -0.778 175.443 176.117 0.174 0.000 0.992 241 I CA -1.451 59.999 61.300 0.249 0.000 1.149 241 I CB 0.708 38.797 38.000 0.149 0.000 1.315 241 I HN 0.089 nan 8.210 nan 0.000 0.446 242 F N 3.522 123.589 119.950 0.195 0.000 2.443 242 F HA 0.646 5.173 4.527 -0.000 0.000 0.335 242 F C 0.743 176.607 175.800 0.107 0.000 1.104 242 F CA -0.087 58.013 58.000 0.167 0.000 1.013 242 F CB 2.033 41.097 39.000 0.107 0.000 1.136 242 F HN 0.409 nan 8.300 nan 0.000 0.470 243 T N -0.341 114.355 114.554 0.237 0.000 2.681 243 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 243 T C -0.227 174.542 174.700 0.117 0.000 1.157 243 T CA -0.847 61.337 62.100 0.140 0.000 1.025 243 T CB 1.838 70.755 68.868 0.082 0.000 1.441 243 T HN 0.622 nan 8.240 nan 0.000 0.504 244 T N -1.823 112.775 114.554 0.073 0.000 2.804 244 T HA 0.714 5.064 4.350 -0.000 0.000 0.272 244 T C 1.312 176.033 174.700 0.035 0.000 0.986 244 T CA -0.115 62.018 62.100 0.055 0.000 0.999 244 T CB 0.788 69.680 68.868 0.040 0.000 1.307 244 T HN 0.650 nan 8.240 nan 0.000 0.586 245 A N -0.222 122.613 122.820 0.025 0.000 2.239 245 A HA 0.118 4.438 4.320 -0.000 0.000 0.209 245 A C 2.142 179.731 177.584 0.009 0.000 1.171 245 A CA 0.109 52.155 52.037 0.014 0.000 0.768 245 A CB -0.665 18.342 19.000 0.011 0.000 0.790 245 A HN 0.624 nan 8.150 nan 0.000 0.478 246 R N 0.156 120.663 120.500 0.011 0.000 2.276 246 R HA 0.139 4.479 4.340 -0.000 0.000 0.203 246 R C 0.985 177.287 176.300 0.004 0.000 1.017 246 R CA 0.710 56.814 56.100 0.007 0.000 1.010 246 R CB -0.895 29.410 30.300 0.008 0.000 0.900 246 R HN 0.464 nan 8.270 nan 0.000 0.469 247 A N 2.304 125.128 122.820 0.006 0.000 2.498 247 A HA -0.007 4.313 4.320 -0.000 0.000 0.239 247 A C -0.206 177.373 177.584 -0.007 0.000 1.068 247 A CA -0.335 51.702 52.037 0.000 0.000 0.766 247 A CB 0.074 19.075 19.000 0.002 0.000 1.003 247 A HN 0.188 nan 8.150 nan 0.000 0.497 248 D N 1.273 121.666 120.400 -0.012 0.000 2.351 248 D HA 0.120 4.760 4.640 -0.000 0.000 0.251 248 D C 0.990 177.278 176.300 -0.020 0.000 1.137 248 D CA -0.136 53.855 54.000 -0.015 0.000 0.879 248 D CB 0.693 41.483 40.800 -0.017 0.000 1.181 248 D HN 0.466 nan 8.370 nan 0.000 0.448 249 E N 2.497 122.687 120.200 -0.017 0.000 2.085 249 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 249 E C 1.348 177.934 176.600 -0.023 0.000 0.994 249 E CA 1.070 57.458 56.400 -0.020 0.000 0.801 249 E CB 0.160 29.850 29.700 -0.016 0.000 0.743 249 E HN 0.632 nan 8.360 nan 0.000 0.453 250 E N 0.471 120.659 120.200 -0.019 0.000 2.152 250 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 250 E C 2.003 178.584 176.600 -0.032 0.000 0.983 250 E CA 0.550 56.939 56.400 -0.018 0.000 0.818 250 E CB -0.101 29.593 29.700 -0.010 0.000 0.758 250 E HN 0.193 nan 8.360 nan 0.000 0.467 251 K N 1.252 121.627 120.400 -0.041 0.000 2.025 251 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 251 K C 2.197 178.749 176.600 -0.079 0.000 1.049 251 K CA 1.138 57.385 56.287 -0.066 0.000 0.933 251 K CB 0.054 32.522 32.500 -0.054 0.000 0.714 251 K HN -0.122 nan 8.250 nan 0.000 0.438 252 K N 0.838 121.204 120.400 -0.057 0.000 2.103 252 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 252 K C 1.943 178.507 176.600 -0.061 0.000 1.048 252 K CA 1.526 57.777 56.287 -0.060 0.000 0.930 252 K CB 0.082 32.553 32.500 -0.049 0.000 0.716 252 K HN 0.045 nan 8.250 nan 0.000 0.444 253 K N 0.108 120.481 120.400 -0.044 0.000 2.031 253 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 253 K C 2.313 178.911 176.600 -0.002 0.000 1.049 253 K CA 0.804 57.078 56.287 -0.023 0.000 0.939 253 K CB -0.042 32.452 32.500 -0.009 0.000 0.717 253 K HN 0.084 nan 8.250 nan 0.000 0.438 254 R N 0.877 121.364 120.500 -0.022 0.000 2.132 254 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 254 R C 2.339 178.549 176.300 -0.149 0.000 1.125 254 R CA 1.841 57.926 56.100 -0.025 0.000 0.914 254 R CB -0.650 29.578 30.300 -0.119 0.000 0.845 254 R HN 0.159 nan 8.270 nan 0.000 0.431 255 L N -0.031 120.999 121.223 -0.321 0.000 2.189 255 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 255 L C 2.638 179.472 176.870 -0.060 0.000 1.097 255 L CA 1.181 55.799 54.840 -0.370 0.000 0.764 255 L CB -0.435 41.480 42.059 -0.240 0.000 0.900 255 L HN 0.281 nan 8.230 nan 0.000 