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 3pl0_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXHVDIELPL GRATALQRLR AQGFCVLTPA ALETLTGXPL DAFDXXLPYW DATA SEQUENCE EELAPDLHLK DGGHYRYRRH GCFXQTLQPG QLETVQHRAH WQPTTYNALH DATA SEQUENCE GGXERWFEPL SNEXIHLPSW SALLVALGEL FAKLRAPQGG RWYIEAHPFR DATA SEQUENCE IDTEGGVGRP TPEGAHRDGV DFVAVVFIGR QGVRGGETRV FDAAGPQGVR DATA SEQUENCE FTLEQPWTVL LLDDQQVIHE STPLLPLDPX XPAVPAHRDT LVLTYRSGGF DATA SEQUENCE QAPA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.834 174.900 -0.111 0.000 0.946 0 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 3 V N 3.486 123.420 119.914 0.033 0.000 2.275 3 V HA 0.075 4.195 4.120 0.000 0.000 0.272 3 V C 0.109 176.120 176.094 -0.137 0.000 1.028 3 V CA -0.546 61.696 62.300 -0.096 0.000 0.810 3 V CB 0.971 32.670 31.823 -0.206 0.000 1.043 3 V HN 0.602 nan 8.190 nan 0.000 0.453 4 D N 4.748 125.064 120.400 -0.140 0.000 2.713 4 D HA 0.199 4.839 4.640 0.000 0.000 0.229 4 D C 0.864 177.085 176.300 -0.130 0.000 1.136 4 D CA 0.180 54.112 54.000 -0.112 0.000 1.010 4 D CB 1.375 42.106 40.800 -0.115 0.000 1.084 4 D HN 0.495 nan 8.370 nan 0.000 0.495 5 I N 0.023 120.506 120.570 -0.145 0.000 3.956 5 I HA -0.023 4.147 4.170 0.000 0.000 0.333 5 I C 1.352 177.418 176.117 -0.084 0.000 1.302 5 I CA 0.343 61.557 61.300 -0.143 0.000 1.122 5 I CB 0.501 38.379 38.000 -0.203 0.000 1.013 5 I HN -0.006 nan 8.210 nan 0.000 0.405 6 E N -0.172 119.988 120.200 -0.067 0.000 2.288 6 E HA 0.242 4.592 4.350 0.000 0.000 0.200 6 E C 0.169 176.746 176.600 -0.039 0.000 0.880 6 E CA 0.035 56.409 56.400 -0.044 0.000 0.971 6 E CB 0.657 30.335 29.700 -0.036 0.000 0.954 6 E HN 0.230 nan 8.360 nan 0.000 0.489 7 L N 3.738 124.934 121.223 -0.045 0.000 2.325 7 L HA 0.351 4.691 4.340 0.000 0.000 0.279 7 L C -2.270 174.569 176.870 -0.052 0.000 1.054 7 L CA -2.195 52.620 54.840 -0.043 0.000 0.804 7 L CB 1.000 43.034 42.059 -0.041 0.000 1.200 7 L HN -0.078 nan 8.230 nan 0.000 0.436 8 P HA 0.162 nan 4.420 nan 0.000 0.276 8 P C -0.907 176.354 177.300 -0.064 0.000 1.243 8 P CA -0.173 62.896 63.100 -0.051 0.000 0.768 8 P CB 0.713 32.389 31.700 -0.039 0.000 0.856 9 L N 3.044 124.221 121.223 -0.077 0.000 2.305 9 L HA 0.390 4.730 4.340 0.000 0.000 0.281 9 L C 1.548 178.368 176.870 -0.083 0.000 1.085 9 L CA -0.385 54.401 54.840 -0.091 0.000 0.813 9 L CB 0.651 42.644 42.059 -0.110 0.000 1.157 9 L HN 0.438 nan 8.230 nan 0.000 0.436 10 G N 1.595 110.347 108.800 -0.080 0.000 2.606 10 G HA2 0.104 4.064 3.960 0.000 0.000 0.252 10 G HA3 0.104 4.064 3.960 0.000 0.000 0.252 10 G C 0.747 175.593 174.900 -0.089 0.000 1.206 10 G CA -0.398 44.656 45.100 -0.076 0.000 0.861 10 G HN 0.821 nan 8.290 nan 0.000 0.561 11 R N 0.468 120.914 120.500 -0.090 0.000 2.105 11 R HA -0.113 4.227 4.340 0.000 0.000 0.239 11 R C 2.676 178.916 176.300 -0.099 0.000 1.135 11 R CA 1.832 57.868 56.100 -0.107 0.000 0.967 11 R CB -0.328 29.909 30.300 -0.106 0.000 0.861 11 R HN 0.540 nan 8.270 nan 0.000 0.442 12 A N -0.428 122.343 122.820 -0.082 0.000 1.898 12 A HA -0.103 4.217 4.320 0.000 0.000 0.216 12 A C 2.097 179.632 177.584 -0.082 0.000 1.181 12 A CA 1.876 53.869 52.037 -0.073 0.000 0.620 12 A CB -0.645 18.319 19.000 -0.060 0.000 0.819 12 A HN 0.431 nan 8.150 nan 0.000 0.442 13 T N 0.157 114.655 114.554 -0.093 0.000 2.904 13 T HA 0.105 4.455 4.350 0.000 0.000 0.267 13 T C 2.211 176.836 174.700 -0.125 0.000 1.059 13 T CA 1.166 63.200 62.100 -0.111 0.000 1.137 13 T CB -0.354 68.442 68.868 -0.121 0.000 0.879 13 T HN 0.565 nan 8.240 nan 0.000 0.467 14 A N 1.610 124.357 122.820 -0.121 0.000 1.883 14 A HA -0.036 4.284 4.320 0.000 0.000 0.217 14 A C 2.269 179.787 177.584 -0.111 0.000 1.186 14 A CA 1.305 53.266 52.037 -0.126 0.000 0.624 14 A CB -0.938 17.983 19.000 -0.133 0.000 0.822 14 A HN 0.464 nan 8.150 nan 0.000 0.444 15 L N -0.781 120.382 121.223 -0.100 0.000 2.012 15 L HA -0.260 4.080 4.340 0.000 0.000 0.210 15 L C 2.929 179.767 176.870 -0.054 0.000 1.073 15 L CA 1.760 56.557 54.840 -0.072 0.000 0.748 15 L CB -0.583 41.437 42.059 -0.066 0.000 0.891 15 L HN 0.505 nan 8.230 nan 0.000 0.431 16 Q N 0.420 120.178 119.800 -0.069 0.000 2.077 16 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 16 Q C 2.377 178.328 176.000 -0.082 0.000 0.989 16 Q CA 1.711 57.473 55.803 -0.068 0.000 0.853 16 Q CB -0.073 28.613 28.738 -0.085 0.000 0.907 16 Q HN 0.394 nan 8.270 nan 0.000 0.418 17 R N 0.118 120.543 120.500 -0.124 0.000 2.073 17 R HA -0.080 4.260 4.340 0.000 0.000 0.234 17 R C 2.579 178.804 176.300 -0.124 0.000 1.134 17 R CA 0.964 56.964 56.100 -0.168 0.000 0.952 17 R CB -0.944 29.209 30.300 -0.245 0.000 0.850 17 R HN 0.336 nan 8.270 nan 0.000 0.433 18 L N 0.378 121.561 121.223 -0.066 0.000 2.083 18 L HA -0.155 4.185 4.340 0.000 0.000 0.209 18 L C 2.768 179.676 176.870 0.064 0.000 1.083 18 L CA 1.389 56.245 54.840 0.025 0.000 0.752 18 L CB -0.288 41.817 42.059 0.078 0.000 0.899 18 L HN 0.146 nan 8.230 nan 0.000 0.433 19 R N -0.539 119.984 120.500 0.039 0.000 2.075 19 R HA -0.101 4.239 4.340 0.000 0.000 0.232 19 R C 2.336 178.659 176.300 0.038 0.000 1.126 19 R CA 1.357 57.488 56.100 0.051 0.000 0.963 19 R CB -0.384 29.936 30.300 0.033 0.000 0.858 19 R HN 0.354 nan 8.270 nan 0.000 0.435 20 A N 1.122 123.946 122.820 0.008 0.000 1.903 20 A HA -0.144 4.176 4.320 0.000 0.000 0.213 20 A C 1.853 179.452 177.584 0.026 0.000 1.185 20 A CA 1.116 53.160 52.037 0.011 0.000 0.628 