0.436 256 S N -0.260 115.435 115.700 -0.009 0.000 2.402 256 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 256 S C 2.040 176.708 174.600 0.113 0.000 1.021 256 S CA 1.019 59.233 58.200 0.024 0.000 0.974 256 S CB -0.026 63.157 63.200 -0.028 0.000 0.800 256 S HN 0.455 nan 8.310 nan 0.000 0.484 257 A N -0.186 122.763 122.820 0.216 0.000 2.168 257 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 257 A C 1.147 178.911 177.584 0.301 0.000 1.152 257 A CA 0.584 52.763 52.037 0.237 0.000 0.716 257 A CB -0.546 18.596 19.000 0.237 0.000 0.794 257 A HN 0.578 nan 8.150 nan 0.000 0.465 258 F N -0.835 119.120 119.950 0.008 0.000 2.732 258 F HA 0.371 4.898 4.527 -0.000 0.000 0.303 258 F C 1.828 177.646 175.800 0.030 0.000 1.110 258 F CA -0.096 57.916 58.000 0.019 0.000 1.355 258 F CB -0.277 38.737 39.000 0.024 0.000 1.081 258 F HN 0.324 nan 8.300 nan 0.000 0.565 259 G N -0.133 108.788 108.800 0.203 0.000 2.175 259 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 259 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 259 G C 0.078 175.064 174.900 0.144 0.000 0.982 259 G CA 0.027 45.211 45.100 0.140 0.000 0.641 259 G HN 0.110 nan 8.290 nan 0.000 0.527 260 V N 2.251 122.248 119.914 0.138 0.000 2.470 260 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 260 V C 0.512 176.627 176.094 0.035 0.000 1.040 260 V CA -0.519 61.855 62.300 0.123 0.000 1.008 260 V CB 1.106 32.974 31.823 0.076 0.000 0.990 260 V HN 0.364 nan 8.190 nan 0.000 0.477 261 N N 5.669 124.394 118.700 0.042 0.000 2.406 261 N HA 0.395 5.135 4.740 -0.000 0.000 0.251 261 N C -0.621 174.745 175.510 -0.240 0.000 1.069 261 N CA -0.117 52.780 53.050 -0.256 0.000 0.947 261 N CB 1.491 39.631 38.487 -0.579 0.000 1.111 261 N HN 0.549 nan 8.380 nan 0.000 0.497 262 I N 3.211 123.557 120.570 -0.373 0.000 2.354 262 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 262 I C -0.618 175.196 176.117 -0.506 0.000 0.989 262 I CA -0.627 60.514 61.300 -0.264 0.000 1.188 262 I CB 0.724 38.633 38.000 -0.152 0.000 1.342 262 I HN 0.204 nan 8.210 nan 0.000 0.457 263 F N 3.296 123.035 119.950 -0.353 0.000 2.444 263 F HA 0.385 4.912 4.527 -0.000 0.000 0.342 263 F C 0.441 176.149 175.800 -0.154 0.000 1.121 263 F CA -0.605 57.190 58.000 -0.342 0.000 0.997 263 F CB 1.879 40.476 39.000 -0.672 0.000 1.130 263 F HN 0.242 nan 8.300 nan 0.000 0.454 264 T N 5.141 119.733 114.554 0.063 0.000 2.749 264 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 264 T C -0.198 174.568 174.700 0.111 0.000 0.970 264 T CA -0.506 61.637 62.100 0.072 0.000 0.980 264 T CB 0.495 69.373 68.868 0.015 0.000 0.924 264 T HN 0.306 nan 8.240 nan 0.000 0.456 265 L N 3.252 124.552 121.223 0.129 0.000 2.289 265 L HA 0.381 4.721 4.340 -0.000 0.000 0.285 265 L C 0.855 177.766 176.870 0.069 0.000 1.049 265 L CA -0.743 54.167 54.840 0.116 0.000 0.804 265 L CB 1.039 43.182 42.059 0.139 0.000 1.195 265 L HN 0.526 nan 8.230 nan 0.000 0.428 266 E N 2.886 123.118 120.200 0.054 0.000 2.354 266 E HA 0.122 4.472 4.350 -0.000 0.000 0.260 266 E C -0.054 176.562 176.600 0.026 0.000 1.405 266 E CA -0.064 56.356 56.400 0.034 0.000 1.728 266 E CB -0.068 29.649 29.700 0.028 0.000 1.471 266 E HN 0.666 nan 8.360 nan 0.000 0.441 267 T N -2.690 111.881 114.554 0.027 0.000 2.887 267 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 267 T C 0.999 175.707 174.700 0.014 0.000 1.087 267 T CA -0.864 61.246 62.100 0.016 0.000 1.009 267 T CB 1.822 70.697 68.868 0.012 0.000 1.203 267 T HN -0.132 nan 8.240 nan 0.000 0.518 268 E N 0.729 120.932 120.200 0.006 0.000 2.158 268 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 268 E C 0.411 177.013 176.600 0.003 0.000 0.982 268 E CA 0.682 57.085 56.400 0.004 0.000 0.823 268 E CB -0.033 29.667 29.700 -0.001 0.000 0.766 268 E HN 0.582 nan 8.360 nan 0.000 0.468 269 R N 0.177 120.675 120.500 -0.003 0.000 2.807 269 R HA 0.545 4.885 4.340 -0.000 0.000 0.276 269 R C -0.156 176.138 176.300 -0.010 0.000 0.979 269 R CA -0.744 55.351 56.100 -0.009 0.000 0.928 269 R CB 1.920 32.207 30.300 -0.022 0.000 1.191 269 R HN -0.080 nan 8.270 nan 0.000 0.471 270 I N 2.462 123.025 120.570 -0.012 0.000 2.598 270 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 270 I C 0.084 176.157 176.117 -0.073 0.000 1.140 270 I CA 0.505 61.793 61.300 -0.021 0.000 1.420 270 I CB 0.564 38.556 38.000 -0.013 0.000 1.387 270 I HN 0.355 nan 8.210 nan 0.000 0.553 271 Q N 5.842 125.593 119.800 -0.081 0.000 2.368 271 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 271 Q C 0.821 176.710 176.000 -0.186 0.000 0.980 271 Q CA -0.722 55.011 55.803 -0.116 0.000 0.887 271 Q CB 1.839 30.533 28.738 -0.073 0.000 1.221 271 Q HN 0.567 nan 8.270 nan 0.000 0.458 272 I N 3.852 124.254 120.570 -0.280 0.000 2.181 272 I HA -0.249 3.921 4.170 -0.000 0.000 0.247 272 I C -0.813 175.118 176.117 -0.310 0.000 1.081 272 I CA 1.486 62.521 61.300 -0.442 0.000 1.340 272 I CB -1.995 35.577 38.000 -0.713 0.000 1.036 272 I HN 0.524 nan 8.210 nan 0.000 0.417 273 P HA -0.094 nan 4.420 nan 0.000 0.218 273 P C 1.172 178.421 177.300 -0.084 0.000 1.149 273 P CA 1.303 64.337 63.100 -0.111 0.000 0.817 273 P CB 0.042 31.697 31.700 -0.074 0.000 0.785 274 D N -0.945 119.400 120.400 -0.092 0.000 2.123 274 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 274 D C 2.001 178.255 176.300 -0.076 0.000 0.976 274 D CA 1.241 55.214 54.000 -0.046 0.000 0.831 274 D CB -0.878 39.914 40.800 -0.014 0.000 0.974 274 D HN 0.082 nan 8.370 nan 0.000 0.469 275 V N -0.467 119.303 119.914 -0.240 0.000 2.407 275 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 275 V C 2.443 178.376 176.094 -0.268 0.000 1.055 275 V CA 1.156 63.126 62.300 -0.549 0.000 1.049 275 V CB -1.020 30.266 31.823 -0.895 0.000 0.662 275 V HN 0.112 nan 8.190 nan 0.000 0.455 276 L N -0.041 121.105 121.223 -0.130 0.000 2.141 276 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 276 L C 2.823 179.732 176.870 0.066 0.000 1.094 276 L CA 2.077 56.927 54.840 0.018 0.000 0.763 276 L CB -0.583 41.511 42.059 0.059 0.000 0.908 276 L HN 0.409 nan 8.230 nan 0.000 0.437 277 K N 0.728 121.149 120.400 0.034 0.000 2.001 277 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 277 K C 2.150 178.805 176.600 0.093 0.000 1.048 277 K CA 1.207 57.527 56.287 0.054 0.000 0.932 277 K CB 0.097 32.615 32.500 0.031 0.000 0.715 277 K HN 0.082 nan 8.250 nan 0.000 0.437 278 I N 2.100 122.733 120.570 0.105 0.000 2.208 278 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 278 I C 2.380 178.583 176.117 0.143 0.000 1.097 278 I CA 1.324 62.700 61.300 0.127 0.000 1.363 278 I CB -1.097 37.008 38.000 0.175 0.000 1.051 278 I HN 0.270 nan 8.210 nan 0.000 0.413 279 L N 0.530 121.874 121.223 0.201 0.000 2.083 279 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 279 L C 2.681 179.736 176.870 0.309 0.000 1.083 279 L CA 1.293 56.310 54.840 0.295 0.000 0.752 279 L CB -0.654 41.571 42.059 0.277 0.000 0.899 279 L HN 0.195 nan 8.230 nan 0.000 0.433 280 A N -0.597 122.398 122.820 0.292 0.000 2.066 280 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 280 A C 2.157 179.935 177.584 0.323 0.000 1.157 280 A CA 1.037 53.320 52.037 0.409 0.000 0.670 280 A CB -0.263 18.907 19.000 0.284 0.000 0.804 280 A HN 0.411 nan 8.150 nan 0.000 0.453 281 E N -0.136 120.194 120.200 0.217 0.000 2.106 281 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 281 E C 1.092 177.814 176.600 0.202 0.000 0.984 281 E CA 0.867 57.372 56.400 0.175 0.000 0.806 281 E CB -0.034 29.747 29.700 0.134 0.000 0.750 281 E HN 0.487 nan 8.360 nan 0.000 0.458 282 E N -0.483 119.859 120.200 0.237 0.000 2.502 282 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 282 E C 1.094 177.878 176.600 0.306 0.000 1.062 282 E CA 0.563 57.125 56.400 0.269 0.000 0.867 282 E CB 0.656 30.550 29.700 0.323 0.000 0.888 282 E HN 0.417 nan 8.360 nan 0.000 0.510 283 G N 1.159 110.131 108.800 0.286 0.000 2.175 283 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 283 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 283 G C 0.291 175.221 174.900 0.049 0.000 0.982 283 G CA -0.147 45.076 45.100 0.205 0.000 0.641 283 G HN 0.203 nan 8.290 nan 0.000 0.527 284 I N 1.686 122.338 120.570 0.136 0.000 2.494 284 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 284 I C 1.794 177.857 176.117 -0.091 0.000 1.106 284 I CA 0.252 61.576 61.300 0.039 0.000 1.369 284 I CB 0.444 38.529 38.000 0.141 0.000 1.410 284 I HN 0.170 nan 8.210 nan 0.000 0.523 285 M N 3.878 123.284 119.600 -0.323 0.000 2.514 285 M HA 0.015 4.495 4.480 -0.000 0.000 0.258 