20 A CB -0.021 18.974 19.000 -0.008 0.000 0.830 20 A HN 0.466 nan 8.150 nan 0.000 0.446 21 Q N -3.298 116.504 119.800 0.004 0.000 2.185 21 Q HA 0.417 4.757 4.340 0.000 0.000 0.234 21 Q C 0.871 176.960 176.000 0.150 0.000 0.819 21 Q CA 0.713 56.543 55.803 0.046 0.000 0.961 21 Q CB 0.425 29.132 28.738 -0.051 0.000 1.140 21 Q HN 0.939 nan 8.270 nan 0.000 0.492 22 G N 1.298 110.165 108.800 0.112 0.000 2.176 22 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 22 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 22 G C -0.136 174.937 174.900 0.290 0.000 0.979 22 G CA 0.574 45.789 45.100 0.192 0.000 0.641 22 G HN 0.635 nan 8.290 nan 0.000 0.530 23 F N -1.198 118.792 119.950 0.066 0.000 2.713 23 F HA 0.757 5.285 4.527 0.000 0.000 0.311 23 F C -0.171 175.653 175.800 0.041 0.000 1.141 23 F CA -1.319 56.718 58.000 0.062 0.000 0.939 23 F CB 0.745 39.778 39.000 0.056 0.000 1.325 23 F HN 0.893 nan 8.300 nan 0.000 0.453 24 C N 0.351 119.662 119.300 0.017 0.000 3.311 24 C HA 0.894 5.354 4.460 0.000 0.000 0.325 24 C C -1.631 173.385 174.990 0.044 0.000 1.352 24 C CA -0.975 57.949 59.018 -0.158 0.000 1.308 24 C CB 1.200 28.832 27.740 -0.181 0.000 1.619 24 C HN 0.982 nan 8.230 nan 0.000 0.469 25 V N 1.944 121.833 119.914 -0.042 0.000 2.495 25 V HA 0.568 4.688 4.120 0.000 0.000 0.298 25 V C -0.285 175.770 176.094 -0.065 0.000 1.031 25 V CA -0.372 61.904 62.300 -0.041 0.000 0.871 25 V CB 1.615 33.347 31.823 -0.152 0.000 0.988 25 V HN 0.802 nan 8.190 nan 0.000 0.432 26 L N 4.665 125.864 121.223 -0.040 0.000 2.287 26 L HA 0.496 4.836 4.340 0.000 0.000 0.287 26 L C 0.776 177.626 176.870 -0.034 0.000 1.022 26 L CA -0.424 54.385 54.840 -0.050 0.000 0.814 26 L CB 2.027 44.052 42.059 -0.056 0.000 1.217 26 L HN 0.815 nan 8.230 nan 0.000 0.420 27 T N -0.210 114.321 114.554 -0.038 0.000 2.766 27 T HA 0.178 4.528 4.350 0.000 0.000 0.295 27 T C -1.884 172.817 174.700 0.000 0.000 1.024 27 T CA -1.389 60.701 62.100 -0.018 0.000 1.018 27 T CB 0.840 69.694 68.868 -0.024 0.000 1.002 27 T HN 0.311 nan 8.240 nan 0.000 0.532 28 P HA -0.063 nan 4.420 nan 0.000 0.215 28 P C 1.726 179.032 177.300 0.009 0.000 1.153 28 P CA 1.599 64.730 63.100 0.051 0.000 0.853 28 P CB -0.374 31.396 31.700 0.116 0.000 0.788 29 A N 0.051 122.877 122.820 0.010 0.000 1.908 29 A HA -0.175 4.145 4.320 0.000 0.000 0.218 29 A C 2.334 179.909 177.584 -0.015 0.000 1.181 29 A CA 2.304 54.341 52.037 0.001 0.000 0.627 29 A CB -1.635 17.364 19.000 -0.001 0.000 0.818 29 A HN 0.210 nan 8.150 nan 0.000 0.445 30 A N -0.830 121.973 122.820 -0.028 0.000 1.930 30 A HA 0.023 4.343 4.320 0.000 0.000 0.217 30 A C 2.130 179.683 177.584 -0.052 0.000 1.175 30 A CA 1.618 53.629 52.037 -0.043 0.000 0.627 30 A CB -0.535 18.433 19.000 -0.054 0.000 0.815 30 A HN 0.635 nan 8.150 nan 0.000 0.443 31 L N 0.065 121.252 121.223 -0.061 0.000 2.056 31 L HA -0.134 4.206 4.340 0.000 0.000 0.207 31 L C 2.229 179.077 176.870 -0.037 0.000 1.078 31 L CA 2.233 57.017 54.840 -0.093 0.000 0.749 31 L CB -0.559 41.387 42.059 -0.188 0.000 0.901 31 L HN 0.502 nan 8.230 nan 0.000 0.433 32 E N -1.000 119.196 120.200 -0.007 0.000 2.049 32 E HA -0.260 4.090 4.350 0.000 0.000 0.198 32 E C 1.963 178.583 176.600 0.034 0.000 1.007 32 E CA 2.117 58.556 56.400 0.066 0.000 0.809 32 E CB -0.367 29.359 29.700 0.043 0.000 0.749 32 E HN 0.543 nan 8.360 nan 0.000 0.450 33 T N 1.613 116.167 114.554 0.000 0.000 2.684 33 T HA -0.179 4.171 4.350 0.000 0.000 0.267 33 T C 1.890 176.576 174.700 -0.023 0.000 1.036 33 T CA 1.085 63.176 62.100 -0.015 0.000 1.148 33 T CB -0.286 68.566 68.868 -0.027 0.000 0.863 33 T HN 0.038 nan 8.240 nan 0.000 0.436 34 L N 1.347 122.550 121.223 -0.034 0.000 2.056 34 L HA -0.066 4.274 4.340 0.000 0.000 0.207 34 L C 2.642 179.490 176.870 -0.036 0.000 1.078 34 L CA 2.070 56.878 54.840 -0.054 0.000 0.749 34 L CB -0.766 41.241 42.059 -0.086 0.000 0.901 34 L HN 0.439 nan 8.230 nan 0.000 0.433 35 T N -3.574 110.984 114.554 0.006 0.000 3.057 35 T HA 0.454 4.804 4.350 0.000 0.000 0.254 35 T C 1.086 175.788 174.700 0.004 0.000 1.094 35 T CA 0.295 62.411 62.100 0.027 0.000 1.088 35 T CB -0.503 68.459 68.868 0.157 0.000 0.934 35 T HN 0.710 nan 8.240 nan 0.000 0.497 39 L N 0.445 121.708 121.223 0.068 0.000 2.131 39 L HA -0.169 4.171 4.340 0.000 0.000 0.210 39 L C 1.970 178.845 176.870 0.008 0.000 1.092 39 L CA 2.272 57.147 54.840 0.057 0.000 0.759 39 L CB -0.535 41.565 42.059 0.068 0.000 0.903 39 L HN 0.586 nan 8.230 nan 0.000 0.435 40 D N 0.411 120.817 120.400 0.010 0.000 2.149 40 D HA -0.219 4.421 4.640 0.000 0.000 0.198 40 D C 2.019 178.294 176.300 -0.041 0.000 0.990 40 D CA 1.434 55.438 54.000 0.008 0.000 0.839 40 D CB -0.294 40.511 40.800 0.010 0.000 0.948 40 D HN 0.256 nan 8.370 nan 0.000 0.460 41 A N -0.130 122.613 122.820 -0.128 0.000 1.930 41 A HA -0.027 4.293 4.320 0.000 0.000 0.217 41 A C 2.037 179.416 177.584 -0.342 0.000 1.175 41 A CA 0.921 52.819 52.037 -0.231 0.000 0.627 41 A CB -1.021 17.781 19.000 -0.331 0.000 0.815 41 A HN 0.198 nan 8.150 nan 0.000 0.443 42 F N 0.979 120.711 119.950 -0.362 0.000 2.134 42 F HA -0.076 4.451 4.527 0.000 0.000 0.299 42 F C 1.196 176.783 175.800 -0.355 0.000 1.097 42 F CA 0.668 58.241 58.000 -0.711 0.000 1.264 42 F CB -0.618 37.376 39.000 -1.677 0.000 1.001 42 F HN 0.120 nan 8.300 nan 0.000 0.479 47 P HA -0.121 nan 4.420 nan 0.000 0.221 47 P C 0.995 178.188 177.300 -0.179 0.000 1.145 47 P CA 1.373 64.394 63.100 -0.131 0.000 0.795 47 P CB -0.047 31.450 31.700 -0.339 0.000 0.775 48 Y N -2.748 117.674 120.300 0.204 0.000 2.421 48 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 48 Y C 2.255 178.133 175.900 -0.037 0.000 1.136 48 Y CA 0.403 58.530 58.100 0.045 0.000 1.255 48 Y CB -0.982 37.451 38.460 -0.045 0.000 0.991 48 Y HN 0.102 nan 8.280 nan 0.000 0.552 49 W N 0.736 122.072 121.300 0.060 0.000 2.699 49 W HA -0.075 4.585 4.660 0.000 0.000 0.249 49 W C 0.944 177.398 176.519 -0.108 0.000 1.280 49 W CA 0.817 58.152 57.345 -0.015 0.000 1.345 49 W CB 0.137 29.572 29.460 -0.042 0.000 1.128 49 W HN 0.159 nan 8.180 nan 0.000 0.642 50 E N 0.027 120.258 120.200 0.052 0.000 2.481 50 E HA -0.069 4.281 4.350 0.000 0.000 0.195 50 E C 0.491 177.040 176.600 -0.085 0.000 1.047 50 E CA 0.878 57.247 56.400 -0.052 0.000 0.867 50 E CB -0.069 29.607 29.700 -0.041 0.000 0.858 50 E HN 0.464 nan 8.360 nan 0.000 0.513 51 E N 0.314 120.473 120.200 -0.069 0.000 2.887 51 E HA 0.210 4.560 4.350 0.000 0.000 0.206 51 E C -0.093 176.473 176.600 -0.057 0.000 0.983 51 E CA -0.129 56.239 56.400 -0.053 0.000 1.141 51 E CB 0.714 30.407 29.700 -0.012 0.000 1.061 51 E HN 0.054 nan 8.360 nan 0.000 0.468 52 L N 1.121 122.289 121.223 -0.091 0.000 2.439 52 L HA 0.471 4.811 4.340 0.000 0.000 0.261 52 L C 0.467 177.398 176.870 0.102 0.000 1.153 52 L CA -0.619 54.191 54.840 -0.050 0.000 0.808 52 L CB 0.714 42.724 42.059 -0.083 0.000 1.126 52 L HN 0.049 nan 8.230 nan 0.000 0.460 53 A N 2.428 125.328 122.820 0.134 0.000 2.295 53 A HA 0.690 5.010 4.320 0.000 0.000 0.318 53 A C -2.441 175.277 177.584 0.224 0.000 1.134 53 A CA -1.748 50.397 52.037 0.179 0.000 0.827 53 A CB 0.379 19.446 19.000 0.111 0.000 1.136 53 A HN 0.398 nan 8.150 nan 0.000 0.493 54 P HA 0.035 nan 4.420 nan 0.000 0.265 54 P C -0.792 176.467 177.300 -0.067 0.000 1.193 54 P CA 0.113 63.115 63.100 -0.163 0.000 0.765 54 P CB 0.396 32.000 31.700 -0.161 0.000 0.823 55 D N 3.044 123.375 120.400 -0.115 0.000 2.338 55 D HA 0.050 4.690 4.640 0.000 0.000 0.255 55 D C 0.570 176.857 176.300 -0.022 0.000 1.237 55 D CA 0.094 54.122 54.000 0.048 0.000 0.883 55 D CB 0.287 41.121 40.800 0.056 0.000 1.087 55 D HN 0.279 nan 8.370 nan 0.000 0.485 56 L N 3.952 125.150 121.223 -0.042 0.000 2.653 56 L HA 0.113 4.453 4.340 0.000 0.000 0.231 56 L C 0.778 177.405 176.870 -0.404 0.000 1.153 56 L CA 0.056 54.754 54.840 -0.238 0.000 0.933 56 L CB 0.044 41.910 42.059 -0.322 0.000 1.175 56 L HN 0.403 nan 8.230 nan 0.000 0.473 57 H N -0.011 119.111 119.070 0.085 0.000 2.505 57 H HA 0.298 4.854 4.556 0.000 0.000 0.260 57 H C -0.438 174.909 175.328 0.032 0.000 1.168 57 H CA -0.549 55.537 56.048 0.063 0.000 0.945 57 H CB 0.699 30.521 29.762 0.100 0.000 1.800 57 H HN 0.063 nan 8.280 nan 0.000 0.586 58 L N 1.422 122.668 121.223 0.037 0.000 2.313 58 L HA 0.133 4.473 4.340 0.000 0.000 0.282 58 L C 1.767 178.632 176.870 -0.008 0.000 1.092 58 L CA 0.306 55.133 54.840 -0.022 0.000 0.831 58 L CB 0.848 42.802 42.059 -0.174 0.000 1.159 58 L HN 0.322 nan 8.230 nan 0.000 0.442 59 K N 2.593 123.001 120.400 0.013 0.000 2.074 59 K HA -0.208 4.112 4.320 0.000 0.000 0.209 59 K C 1.204 177.801 176.600 -0.005 0.000 1.048 59 K CA 1.990 58.282 56.287 0.008 0.000 0.926 59 K CB -1.112 31.394 32.500 0.009 0.000 0.713 59 K HN 0.900 nan 8.250 nan 0.000 0.444 60 D N -2.137 118.261 120.400 -0.004 0.000 2.363 60 D HA 0.159 4.799 4.640 0.000 0.000 0.226 60 D C 1.135 177.404 176.300 -0.052 0.000 1.020 60 D CA 0.768 54.766 54.000 -0.004 0.000 0.892 60 D CB -0.473 40.356 40.800 0.049 0.000 0.900 60 D HN 0.761 nan 8.370 nan 0.000 0.531 61 G N -0.570 108.174 108.800 -0.093 0.000 2.179 61 G HA2 -0.177 3.784 3.960 0.000 0.000 0.257 61 G HA3 -0.177 3.784 3.960 0.000 0.000 0.257 61 G C 0.622 175.327 174.900 -0.324 0.000 1.010 61 G CA 0.140 45.147 45.100 -0.156 0.000 0.736 61 G HN 0.796 nan 8.290 nan 0.000 0.513 62 G N -1.766 106.833 108.800 -0.335 0.000 2.572 62 G HA2 0.511 4.471 3.960 0.000 0.000 0.261 62 G HA3 0.511 4.471 3.960 0.000 0.000 0.261 62 G C -0.050 174.518 174.900 -0.554 0.000 1.197 62 G CA -0.411 44.417 45.100 -0.453 0.000 0.870 62 G HN 0.592 nan 8.290 nan 0.000 0.548 63 H N 0.187 119.105 119.070 -0.253 0.000 2.528 63 H HA 0.162 4.718 4.556 0.000 0.000 0.256 63 H C -0.238 174.990 175.328 -0.166 0.000 1.204 63 H CA -0.396 55.513 56.048 -0.232 0.000 0.955 63 H CB 0.350 30.062 29.762 -0.083 0.000 1.817 63 H HN 0.681 nan 8.280 nan 0.000 0.579 64 Y N -1.276 119.042 120.300 0.031 0.000 2.467 64 Y HA 0.398 4.948 4.550 0.000 0.000 0.250 64 Y C 0.402 176.344 175.900 0.071 0.000 1.155 64 Y CA -0.894 57.253 58.100 0.079 0.000 1.249 64 Y CB 0.248 38.751 38.460 0.072 0.000 1.146 64 Y HN -0.072 nan 8.280 nan 0.000 0.524 65 R N 0.418 120.845 120.500 -0.121 0.000 2.621 65 R HA 0.536 4.876 4.340 0.000 0.000 0.292 65 R C -2.167 173.980 176.300 -0.255 0.000 0.969 65 R CA -0.614 55.495 56.100 0.017 0.000 0.887 65 R CB 1.369 31.704 30.300 0.059 0.000 1.180 65 R HN 0.118 nan 8.270 nan 0.000 0.450 66 Y N 2.500 122.900 120.300 0.167 0.000 2.512 66 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 66 Y C -0.039 175.920 175.900 0.098 0.000 0.990 66 Y CA -0.831 57.332 58.100 0.105 0.000 1.033 66 Y CB 1.957 40.454 38.460 0.063 0.000 1.259 66 Y HN 0.575 nan 8.280 nan 0.000 0.461 67 R N 0.572 121.146 120.500 0.123 0.000 2.728 67 R HA 0.773 5.113 4.340 0.000 0.000 0.274 67 R C -1.746 174.488 176.300 -0.110 0.000 