285 M C 0.348 176.689 176.300 0.068 0.000 1.119 285 M CA 0.465 55.490 55.300 -0.460 0.000 1.111 285 M CB 0.041 32.262 32.600 -0.631 0.000 1.390 285 M HN 0.715 nan 8.290 nan 0.000 0.475 286 S N -0.495 115.276 115.700 0.117 0.000 2.550 286 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 286 S C -0.932 173.837 174.600 0.282 0.000 1.145 286 S CA -0.975 57.392 58.200 0.278 0.000 0.852 286 S CB 2.604 65.963 63.200 0.264 0.000 1.119 286 S HN 0.071 nan 8.310 nan 0.000 0.465 287 V N 1.550 121.652 119.914 0.314 0.000 2.808 287 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 287 V C -2.234 173.874 176.094 0.023 0.000 1.099 287 V CA -0.728 61.673 62.300 0.169 0.000 0.920 287 V CB 1.886 33.775 31.823 0.110 0.000 1.014 287 V HN 1.125 nan 8.190 nan 0.000 0.425 288 Y N 6.121 126.274 120.300 -0.244 0.000 2.491 288 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 288 Y C -0.443 175.314 175.900 -0.238 0.000 0.969 288 Y CA -0.834 57.002 58.100 -0.440 0.000 1.241 288 Y CB 1.301 39.502 38.460 -0.432 0.000 1.105 288 Y HN 0.613 nan 8.280 nan 0.000 0.503 289 V N 7.603 127.212 119.914 -0.508 0.000 2.385 289 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 289 V C 0.381 176.221 176.094 -0.423 0.000 1.043 289 V CA 0.007 62.044 62.300 -0.438 0.000 0.906 289 V CB 1.019 32.500 31.823 -0.569 0.000 0.995 289 V HN 0.865 nan 8.190 nan 0.000 0.467 290 E N 3.306 123.294 120.200 -0.353 0.000 2.606 290 E HA 0.325 4.675 4.350 -0.000 0.000 0.224 290 E C 0.684 177.199 176.600 -0.142 0.000 0.930 290 E CA 0.022 56.274 56.400 -0.246 0.000 1.125 290 E CB 1.172 30.641 29.700 -0.385 0.000 1.123 290 E HN 0.660 nan 8.360 nan 0.000 0.522 291 G N 0.369 109.000 108.800 -0.282 0.000 2.590 291 G HA2 0.574 4.534 3.960 -0.000 0.000 0.310 291 G HA3 0.574 4.534 3.960 -0.000 0.000 0.310 291 G C -0.182 174.484 174.900 -0.390 0.000 1.347 291 G CA -0.491 44.439 45.100 -0.283 0.000 0.963 291 G HN 0.543 nan 8.290 nan 0.000 0.494 292 G N 0.399 108.998 108.800 -0.336 0.000 3.367 292 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 292 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 292 G C 0.664 175.407 174.900 -0.261 0.000 1.146 292 G CA 0.378 45.328 45.100 -0.250 0.000 0.913 292 G HN 1.409 nan 8.290 nan 0.000 0.554 293 S N 1.231 116.875 115.700 -0.094 0.000 2.368 293 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 293 S C 2.815 177.417 174.600 0.004 0.000 1.030 293 S CA 2.383 60.581 58.200 -0.004 0.000 0.999 293 S CB -0.205 62.990 63.200 -0.008 0.000 0.844 293 S HN 2.029 nan 8.310 nan 0.000 0.459 294 A N 0.616 123.419 122.820 -0.029 0.000 1.929 294 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 294 A C 2.299 179.880 177.584 -0.005 0.000 1.176 294 A CA 1.543 53.570 52.037 -0.017 0.000 0.628 294 A CB -0.858 18.125 19.000 -0.028 0.000 0.816 294 A HN 0.447 nan 8.150 nan 0.000 0.444 295 V N -0.358 119.535 119.914 -0.035 0.000 2.358 295 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 295 V C 2.259 178.465 176.094 0.187 0.000 1.047 295 V CA 2.272 64.588 62.300 0.028 0.000 1.035 295 V CB -1.208 30.592 31.823 -0.038 0.000 0.658 295 V HN 0.734 nan 8.190 nan 0.000 0.452 296 H N -0.056 119.069 119.070 0.092 0.000 2.387 296 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 296 H C 2.363 177.732 175.328 0.069 0.000 1.090 296 H CA 0.917 57.004 56.048 0.065 0.000 1.332 296 H CB -0.218 29.540 29.762 -0.007 0.000 1.386 296 H HN 0.505 nan 8.280 nan 0.000 0.516 297 G N -0.231 108.661 108.800 0.153 0.000 2.418 297 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 297 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 297 G C 1.821 176.742 174.900 0.035 0.000 1.158 297 G CA 0.958 46.094 45.100 0.059 0.000 0.771 297 G HN 0.283 nan 8.290 nan 0.000 0.545 298 S N 0.503 116.225 115.700 0.037 0.000 2.368 298 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 298 S C 1.970 176.557 174.600 -0.023 0.000 1.030 298 S CA 0.908 59.083 58.200 -0.041 0.000 0.999 298 S CB -0.374 62.756 63.200 -0.116 0.000 0.844 298 S HN 0.345 nan 8.310 nan 0.000 0.459 299 F N 1.136 121.100 119.950 0.024 0.000 2.234 299 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 299 F C 2.263 178.156 175.800 0.154 0.000 1.087 299 F CA 0.605 58.651 58.000 0.075 0.000 1.340 299 F CB -0.414 38.625 39.000 0.066 0.000 1.031 299 F HN 0.016 nan 8.300 nan 0.000 0.500 300 V N -0.049 120.009 119.914 0.239 0.000 2.407 300 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 300 V C 2.407 178.652 176.094 0.252 0.000 1.041 300 V CA 1.700 64.147 62.300 0.244 0.000 1.040 300 V CB -0.564 31.303 31.823 0.073 0.000 0.671 300 V HN 0.230 nan 8.190 nan 0.000 0.455 301 K N 0.159 120.572 120.400 0.023 0.000 2.063 301 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 301 K C 1.955 178.581 176.600 0.042 0.000 1.048 301 K CA 1.577 57.779 56.287 -0.142 0.000 0.928 301 K CB -0.047 32.316 32.500 -0.229 0.000 0.713 301 K HN 0.409 nan 8.250 nan 0.000 0.442 302 E N -0.629 119.605 120.200 0.058 0.000 2.427 302 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 302 E C 1.091 177.757 176.600 0.110 0.000 1.028 302 E CA 0.874 57.304 56.400 0.051 0.000 0.864 302 E CB 0.137 29.820 29.700 -0.029 0.000 0.813 302 E HN 0.616 nan 8.360 nan 0.000 0.514 303 G N 1.172 110.101 108.800 0.215 0.000 2.160 303 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 303 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 303 G C 0.616 175.540 174.900 0.040 0.000 1.008 303 G CA 0.380 45.563 45.100 0.139 0.000 0.724 303 G HN 0.353 nan 8.290 nan 0.000 0.514 304 C N 1.310 120.738 119.300 0.214 0.000 2.554 304 C HA 0.595 5.055 4.460 -0.000 0.000 0.434 304 C C 0.409 175.621 174.990 0.369 0.000 1.316 304 C CA -0.037 59.119 59.018 0.230 0.000 1.671 304 C CB -2.667 25.202 27.740 0.214 0.000 2.172 304 C HN 0.579 nan 8.230 nan 0.000 0.601 305 F N -1.698 118.275 119.950 0.038 0.000 2.601 305 F HA 0.640 5.167 4.527 -0.000 0.000 0.309 305 F C 0.105 175.769 175.800 -0.227 0.000 1.089 305 F CA -1.027 56.913 58.000 -0.100 0.000 0.940 305 F CB 1.139 40.071 39.000 -0.113 0.000 1.273 305 F HN -0.273 nan 8.300 nan 0.000 0.450 306 Q N 0.583 120.184 119.800 -0.332 0.000 2.317 306 Q HA 0.317 4.657 4.340 -0.000 0.000 0.220 306 Q C -0.714 175.108 176.000 -0.297 0.000 0.873 306 Q CA 0.457 55.932 55.803 -0.545 0.000 0.936 306 Q CB 0.774 28.762 28.738 -1.249 0.000 1.105 306 Q HN 0.812 nan 8.270 nan 0.000 0.520 307 E N -0.236 119.911 120.200 -0.088 0.000 2.378 307 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 307 E C -1.710 174.845 176.600 -0.075 0.000 0.979 307 E CA -0.403 55.987 56.400 -0.017 0.000 0.795 307 E CB 1.449 31.163 29.700 0.023 0.000 1.221 307 E HN 0.103 nan 8.360 nan 0.000 0.428 308 I N 5.484 125.947 120.570 -0.178 0.000 2.498 308 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 308 I C -1.624 174.222 176.117 -0.452 0.000 1.032 308 I CA -0.924 60.110 61.300 -0.444 0.000 1.073 308 I CB 1.130 38.714 38.000 -0.694 0.000 1.251 308 I HN 0.598 nan 8.210 nan 0.000 0.426 309 I N 7.758 128.052 120.570 -0.460 0.000 2.468 309 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 309 I C -1.362 174.652 176.117 -0.172 0.000 1.039 309 I CA -0.459 60.635 61.300 -0.344 0.000 1.074 309 I CB 1.716 39.535 38.000 -0.301 0.000 1.228 309 I HN 0.350 nan 8.210 nan 0.000 0.436 310 F N 5.529 125.240 119.950 -0.399 0.000 2.467 310 F HA 0.465 4.992 4.527 -0.000 0.000 0.336 310 F C -0.417 174.971 175.800 -0.686 0.000 1.123 310 F CA -1.421 56.259 58.000 -0.533 0.000 0.964 310 F CB 1.232 39.832 39.000 -0.666 0.000 1.136 310 F HN 0.228 nan 8.300 nan 0.000 0.447 311 Y N 3.225 123.356 120.300 -0.281 0.000 2.331 311 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 311 Y C -0.641 175.071 175.900 -0.313 0.000 0.976 311 Y CA -0.603 57.382 58.100 -0.192 0.000 1.137 311 Y CB 0.960 39.390 38.460 -0.051 0.000 1.172 311 Y HN 0.293 nan 8.280 nan 0.000 0.478 312 F N 2.230 122.280 119.950 0.167 0.000 2.427 312 F HA 0.680 5.207 4.527 0.000 0.000 0.346 312 F C 0.473 176.330 175.800 0.094 0.000 1.120 312 F CA -1.017 57.041 58.000 0.097 0.000 1.033 312 F CB 1.102 40.137 39.000 0.058 0.000 1.126 312 F HN 0.517 nan 8.300 nan 0.000 0.462 313 A N 4.017 126.990 122.820 0.255 0.000 2.271 313 A HA 0.688 5.008 4.320 -0.000 0.000 0.288 313 A C -2.381 175.283 177.584 0.133 0.000 1.094 313 A CA -1.623 50.514 52.037 0.165 0.000 0.828 313 A CB 0.122 19.198 19.000 0.127 0.000 1.091 313 A HN 0.525 nan 8.150 nan 0.000 0.493 314 P HA 0.277 nan 4.420 nan 0.000 0.212 314 P C -1.004 176.327 177.300 0.051 0.000 