1.030 67 R CA -1.235 54.793 56.100 -0.120 0.000 0.876 67 R CB 2.083 32.158 30.300 -0.375 0.000 1.259 67 R HN 0.775 nan 8.270 nan 0.000 0.468 68 R N -0.298 120.085 120.500 -0.196 0.000 2.905 68 R HA 0.485 4.825 4.340 0.000 0.000 0.260 68 R C -1.246 175.023 176.300 -0.052 0.000 1.086 68 R CA -1.000 55.052 56.100 -0.081 0.000 0.978 68 R CB 2.210 32.432 30.300 -0.130 0.000 1.215 68 R HN 0.691 nan 8.270 nan 0.000 0.480 69 H N -0.588 118.454 119.070 -0.047 0.000 2.947 69 H HA 0.497 5.054 4.556 0.000 0.000 0.354 69 H C -1.585 173.761 175.328 0.030 0.000 1.085 69 H CA -0.627 55.380 56.048 -0.068 0.000 1.253 69 H CB 2.241 32.055 29.762 0.086 0.000 1.757 69 H HN 0.805 nan 8.280 nan 0.000 0.523 70 G N 2.310 110.858 108.800 -0.421 0.000 2.706 70 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 70 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 70 G C -1.342 173.259 174.900 -0.498 0.000 1.403 70 G CA -0.334 44.522 45.100 -0.405 0.000 0.954 70 G HN 0.688 nan 8.290 nan 0.000 0.500 71 C N 0.104 118.964 119.300 -0.733 0.000 2.614 71 C HA 0.954 5.414 4.460 0.000 0.000 0.320 71 C C -0.745 173.748 174.990 -0.827 0.000 1.200 71 C CA -0.498 58.205 59.018 -0.525 0.000 1.700 71 C CB 0.697 28.062 27.740 -0.626 0.000 2.275 71 C HN 0.614 nan 8.230 nan 0.000 0.492 75 T N 4.856 119.420 114.554 0.017 0.000 2.767 75 T HA 0.348 4.698 4.350 0.000 0.000 0.284 75 T C 1.194 175.900 174.700 0.010 0.000 0.973 75 T CA -0.414 61.678 62.100 -0.013 0.000 0.996 75 T CB 0.758 69.619 68.868 -0.012 0.000 0.927 75 T HN 0.580 nan 8.240 nan 0.000 0.456 76 L N 1.438 122.653 121.223 -0.013 0.000 2.131 76 L HA 0.102 4.442 4.340 0.000 0.000 0.206 76 L C 1.138 178.008 176.870 -0.001 0.000 1.087 76 L CA 1.004 55.847 54.840 0.005 0.000 0.767 76 L CB 0.104 42.149 42.059 -0.022 0.000 0.917 76 L HN 0.447 nan 8.230 nan 0.000 0.441 77 Q N 0.259 120.051 119.800 -0.013 0.000 2.263 77 Q HA 0.355 4.695 4.340 0.000 0.000 0.266 77 Q C -2.317 173.678 176.000 -0.008 0.000 1.002 77 Q CA -1.506 54.292 55.803 -0.008 0.000 0.790 77 Q CB 2.145 30.876 28.738 -0.012 0.000 1.272 77 Q HN -0.006 nan 8.270 nan 0.000 0.435 78 P HA 0.180 nan 4.420 nan 0.000 0.272 78 P C 0.109 177.414 177.300 0.008 0.000 1.223 78 P CA -0.257 62.845 63.100 0.003 0.000 0.784 78 P CB 0.612 32.316 31.700 0.006 0.000 0.923 79 G N 1.419 110.226 108.800 0.011 0.000 2.313 79 G HA2 0.279 4.239 3.960 0.000 0.000 0.250 79 G HA3 0.279 4.239 3.960 0.000 0.000 0.250 79 G C -0.456 174.458 174.900 0.023 0.000 1.281 79 G CA -0.057 45.054 45.100 0.018 0.000 0.917 79 G HN 0.706 nan 8.290 nan 0.000 0.501 80 Q N 1.193 121.012 119.800 0.032 0.000 2.386 80 Q HA 0.489 4.829 4.340 0.000 0.000 0.274 80 Q C -2.157 173.876 176.000 0.055 0.000 1.011 80 Q CA -0.904 54.922 55.803 0.039 0.000 0.867 80 Q CB 2.175 30.934 28.738 0.034 0.000 1.409 80 Q HN 0.505 nan 8.270 nan 0.000 0.395 81 L N 2.439 123.701 121.223 0.066 0.000 2.381 81 L HA 0.589 4.929 4.340 0.000 0.000 0.274 81 L C -1.480 175.470 176.870 0.134 0.000 0.988 81 L CA 0.151 55.048 54.840 0.096 0.000 0.824 81 L CB 2.024 44.121 42.059 0.063 0.000 1.263 81 L HN 0.702 nan 8.230 nan 0.000 0.410 82 E N 1.852 122.161 120.200 0.180 0.000 2.256 82 E HA 0.510 4.860 4.350 0.000 0.000 0.267 82 E C -0.797 175.957 176.600 0.257 0.000 0.892 82 E CA -0.831 55.675 56.400 0.176 0.000 0.775 82 E CB 1.749 31.519 29.700 0.116 0.000 1.207 82 E HN 0.697 nan 8.360 nan 0.000 0.420 83 T N -1.314 113.347 114.554 0.179 0.000 2.899 83 T HA 0.403 4.753 4.350 0.000 0.000 0.295 83 T C 0.304 174.991 174.700 -0.022 0.000 1.033 83 T CA -0.858 61.247 62.100 0.008 0.000 1.084 83 T CB 0.908 69.760 68.868 -0.026 0.000 0.979 83 T HN 0.264 nan 8.240 nan 0.000 0.532 84 V N 0.430 120.267 119.914 -0.128 0.000 2.864 84 V HA 0.539 4.659 4.120 0.000 0.000 0.314 84 V C -0.030 176.010 176.094 -0.090 0.000 1.073 84 V CA -1.386 60.890 62.300 -0.040 0.000 0.956 84 V CB 1.555 33.413 31.823 0.059 0.000 1.023 84 V HN 1.121 nan 8.190 nan 0.000 0.435 85 Q N 2.051 121.839 119.800 -0.020 0.000 2.304 85 Q HA -0.024 4.316 4.340 0.000 0.000 0.315 85 Q C 0.047 176.055 176.000 0.012 0.000 1.075 85 Q CA 0.280 56.091 55.803 0.013 0.000 0.988 85 Q CB 0.023 28.789 28.738 0.047 0.000 1.146 85 Q HN 1.022 nan 8.270 nan 0.000 0.383 86 H N 3.779 122.826 119.070 -0.037 0.000 3.173 86 H HA -0.065 4.491 4.556 0.000 0.000 0.311 86 H C -0.578 174.820 175.328 0.116 0.000 0.972 86 H CA 1.337 57.389 56.048 0.006 0.000 1.384 86 H CB 0.302 30.129 29.762 0.108 0.000 1.349 86 H HN 0.623 nan 8.280 nan 0.000 0.582 87 R N 3.105 123.319 120.500 -0.477 0.000 2.774 87 R HA 0.753 5.093 4.340 0.000 0.000 0.272 87 R C -1.120 174.520 176.300 -1.100 0.000 1.000 87 R CA -0.971 54.758 56.100 -0.619 0.000 0.906 87 R CB 1.201 31.250 30.300 -0.418 0.000 1.227 87 R HN 0.581 nan 8.270 nan 0.000 0.468 88 A N 1.382 123.174 122.820 -1.714 0.000 2.511 88 A HA 0.073 4.393 4.320 0.000 0.000 0.242 88 A C -0.439 176.854 177.584 -0.486 0.000 1.069 88 A CA 0.023 51.225 52.037 -1.392 0.000 0.763 88 A CB -0.223 17.897 19.000 -1.468 0.000 1.001 88 A HN 0.738 nan 8.150 nan 0.000 0.498 89 H N 1.889 120.712 119.070 -0.411 0.000 2.683 89 H HA 0.307 4.863 4.556 0.000 0.000 0.339 89 H C -0.585 174.718 175.328 -0.042 0.000 1.081 89 H CA -0.047 55.897 56.048 -0.174 0.000 1.432 89 H CB 0.447 30.122 29.762 -0.147 0.000 1.462 89 H HN 0.727 nan 8.280 nan 0.000 0.557 90 W N 6.549 127.438 121.300 -0.686 0.000 2.475 90 W HA 0.315 4.975 