1.816 314 P CA 0.270 63.408 63.100 0.063 0.000 0.944 314 P CB -0.348 31.383 31.700 0.051 0.000 1.896 315 K N 0.646 121.080 120.400 0.057 0.000 2.482 315 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 315 K C -0.941 175.680 176.600 0.034 0.000 0.969 315 K CA -0.893 55.420 56.287 0.043 0.000 0.842 315 K CB 2.397 34.928 32.500 0.051 0.000 1.359 315 K HN 0.010 nan 8.250 nan 0.000 0.441 316 L N 3.124 124.360 121.223 0.021 0.000 2.349 316 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 316 L C 0.599 177.475 176.870 0.010 0.000 0.996 316 L CA -0.391 54.456 54.840 0.011 0.000 0.825 316 L CB 1.391 43.451 42.059 0.001 0.000 1.243 316 L HN 0.652 nan 8.230 nan 0.000 0.412 317 I N 1.292 121.867 120.570 0.009 0.000 2.810 317 I HA 0.207 4.377 4.170 -0.000 0.000 0.262 317 I C 1.399 177.513 176.117 -0.005 0.000 1.131 317 I CA 0.771 62.073 61.300 0.003 0.000 1.453 317 I CB 0.109 38.111 38.000 0.004 0.000 1.161 317 I HN 0.860 nan 8.210 nan 0.000 0.444 318 G N 0.926 109.721 108.800 -0.008 0.000 2.698 318 G HA2 0.054 4.014 3.960 -0.000 0.000 0.233 318 G HA3 0.054 4.014 3.960 -0.000 0.000 0.233 318 G C 0.299 175.184 174.900 -0.024 0.000 1.352 318 G CA -0.373 44.717 45.100 -0.017 0.000 0.879 318 G HN 1.180 nan 8.290 nan 0.000 0.567 319 G N -2.921 105.856 108.800 -0.039 0.000 3.153 319 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 319 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 319 G C 1.063 175.908 174.900 -0.093 0.000 0.995 319 G CA 1.042 46.107 45.100 -0.058 0.000 0.783 319 G HN 2.637 nan 8.290 nan 0.000 0.551 320 T N -0.219 114.221 114.554 -0.190 0.000 2.867 320 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 320 T C 1.596 176.158 174.700 -0.230 0.000 1.057 320 T CA 2.064 64.012 62.100 -0.253 0.000 1.136 320 T CB -0.196 68.448 68.868 -0.373 0.000 0.874 320 T HN 0.745 nan 8.240 nan 0.000 0.466 321 H N 1.106 120.170 119.070 -0.009 0.000 2.555 321 H HA 0.627 5.183 4.556 -0.000 0.000 0.283 321 H C 0.842 176.161 175.328 -0.014 0.000 1.037 321 H CA 0.047 56.089 56.048 -0.011 0.000 1.169 321 H CB -0.799 28.956 29.762 -0.012 0.000 1.375 321 H HN 0.536 nan 8.280 nan 0.000 0.582 322 A N 3.064 125.917 122.820 0.055 0.000 2.363 322 A HA 0.314 4.634 4.320 -0.000 0.000 0.270 322 A C -1.975 175.621 177.584 0.021 0.000 1.121 322 A CA -1.387 50.667 52.037 0.028 0.000 0.800 322 A CB 0.336 19.339 19.000 0.005 0.000 1.052 322 A HN 0.007 nan 8.150 nan 0.000 0.493 323 P HA 0.094 nan 4.420 nan 0.000 0.267 323 P C -0.041 177.256 177.300 -0.006 0.000 1.209 323 P CA 0.202 63.303 63.100 0.001 0.000 0.763 323 P CB 0.772 32.466 31.700 -0.011 0.000 0.816 324 S N 3.224 118.923 115.700 -0.003 0.000 2.686 324 S HA 0.284 4.754 4.470 -0.000 0.000 0.270 324 S C 1.658 176.241 174.600 -0.028 0.000 1.194 324 S CA -0.925 57.269 58.200 -0.009 0.000 0.990 324 S CB 0.259 63.462 63.200 0.005 0.000 1.029 324 S HN 0.334 nan 8.310 nan 0.000 0.560 325 L N -0.405 120.782 121.223 -0.060 0.000 1.970 325 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 325 L C 0.222 177.081 176.870 -0.019 0.000 1.071 325 L CA 1.183 55.944 54.840 -0.132 0.000 0.751 325 L CB -0.210 41.664 42.059 -0.308 0.000 0.889 325 L HN 0.524 nan 8.230 nan 0.000 0.432 326 I N -0.122 120.463 120.570 0.026 0.000 2.382 326 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 326 I C 0.194 176.334 176.117 0.037 0.000 1.007 326 I CA 0.001 61.340 61.300 0.065 0.000 1.142 326 I CB 1.034 39.086 38.000 0.086 0.000 1.289 326 I HN 0.098 nan 8.210 nan 0.000 0.453 327 S N 4.144 119.860 115.700 0.027 0.000 2.766 327 S HA 1.011 5.481 4.470 -0.000 0.000 0.307 327 S C 0.204 174.800 174.600 -0.007 0.000 1.121 327 S CA -0.004 58.200 58.200 0.007 0.000 0.980 327 S CB 2.525 65.726 63.200 0.002 0.000 1.159 327 S HN 1.221 nan 8.310 nan 0.000 0.546 328 G N 0.354 109.142 108.800 -0.020 0.000 2.384 328 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.204 328 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.204 328 G C 0.104 174.971 174.900 -0.055 0.000 1.237 328 G CA 0.121 45.199 45.100 -0.037 0.000 1.060 328 G HN 0.595 nan 8.290 nan 0.000 0.514 329 E N 0.722 120.873 120.200 -0.083 0.000 2.015 329 E HA 0.256 4.606 4.350 -0.000 0.000 0.191 329 E C 1.784 178.303 176.600 -0.135 0.000 0.991 329 E CA 2.213 58.553 56.400 -0.100 0.000 0.802 329 E CB -0.975 28.656 29.700 -0.116 0.000 0.759 329 E HN 2.232 nan 8.360 nan 0.000 0.447 330 G N 0.353 109.008 108.800 -0.242 0.000 2.860 330 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.553 330 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.553 330 G C -0.543 174.127 174.900 -0.383 0.000 1.439 330 G CA -0.186 44.724 45.100 -0.317 0.000 0.879 330 G HN 0.118 nan 8.290 nan 0.000 0.545 331 F N 0.667 120.634 119.950 0.029 0.000 2.404 331 F HA 0.449 4.976 4.527 -0.000 0.000 0.345 331 F C 1.854 177.666 175.800 0.020 0.000 1.110 331 F CA -0.360 57.654 58.000 0.024 0.000 1.130 331 F CB 1.600 40.616 39.000 0.027 0.000 1.129 331 F HN 0.528 nan 8.300 nan 0.000 0.500 332 Q N 0.869 120.775 119.800 0.177 0.000 2.212 332 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 332 Q C -0.084 175.975 176.000 0.098 0.000 0.950 332 Q CA 0.698 56.563 55.803 0.105 0.000 0.863 332 Q CB 0.288 29.067 28.738 0.069 0.000 0.944 332 Q HN 0.544 nan 8.270 nan 0.000 0.465 333 S N 0.268 116.036 115.700 0.113 0.000 2.502 333 S HA 0.248 4.718 4.470 -0.000 0.000 0.304 333 S C 0.596 175.226 174.600 0.049 0.000 1.097 333 S CA -0.518 57.723 58.200 0.068 0.000 1.045 333 S CB 1.459 64.688 63.200 0.048 0.000 1.019 333 S HN 0.116 nan 8.310 nan 0.000 0.481 334 M N 2.640 122.257 119.600 0.028 0.000 2.346 334 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 334 M C 1.970 178.248 176.300 -0.037 0.000 1.064 334 M CA 1.446 56.745 55.300 -0.001 0.000 1.083 334 M CB -1.200 31.402 32.600 0.004 0.000 1.399 334 M HN 0.747 nan 8.290 nan 0.000 0.435 335 K N -0.970 119.414 120.400 -0.027 0.000 2.365 335 K HA -0.092 4.228 4.320 -0.000 0.000 0.199 335 K C 0.466 177.021 176.600 -0.075 0.000 1.045 335 K CA 1.125 57.387 56.287 -0.042 0.000 0.962 335 K CB -0.083 32.403 32.500 -0.022 0.000 0.759 335 K HN 0.219 nan 8.250 nan 0.000 0.469 336 D N 1.280 121.626 120.400 -0.088 0.000 2.349 336 D HA 0.047 4.687 4.640 -0.000 0.000 0.214 336 D C -0.131 175.908 176.300 -0.435 0.000 1.063 336 D CA 0.069 53.975 54.000 -0.157 0.000 0.847 336 D CB 0.564 41.349 40.800 -0.026 0.000 0.933 336 D HN -0.043 nan 8.370 nan 0.000 0.513 337 V N 3.436 123.116 119.914 -0.390 0.000 2.439 337 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 337 V C -1.891 173.980 176.094 -0.372 0.000 1.040 337 V CA -1.208 60.764 62.300 -0.547 0.000 1.002 337 V CB 0.638 32.323 31.823 -0.230 0.000 1.000 337 V HN -0.078 nan 8.190 nan 0.000 0.477 338 P HA 0.133 nan 4.420 nan 0.000 0.268 338 P C -0.548 176.668 177.300 -0.138 0.000 1.204 338 P CA -0.413 62.556 63.100 -0.218 0.000 0.768 338 P CB 0.454 32.050 31.700 -0.175 0.000 0.842 339 L N 4.542 125.696 121.223 -0.114 0.000 2.313 339 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 339 L C -0.567 176.241 176.870 -0.103 0.000 1.092 339 L CA 0.350 55.131 54.840 -0.098 0.000 0.831 339 L CB -0.392 41.618 42.059 -0.082 0.000 1.159 339 L HN 0.251 nan 8.230 nan 0.000 0.442 340 L N 3.821 124.968 121.223 -0.126 0.000 2.635 340 L HA 0.577 4.917 4.340 -0.000 0.000 0.250 340 L C -0.255 176.497 176.870 -0.197 0.000 1.117 340 L CA -0.917 53.835 54.840 -0.147 0.000 0.834 340 L CB 0.883 42.847 42.059 -0.160 0.000 1.544 340 L HN 0.599 nan 8.230 nan 0.000 0.511 341 Q N 0.219 119.888 119.800 -0.219 0.000 2.263 341 Q HA 0.346 4.686 4.340 -0.000 0.000 0.262 341 Q C -1.699 174.184 176.000 -0.195 0.000 0.984 341 Q CA -0.613 55.079 55.803 -0.186 0.000 0.813 341 Q CB 1.819 30.513 28.738 -0.074 0.000 1.299 341 Q HN 0.286 nan 8.270 nan 0.000 0.428 342 F N 1.803 121.753 119.950 0.000 0.000 2.578 342 F HA 0.085 4.612 4.527 -0.000 0.000 0.376 342 F C 1.490 177.291 175.800 0.002 0.000 1.085 342 F CA 0.740 58.739 58.000 -0.002 0.000 1.260 342 F CB 1.241 40.244 39.000 0.006 0.000 1.095 342 F HN 0.591 nan 8.300 nan 0.000 0.573 343 T N 0.620 115.297 114.554 0.206 0.000 3.000 343 T HA 0.064 4.414 4.350 -0.000 0.000 0.248 343 T C -0.605 174.159 174.700 0.107 0.000 1.034 343 T CA 0.392 62.563 62.100 0.120 0.000 1.060 343 T CB -0.079 68.838 68.868 0.081 0.000 0.983 343 T HN 0.684 nan 8.240 nan 0.000 0.482 344 D N -0.671 119.799 120.400 0.117 0.000 2.663 344 D HA 0.441 5.081 4.640 -0.000 0.000 0.233 344 D C -2.074 174.246 176.300 0.033 0.000 1.240 344 D