4.660 0.000 0.000 0.317 90 W C -1.384 174.765 176.519 -0.616 0.000 1.046 90 W CA -0.950 56.090 57.345 -0.509 0.000 1.215 90 W CB 1.459 30.746 29.460 -0.289 0.000 1.335 90 W HN 0.580 nan 8.180 nan 0.000 0.471 91 Q N 8.607 127.797 119.800 -1.018 0.000 2.381 91 Q HA 0.364 4.704 4.340 0.000 0.000 0.263 91 Q C -2.293 173.145 176.000 -0.937 0.000 1.030 91 Q CA -2.277 53.103 55.803 -0.704 0.000 0.772 91 Q CB 1.743 30.285 28.738 -0.326 0.000 1.232 91 Q HN 0.155 nan 8.270 nan 0.000 0.476 92 P HA 0.058 nan 4.420 nan 0.000 0.272 92 P C -0.015 177.133 177.300 -0.254 0.000 1.223 92 P CA -0.133 62.740 63.100 -0.379 0.000 0.784 92 P CB 1.151 32.849 31.700 -0.004 0.000 0.923 93 T N -0.360 114.079 114.554 -0.192 0.000 2.720 93 T HA -0.052 4.298 4.350 0.000 0.000 0.268 93 T C 1.086 175.744 174.700 -0.070 0.000 1.037 93 T CA 1.908 63.927 62.100 -0.135 0.000 1.144 93 T CB -0.543 68.270 68.868 -0.092 0.000 0.864 93 T HN 0.753 nan 8.240 nan 0.000 0.444 94 T N -0.870 113.657 114.554 -0.045 0.000 2.887 94 T HA 0.483 4.833 4.350 0.000 0.000 0.292 94 T C 0.762 175.463 174.700 0.002 0.000 1.087 94 T CA -0.847 61.254 62.100 0.001 0.000 1.009 94 T CB 1.220 70.071 68.868 -0.029 0.000 1.203 94 T HN 0.256 nan 8.240 nan 0.000 0.518 95 Y N 1.385 121.699 120.300 0.023 0.000 2.352 95 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 95 Y C 1.446 177.375 175.900 0.048 0.000 1.136 95 Y CA 1.326 59.450 58.100 0.041 0.000 1.227 95 Y CB -0.885 37.603 38.460 0.047 0.000 0.991 95 Y HN 0.630 nan 8.280 nan 0.000 0.545 96 N N 1.265 119.511 118.700 -0.757 0.000 2.295 96 N HA 0.234 4.974 4.740 0.000 0.000 0.221 96 N C -0.223 175.167 175.510 -0.201 0.000 1.129 96 N CA 0.289 53.050 53.050 -0.481 0.000 0.836 96 N CB -0.189 37.910 38.487 -0.647 0.000 1.040 96 N HN 0.408 nan 8.380 nan 0.000 0.494 97 A N 0.789 123.544 122.820 -0.108 0.000 2.396 97 A HA 0.357 4.677 4.320 0.000 0.000 0.279 97 A C 1.112 178.731 177.584 0.059 0.000 1.165 97 A CA -0.539 51.491 52.037 -0.012 0.000 0.824 97 A CB -0.042 18.963 19.000 0.007 0.000 1.100 97 A HN 0.351 nan 8.150 nan 0.000 0.516 98 L N 1.955 123.218 121.223 0.066 0.000 2.240 98 L HA 0.050 4.390 4.340 0.000 0.000 0.211 98 L C 1.138 178.106 176.870 0.163 0.000 1.106 98 L CA 0.731 55.626 54.840 0.091 0.000 0.793 98 L CB -0.189 41.906 42.059 0.061 0.000 0.927 98 L HN 0.828 nan 8.230 nan 0.000 0.446 99 H N -0.090 119.020 119.070 0.067 0.000 2.771 99 H HA 0.478 5.034 4.556 0.000 0.000 0.361 99 H C -0.745 174.655 175.328 0.120 0.000 1.108 99 H CA 0.313 56.417 56.048 0.093 0.000 1.201 99 H CB 2.141 31.931 29.762 0.046 0.000 1.681 99 H HN 0.067 nan 8.280 nan 0.000 0.534 100 G N 1.677 110.332 108.800 -0.243 0.000 3.367 100 G HA2 0.391 4.351 3.960 0.000 0.000 0.686 100 G HA3 0.391 4.351 3.960 0.000 0.000 0.686 100 G C -0.536 174.340 174.900 -0.041 0.000 1.146 100 G CA -0.340 44.688 45.100 -0.120 0.000 0.913 100 G HN 1.103 nan 8.290 nan 0.000 0.554 104 R N 2.940 123.218 120.500 -0.370 0.000 2.628 104 R HA 0.464 4.804 4.340 0.000 0.000 0.288 104 R C -1.446 174.420 176.300 -0.723 0.000 0.980 104 R CA -0.635 55.089 56.100 -0.627 0.000 0.891 104 R CB 1.367 31.094 30.300 -0.956 0.000 1.188 104 R HN 0.314 nan 8.270 nan 0.000 0.450 105 W N 3.198 124.205 121.300 -0.489 0.000 2.335 105 W HA 0.396 5.056 4.660 0.000 0.000 0.307 105 W C -0.533 175.779 176.519 -0.345 0.000 1.117 105 W CA -0.090 57.082 57.345 -0.289 0.000 1.228 105 W CB 0.601 30.011 29.460 -0.083 0.000 1.240 105 W HN 0.364 nan 8.180 nan 0.000 0.468 106 F N 1.378 121.559 119.950 0.384 0.000 2.557 106 F HA 0.377 4.904 4.527 0.000 0.000 0.336 106 F C 0.798 176.850 175.800 0.420 0.000 1.058 106 F CA -1.401 56.795 58.000 0.327 0.000 0.988 106 F CB 0.752 39.870 39.000 0.197 0.000 1.275 106 F HN 0.077 nan 8.300 nan 0.000 0.488 107 E N 2.644 123.106 120.200 0.436 0.000 2.354 107 E HA 0.200 4.550 4.350 0.000 0.000 0.269 107 E C -2.374 174.272 176.600 0.076 0.000 1.036 107 E CA -1.734 54.787 56.400 0.202 0.000 0.876 107 E CB 0.289 30.055 29.700 0.109 0.000 1.009 107 E HN 0.142 nan 8.360 nan 0.000 0.416 108 P HA 0.101 nan 4.420 nan 0.000 0.274 108 P C 0.150 177.332 177.300 -0.198 0.000 1.237 108 P CA -0.221 62.652 63.100 -0.379 0.000 0.793 108 P CB 0.727 32.051 31.700 -0.628 0.000 0.977 109 L N 0.538 121.643 121.223 -0.197 0.000 2.473 109 L HA 0.081 4.421 4.340 0.000 0.000 0.268 109 L C 1.448 178.163 176.870 -0.258 0.000 1.215 109 L CA -0.127 54.569 54.840 -0.241 0.000 0.823 109 L CB -0.145 41.749 42.059 -0.274 0.000 1.099 109 L HN 0.450 nan 8.230 nan 0.000 0.483 110 S N 1.467 116.980 115.700 -0.312 0.000 2.544 110 S HA -0.085 4.385 4.470 0.000 0.000 0.290 110 S C 1.197 175.609 174.600 -0.314 0.000 1.276 110 S CA -0.263 57.759 58.200 -0.296 0.000 1.075 110 S CB 0.104 63.061 63.200 -0.406 0.000 0.849 110 S HN 0.779 nan 8.310 nan 0.000 0.494 111 N N 3.318 121.917 118.700 -0.169 0.000 2.149 111 N HA -0.143 4.597 4.740 0.000 0.000 0.188 111 N C 0.819 176.316 175.510 -0.020 0.000 1.019 111 N CA 0.898 53.911 53.050 -0.063 0.000 0.857 111 N CB -0.066 38.408 38.487 -0.022 0.000 0.997 111 N HN 0.867 nan 8.380 nan 0.000 0.426 115 H N 2.032 121.013 119.070 -0.150 0.000 2.539 115 H HA 0.492 5.048 4.556 0.000 0.000 0.269 115 H C 0.550 175.880 175.328 0.004 0.000 0.980 115 H CA 0.089 56.120 56.048 -0.029 0.000 1.152 115 H CB 0.258 30.001 29.762 -0.031 0.000 1.407 115 H HN 0.195 nan 8.280 nan 0.000 0.564 116 L N 1.665 122.931 121.223 0.072 0.000 2.456 116 L HA 0.030 4.370 4.340 0.000 0.000 0.272 116 L C -0.999 175.913 176.870 0.070 0.000 1.189 116 L CA -1.407 53.480 54.840 0.078 0.000 0.846 116 L CB 0.686 42.801 42.059 0.093 0.000 1.111 116 L HN 0.078 nan 8.230 nan 0.000 0.475 117 P HA -0.212 nan 4.420 nan 0.000 0.216 117 P C 1.614 178.853 177.300 -0.101 0.000 1.153 117 P CA 1.603 64.680 63.100 -0.038 0.000 0.858 117 P CB 0.074 31.731 31.700 -0.072 0.000 0.789 118 S N -1.846 113.737 115.700 -0.195 0.000 2.399 118 S HA -0.205 4.265 4.470 0.000 0.000 0.231 118 S C 2.004 176.530 174.600 -0.123 0.000 1.022 118 S CA 0.613 58.555 58.200 -0.430 0.000 0.983 118 S CB -1.660 61.102 63.200 -0.729 0.000 0.803 118 S HN 0.310 nan 8.310 nan 0.000 0.480 119 W N 2.301 123.525 121.300 -0.127 0.000 2.380 119 W HA -0.076 4.584 4.660 -0.000 0.000 0.317 119 W C 2.243 178.697 176.519 -0.109 0.000 1.196 119 W CA 1.424 58.727 57.345 -0.070 0.000 1.307 119 W CB -0.712 28.696 29.460 -0.087 0.000 1.157 119 W HN 0.386 nan 8.180 nan 0.000 0.483 120 S N 0.934 116.655 115.700 0.035 0.000 2.374 120 S HA -0.220 4.250 4.470 0.000 0.000 0.227 120 S C 2.016 176.543 174.600 -0.121 0.000 1.037 120 S CA 1.911 60.063 58.200 -0.080 0.000 1.024 120 S CB -0.776 62.422 63.200 -0.004 0.000 0.861 120 S HN 0.392 nan 8.310 nan 0.000 0.456 121 A N 1.007 123.766 122.820 -0.101 0.000 1.898 121 A HA -0.027 4.293 4.320 0.000 0.000 0.216 121 A C 2.106 179.652 177.584 -0.063 0.000 1.181 121 A CA 1.349 53.334 52.037 -0.086 0.000 0.620 121 A CB -0.663 18.264 19.000 -0.121 0.000 0.819 121 A HN 0.422 nan 8.150 nan 0.000 0.442 122 L N -0.725 120.464 121.223 -0.056 0.000 1.976 122 L HA -0.110 4.230 4.340 0.000 0.000 0.209 122 L C 2.218 179.014 176.870 -0.125 0.000 1.071 122 L CA 1.845 56.673 54.840 -0.019 0.000 0.746 122 L CB -0.662 41.413 42.059 0.025 0.000 0.890 122 L HN 0.271 nan 8.230 nan 0.000 0.432 123 L N -1.333 119.731 121.223 -0.265 0.000 2.046 123 L HA -0.157 4.183 4.340 0.000 0.000 0.208 123 L C 2.429 179.290 176.870 -0.015 0.000 1.077 123 L CA 1.304 56.028 54.840 -0.193 0.000 0.747 123 L CB -0.832 40.942 42.059 -0.475 0.000 0.896 123 L HN 0.102 nan 8.230 nan 0.000 0.432 124 V N -0.644 119.236 119.914 -0.057 0.000 2.307 124 V HA -0.260 3.860 4.120 0.000 0.000 0.245 124 V C 2.646 178.724 176.094 -0.026 0.000 1.045 124 V CA 1.590 63.890 62.300 0.001 0.000 1.024 124 V CB -1.036 30.779 31.823 -0.013 0.000 0.651 124 V HN 0.485 nan 8.190 nan 0.000 0.449 125 A N -0.301 122.475 122.820 -0.073 0.000 1.902 125 A HA -0.145 4.175 4.320 0.000 0.000 0.217 125 A C 2.207 179.649 177.584 -0.235 0.000 1.181 125 A CA 1.735 53.701 52.037 -0.119 0.000 0.623 125 A CB -0.509 18.432 19.000 -0.099 0.000 0.818 125 A HN 0.505 nan 8.150 nan 0.000 0.443 126 L N -0.896 120.151 121.223 -0.295 0.000 2.056 126 L HA -0.083 4.257 4.340 0.000 0.000 0.207 126 L C 2.845 179.214 176.870 -0.835 0.000 1.078 126 L CA 1.020 55.467 54.840 -0.656 0.000 0.749 126 L CB -0.842 40.889 42.059 -0.547 0.000 0.901 126 L HN 0.484 nan 8.230 nan 0.000 0.433 127 G N -0.400 108.178 108.800 -0.370 0.000 2.422 127 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 127 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 127 G C 1.432 176.422 174.900 0.150 0.000 1.146 127 G CA 0.526 45.578 45.100 -0.080 0.000 0.769 127 G HN 0.393 nan 8.290 nan 0.000 0.547 128 E N -0.295 119.916 120.200 0.019 0.000 2.110 128 E HA -0.047 4.304 4.350 0.000 0.000 0.193 128 E C 2.386 178.945 176.600 -0.069 0.000 0.988 128 E CA 0.539 56.951 56.400 0.020 0.000 0.804 128 E CB -0.141 29.545 29.700 -0.024 0.000 0.745 128 E HN 0.446 nan 8.360 nan 0.000 0.458 129 L N 0.170 121.236 121.223 -0.262 0.000 2.005 129 L HA -0.175 4.165 4.340 0.000 0.000 0.207 129 L C 2.068 178.735 176.870 -0.338 0.000 1.072 129 L CA 1.281 55.907 54.840 -0.357 0.000 0.744 129 L CB -0.165 41.560 42.059 -0.556 0.000 0.895 129 L HN 0.050 nan 8.230 nan 0.000 0.433 130 F N 0.626 120.330 119.950 -0.410 0.000 2.202 130 F HA -0.149 4.378 4.527 0.000 0.000 0.301 130 F C 2.650 178.386 175.800 -0.106 0.000 1.082 130 F CA 0.873 58.470 58.000 -0.671 0.000 1.313 130 F CB -1.345 36.996 39.000 -1.098 0.000 1.024 130 F HN 0.184 nan 8.300 nan 0.000 0.495 131 A N -0.381 122.676 122.820 0.394 0.000 2.067 131 A HA -0.118 4.202 4.320 0.000 0.000 0.219 131 A C 2.251 179.928 177.584 0.156 0.000 1.158 131 A CA 0.997 53.251 52.037 0.360 0.000 0.661 131 A CB -0.402 18.751 19.000 0.256 0.000 0.801 131 A HN 0.093 nan 8.150 nan 0.000 0.452 132 K N -0.276 120.167 120.400 0.073 0.000 2.288 132 K HA 0.065 4.385 4.320 0.000 0.000 0.201 132 K C 1.600 178.234 176.600 0.056 0.000 1.048 132 K CA 0.699 57.007 56.287 0.034 0.000 0.956 132 K CB -0.297 32.193 32.500 -0.016 0.000 0.746 132 K HN 0.556 nan 8.250 nan 0.000 0.461 133 L N -0.795 120.475 121.223 0.078 0.000 2.145 133 L HA 0.049 4.389 4.340 0.000 0.000 0.201 133 L C 0.957 177.977 176.870 0.249 0.000 1.075 133 L CA 0.463 55.390 54.840 0.144 0.000 0.773 133 L CB 0.157 42.298 42.059 0.136 0.000 0.936 133 L HN -0.064 nan 8.230 nan 0.000 0.451 134 R N 0.068 120.780 120.500 0.353 0.000 2.531 134 R HA 0.467 4.807 4.340 0.000 0.000 0.293 134 R C -0.995 175.474 176.300 0.281 0.000 1.124 134 R CA -0.289 56.014 56.100 0.339 0.000 0.945 134 R CB 1.580 32.158 30.300 0.463 0.000 1.195 134 R HN 0.069 nan 8.270 nan 0.000 0.433 135 A N 5.739 128.627 122.820 0.113 0.000 2.492 135 A HA 0.369 4.689 4.320 0.000 0.000 0.254 135 A C -2.006 