CA -0.554 53.486 54.000 0.066 0.000 0.774 344 D CB 1.181 42.017 40.800 0.059 0.000 1.443 344 D HN -0.082 nan 8.370 nan 0.000 0.441 345 I N 2.166 122.739 120.570 0.004 0.000 2.503 345 I HA 0.390 4.560 4.170 -0.000 0.000 0.282 345 I C -0.734 175.381 176.117 -0.003 0.000 1.059 345 I CA -0.252 61.033 61.300 -0.026 0.000 1.081 345 I CB 2.087 40.047 38.000 -0.068 0.000 1.210 345 I HN 0.425 nan 8.210 nan 0.000 0.450 346 T N 1.631 116.189 114.554 0.007 0.000 2.879 346 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 346 T C -0.651 174.076 174.700 0.046 0.000 0.993 346 T CA -0.865 61.252 62.100 0.028 0.000 0.975 346 T CB 1.687 70.579 68.868 0.041 0.000 0.981 346 T HN 0.489 nan 8.240 nan 0.000 0.439 347 Q N 2.445 122.272 119.800 0.047 0.000 2.304 347 Q HA 0.439 4.779 4.340 -0.000 0.000 0.260 347 Q C -0.870 175.176 176.000 0.077 0.000 0.965 347 Q CA -0.559 55.281 55.803 0.062 0.000 0.898 347 Q CB 0.434 29.199 28.738 0.044 0.000 1.196 347 Q HN 0.614 nan 8.270 nan 0.000 0.402 348 I N 5.146 125.780 120.570 0.107 0.000 2.437 348 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 348 I C 0.879 177.047 176.117 0.085 0.000 1.028 348 I CA 0.435 61.801 61.300 0.110 0.000 1.142 348 I CB 0.067 38.178 38.000 0.184 0.000 1.266 348 I HN 0.985 nan 8.210 nan 0.000 0.461 349 G N 7.720 116.553 108.800 0.054 0.000 2.556 349 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.283 349 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.283 349 G C 0.832 175.760 174.900 0.046 0.000 1.177 349 G CA 0.515 45.639 45.100 0.039 0.000 0.978 349 G HN 0.773 nan 8.290 nan 0.000 0.554 350 R N 0.848 121.376 120.500 0.047 0.000 2.334 350 R HA 0.306 4.646 4.340 -0.000 0.000 0.220 350 R C -0.500 175.844 176.300 0.074 0.000 0.917 350 R CA 0.594 56.724 56.100 0.051 0.000 1.073 350 R CB 0.095 30.420 30.300 0.042 0.000 1.056 350 R HN 0.400 nan 8.270 nan 0.000 0.506 351 D N 0.938 121.395 120.400 0.096 0.000 2.268 351 D HA 0.379 5.019 4.640 -0.000 0.000 0.249 351 D C -0.122 176.272 176.300 0.157 0.000 1.008 351 D CA -0.483 53.601 54.000 0.141 0.000 0.939 351 D CB 1.614 42.514 40.800 0.167 0.000 1.170 351 D HN -0.058 nan 8.370 nan 0.000 0.468 352 I N 0.663 121.346 120.570 0.189 0.000 2.474 352 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 352 I C 0.191 176.391 176.117 0.139 0.000 1.005 352 I CA -0.710 60.685 61.300 0.159 0.000 1.113 352 I CB 1.584 39.679 38.000 0.158 0.000 1.289 352 I HN 0.144 nan 8.210 nan 0.000 0.436 353 K N 7.228 127.646 120.400 0.030 0.000 2.449 353 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 353 K C -1.539 174.983 176.600 -0.129 0.000 0.989 353 K CA -0.478 55.687 56.287 -0.203 0.000 0.916 353 K CB 1.018 33.347 32.500 -0.284 0.000 1.136 353 K HN 0.561 nan 8.250 nan 0.000 0.439 354 L N 3.452 124.616 121.223 -0.098 0.000 2.295 354 L HA 0.390 4.729 4.340 -0.000 0.000 0.285 354 L C 0.222 177.072 176.870 -0.033 0.000 1.035 354 L CA -0.714 54.133 54.840 0.011 0.000 0.806 354 L CB 1.742 43.917 42.059 0.192 0.000 1.214 354 L HN 0.660 nan 8.230 nan 0.000 0.426 355 T N 1.697 116.273 114.554 0.038 0.000 2.861 355 T HA 0.848 5.198 4.350 -0.000 0.000 0.287 355 T C -0.793 173.959 174.700 0.087 0.000 1.003 355 T CA -0.372 61.723 62.100 -0.010 0.000 0.977 355 T CB 1.852 70.714 68.868 -0.011 0.000 0.996 355 T HN 0.771 nan 8.240 nan 0.000 0.448 356 A N 3.604 126.406 122.820 -0.029 0.000 2.566 356 A HA 0.906 5.226 4.320 -0.000 0.000 0.292 356 A C -1.113 176.437 177.584 -0.057 0.000 1.112 356 A CA -0.951 51.049 52.037 -0.061 0.000 0.707 356 A CB 1.656 20.514 19.000 -0.238 0.000 1.302 356 A HN 0.854 nan 8.150 nan 0.000 0.409 357 K N 0.322 120.687 120.400 -0.058 0.000 2.482 357 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 357 K C -2.982 173.576 176.600 -0.070 0.000 0.969 357 K CA -1.923 54.343 56.287 -0.034 0.000 0.842 357 K CB 2.247 34.736 32.500 -0.018 0.000 1.359 357 K HN 0.374 nan 8.250 nan 0.000 0.441 358 P HA -0.071 nan 4.420 nan 0.000 0.269 358 P C -0.620 176.612 177.300 -0.113 0.000 1.217 358 P CA 0.484 63.484 63.100 -0.167 0.000 0.783 358 P CB 0.333 31.857 31.700 -0.294 0.000 0.898 359 T N 0.000 114.489 114.554 -0.109 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 359 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658