175.493 177.584 -0.142 0.000 1.091 135 A CA -0.896 51.129 52.037 -0.020 0.000 0.768 135 A CB -0.123 18.862 19.000 -0.024 0.000 1.028 135 A HN 0.481 nan 8.150 nan 0.000 0.498 136 P HA 0.206 nan 4.420 nan 0.000 0.279 136 P C -0.580 176.567 177.300 -0.255 0.000 1.252 136 P CA -0.546 62.251 63.100 -0.504 0.000 0.811 136 P CB 0.559 31.523 31.700 -1.227 0.000 1.035 137 Q N 1.015 120.736 119.800 -0.131 0.000 2.263 137 Q HA 0.246 4.586 4.340 0.000 0.000 0.289 137 Q C 1.308 177.271 176.000 -0.062 0.000 1.061 137 Q CA 1.745 57.512 55.803 -0.059 0.000 0.927 137 Q CB -1.059 27.673 28.738 -0.009 0.000 1.154 137 Q HN 0.839 nan 8.270 nan 0.000 0.378 138 G N 3.106 111.874 108.800 -0.054 0.000 2.166 138 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 138 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 138 G C 0.787 175.637 174.900 -0.083 0.000 0.986 138 G CA 0.604 45.677 45.100 -0.046 0.000 0.683 138 G HN 1.877 nan 8.290 nan 0.000 0.527 139 G N -1.416 107.298 108.800 -0.143 0.000 2.249 139 G HA2 -0.241 3.719 3.960 0.000 0.000 0.273 139 G HA3 -0.241 3.719 3.960 0.000 0.000 0.273 139 G C 0.173 174.940 174.900 -0.221 0.000 1.036 139 G CA 1.127 46.115 45.100 -0.186 0.000 0.824 139 G HN 1.072 nan 8.290 nan 0.000 0.504 140 R N -1.507 118.837 120.500 -0.260 0.000 2.534 140 R HA 0.542 4.882 4.340 0.000 0.000 0.301 140 R C -0.752 175.375 176.300 -0.289 0.000 0.961 140 R CA -0.769 55.176 56.100 -0.258 0.000 0.871 140 R CB 1.355 31.515 30.300 -0.233 0.000 1.170 140 R HN 0.267 nan 8.270 nan 0.000 0.446 141 W N 2.373 123.609 121.300 -0.108 0.000 2.520 141 W HA 0.348 5.008 4.660 0.000 0.000 0.323 141 W C -0.563 175.766 176.519 -0.318 0.000 1.062 141 W CA -0.699 56.637 57.345 -0.015 0.000 1.215 141 W CB 1.121 30.721 29.460 0.232 0.000 1.340 141 W HN 0.427 nan 8.180 nan 0.000 0.516 142 Y N 4.050 124.442 120.300 0.153 0.000 2.385 142 Y HA 0.482 5.032 4.550 0.000 0.000 0.341 142 Y C 0.178 176.040 175.900 -0.065 0.000 0.965 142 Y CA -0.613 57.298 58.100 -0.315 0.000 1.180 142 Y CB 0.461 38.386 38.460 -0.892 0.000 1.139 142 Y HN 0.075 nan 8.280 nan 0.000 0.502 143 I N 3.786 124.503 120.570 0.244 0.000 2.433 143 I HA 0.365 4.535 4.170 0.000 0.000 0.292 143 I C -0.540 175.859 176.117 0.470 0.000 1.001 143 I CA -0.749 60.633 61.300 0.138 0.000 1.119 143 I CB 1.824 39.725 38.000 -0.164 0.000 1.289 143 I HN 0.510 nan 8.210 nan 0.000 0.438 144 E N 4.782 125.198 120.200 0.359 0.000 2.199 144 E HA 0.718 5.068 4.350 0.000 0.000 0.269 144 E C -1.001 175.737 176.600 0.230 0.000 0.899 144 E CA -0.950 55.640 56.400 0.316 0.000 0.772 144 E CB 2.517 32.490 29.700 0.456 0.000 1.155 144 E HN 0.647 nan 8.360 nan 0.000 0.408 145 A N 3.344 126.253 122.820 0.149 0.000 2.318 145 A HA 0.456 4.776 4.320 0.000 0.000 0.317 145 A C -0.913 176.627 177.584 -0.074 0.000 1.159 145 A CA -0.684 51.476 52.037 0.205 0.000 0.799 145 A CB 0.591 19.905 19.000 0.523 0.000 1.194 145 A HN 0.674 nan 8.150 nan 0.000 0.479 146 H N 3.841 122.982 119.070 0.119 0.000 2.541 146 H HA 0.243 4.799 4.556 0.000 0.000 0.246 146 H C -2.749 172.435 175.328 -0.240 0.000 1.341 146 H CA -1.558 54.367 56.048 -0.206 0.000 1.469 146 H CB 0.970 30.501 29.762 -0.385 0.000 1.472 146 H HN 0.507 nan 8.280 nan 0.000 0.503 147 P HA 0.075 nan 4.420 nan 0.000 0.268 147 P C -0.582 176.589 177.300 -0.215 0.000 1.204 147 P CA 0.187 63.265 63.100 -0.037 0.000 0.768 147 P CB 0.611 32.009 31.700 -0.503 0.000 0.842 148 F N 1.876 122.013 119.950 0.312 0.000 2.551 148 F HA 0.529 5.056 4.527 0.000 0.000 0.316 148 F C 0.886 176.900 175.800 0.356 0.000 1.089 148 F CA -0.723 57.423 58.000 0.244 0.000 0.915 148 F CB 2.548 41.674 39.000 0.211 0.000 1.186 148 F HN 0.180 nan 8.300 nan 0.000 0.456 149 R N 3.639 124.436 120.500 0.495 0.000 2.534 149 R HA 0.702 5.042 4.340 0.000 0.000 0.301 149 R C -1.914 174.634 176.300 0.414 0.000 0.961 149 R CA -0.557 55.780 56.100 0.395 0.000 0.871 149 R CB 1.022 31.452 30.300 0.216 0.000 1.170 149 R HN 0.536 nan 8.270 nan 0.000 0.446 150 I N 4.597 125.364 120.570 0.328 0.000 2.406 150 I HA 0.271 4.441 4.170 0.000 0.000 0.290 150 I C -0.154 176.144 176.117 0.301 0.000 0.999 150 I CA -0.816 60.668 61.300 0.308 0.000 1.124 150 I CB 1.093 39.205 38.000 0.187 0.000 1.289 150 I HN 0.791 nan 8.210 nan 0.000 0.441 151 D N 3.049 123.653 120.400 0.341 0.000 2.666 151 D HA 0.377 5.017 4.640 0.000 0.000 0.252 151 D C 0.559 176.980 176.300 0.201 0.000 1.143 151 D CA -0.283 53.889 54.000 0.286 0.000 1.096 151 D CB 0.806 41.800 40.800 0.322 0.000 1.260 151 D HN 0.428 nan 8.370 nan 0.000 0.633 152 T N -3.863 110.785 114.554 0.156 0.000 3.215 152 T HA 0.228 4.578 4.350 0.000 0.000 0.271 152 T C 0.289 175.053 174.700 0.107 0.000 1.012 152 T CA -0.507 61.641 62.100 0.080 0.000 0.899 152 T CB -0.374 68.519 68.868 0.040 0.000 1.089 152 T HN 0.355 nan 8.240 nan 0.000 0.552 153 E N 1.482 121.798 120.200 0.194 0.000 2.480 153 E HA 0.405 4.755 4.350 0.000 0.000 0.258 153 E C 1.466 178.177 176.600 0.185 0.000 0.984 153 E CA 1.403 57.921 56.400 0.196 0.000 0.930 153 E CB -0.415 29.437 29.700 0.254 0.000 0.936 153 E HN 0.498 nan 8.360 nan 0.000 0.466 154 G N 2.777 111.649 108.800 0.120 0.000 2.217 154 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 154 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 154 G C 0.954 175.880 174.900 0.043 0.000 0.990 154 G CA 0.367 45.520 45.100 0.088 0.000 0.627 154 G HN 1.658 nan 8.290 nan 0.000 0.522 155 G N -2.391 106.426 108.800 0.027 0.000 2.436 155 G HA2 0.114 4.074 3.960 0.000 0.000 0.204 155 G HA3 0.114 4.074 3.960 0.000 0.000 0.204 155 G C 0.173 175.046 174.900 -0.046 0.000 1.026 155 G CA 0.537 45.634 45.100 -0.005 0.000 0.658 155 G HN 1.715 nan 8.290 nan 0.000 0.499 156 V N 1.737 121.588 119.914 -0.105 0.000 2.524 156 V HA 0.730 4.850 4.120 0.000 0.000 0.297 156 V C 0.631 176.467 176.094 -0.430 0.000 1.035 156 V CA -0.215 61.970 62.300 -0.191 0.000 0.867 156 V CB 1.291 33.011 31.823 -0.173 0.000 1.004 156 V HN 1.001 nan 8.190 nan 0.000 0.426 157 G N 4.212 112.798 108.800 -0.357 0.000 2.372 157 G HA2 0.671 4.631 3.960 0.000 0.000 0.283 157 G HA3 0.671 4.631 3.960 0.000 0.000 0.283 157 G C -0.412 174.228 174.900 -0.434 0.000 1.177 157 G CA -0.515 44.286 45.100 -0.498 0.000 0.842 157 G HN 0.658 nan 8.290 nan 0.000 0.503 158 R N 2.660 122.860 120.500 -0.499 0.000 2.628 158 R HA 0.441 4.782 4.340 0.000 0.000 0.288 158 R C -2.481 173.808 176.300 -0.018 0.000 0.980 158 R CA -1.518 54.471 56.100 -0.185 0.000 0.891 158 R CB 2.956 33.164 30.300 -0.154 0.000 1.188 158 R HN 0.436 nan 8.270 nan 0.000 0.450 159 P HA 0.167 nan 4.420 nan 0.000 0.282 159 P C -0.728 176.467 177.300 -0.176 0.000 1.287 159 P CA -0.345 62.652 63.100 -0.171 0.000 0.792 159 P CB 1.233 32.830 31.700 -0.172 0.000 1.163 160 T N -0.611 113.762 114.554 -0.302 0.000 2.952 160 T HA 0.536 4.886 4.350 0.000 0.000 0.305 160 T C -2.689 171.817 174.700 -0.323 0.000 1.064 160 T CA -1.754 60.199 62.100 -0.246 0.000 1.008 160 T CB 0.435 69.218 68.868 -0.142 0.000 1.078 160 T HN 0.176 nan 8.240 nan 0.000 0.459 161 P HA 0.283 nan 4.420 nan 0.000 0.271 161 P C -0.530 176.567 177.300 -0.337 0.000 1.244 161 P CA -0.334 62.517 63.100 -0.414 0.000 0.793 161 P CB 0.412 31.738 31.700 -0.622 0.000 0.984 162 E N 0.092 120.177 120.200 -0.192 0.000 2.283 162 E HA 0.455 4.805 4.350 0.000 0.000 0.278 162 E C 0.459 177.024 176.600 -0.058 0.000 1.027 162 E CA -0.073 56.264 56.400 -0.105 0.000 0.843 162 E CB 0.544 30.206 29.700 -0.064 0.000 1.062 162 E HN 0.720 nan 8.360 nan 0.000 0.401 163 G N 1.652 110.444 108.800 -0.013 0.000 2.760 163 G HA2 -0.090 3.870 3.960 0.000 0.000 0.246 163 G HA3 -0.090 3.870 3.960 0.000 0.000 0.246 163 G C -0.378 174.578 174.900 0.093 0.000 1.359 163 G CA -0.637 44.472 45.100 0.015 0.000 0.861 163 G HN 0.739 nan 8.290 nan 0.000 0.541 164 A N 1.474 124.314 122.820 0.033 0.000 2.440 164 A HA 0.690 5.010 4.320 0.000 0.000 0.251 164 A C 0.537 178.137 177.584 0.026 0.000 1.089 164 A CA 1.116 53.141 52.037 -0.020 0.000 0.779 164 A CB -0.002 18.985 19.000 -0.022 0.000 1.022 164 A HN 2.250 nan 8.150 nan 0.000 0.492 165 H N 0.507 119.497 119.070 -0.133 0.000 3.003 165 H HA 0.558 5.114 4.556 0.000 0.000 0.327 165 H C -1.299 173.984 175.328 -0.076 0.000 1.353 165 H CA -1.040 54.948 56.048 -0.101 0.000 1.142 165 H CB 0.691 30.384 29.762 -0.115 0.000 1.864 165 H HN 0.675 nan 8.280 nan 0.000 0.529 166 R N 0.158 120.663 120.500 0.009 0.000 2.668 166 R HA 0.207 4.547 4.340 0.000 0.000 0.279 166 R C -0.389 176.023 176.300 0.187 0.000 0.976 166 R CA -0.624 55.476 56.100 -0.000 0.000 0.978 166 R CB 1.104 31.275 30.300 -0.216 0.000 1.133 166 R HN 0.608 nan 8.270 nan 0.000 0.484 167 D N 0.305 120.828 120.400 0.205 0.000 2.348 167 D HA 0.102 4.742 4.640 0.000 0.000 0.211 167 D C 0.893 177.309 176.300 0.193 0.000 0.998 167 D CA 0.851 54.996 54.000 0.242 0.000 0.873 167 D CB 0.419 41.376 40.800 0.261 0.000 0.925 167 D HN 0.879 nan 8.370 nan 0.000 0.524 168 G N 0.226 109.125 108.800 0.166 0.000 2.137 168 G HA2 -0.193 3.767 3.960 0.000 0.000 0.237 168 G HA3 -0.193 3.767 3.960 0.000 0.000 0.237 168 G C 0.401 175.398 174.900 0.161 0.000 1.002 168 G CA 0.537 45.754 45.100 0.194 0.000 0.702 168 G HN 0.504 nan 8.290 nan 0.000 0.515 169 V N -5.125 114.857 119.914 0.114 0.000 3.165 169 V HA 0.769 4.889 4.120 0.000 0.000 0.307 169 V C 0.899 176.984 176.094 -0.015 0.000 1.281 169 V CA 0.266 62.626 62.300 0.100 0.000 1.056 169 V CB 1.316 33.222 31.823 0.138 0.000 1.178 169 V HN -0.057 nan 8.190 nan 0.000 0.475 170 D N -0.791 119.577 120.400 -0.052 0.000 2.197 170 D HA 0.223 4.863 4.640 0.000 0.000 0.212 170 D C -0.436 175.334 176.300 -0.883 0.000 0.963 170 D CA 1.752 55.540 54.000 -0.353 0.000 0.864 170 D CB 0.450 41.209 40.800 -0.068 0.000 1.009 170 D HN 0.432 nan 8.370 nan 0.000 0.479 171 F N -0.166 119.577 119.950 -0.346 0.000 2.619 171 F HA 0.369 4.896 4.527 0.000 0.000 0.308 171 F C -0.416 175.105 175.800 -0.466 0.000 1.097 171 F CA -1.002 56.582 58.000 -0.692 0.000 0.953 171 F CB 2.065 39.946 39.000 -1.865 0.000 1.287 171 F HN -0.417 nan 8.300 nan 0.000 0.446 172 V N 1.579 121.401 119.914 -0.155 0.000 2.735 172 V HA 0.883 5.003 4.120 0.000 0.000 0.310 172 V C -0.825 175.357 176.094 0.146 0.000 1.061 172 V CA -0.944 61.384 62.300 0.047 0.000 0.913 172 V CB 1.836 33.672 31.823 0.022 0.000 1.005 172 V HN 0.918 nan 8.190 nan 0.000 0.428 173 A N 3.712 126.691 122.820 0.265 0.000 2.319 173 A HA 0.836 5.156 4.320 0.000 0.000 0.310 173 A C -0.991 176.725 177.584 0.220 0.000 1.152 173 A CA -0.522 51.674 52.037 0.265 0.000 0.783 173 A CB 1.538 20.722 19.000 0.306 0.000 1.184 173 A HN 0.689 nan 8.150 nan 0.000 0.474 174 V N 3.634 123.653 119.914 0.176 0.000 2.347 174 V HA 0.356 4.476 4.120 0.000 0.000 0.280 174 V C -0.171 176.041 176.094 0.196 0.000 1.021 174 V CA -0.487 61.934 62.300 0.201 0.000 0.847 174 V CB 1.233 33.162 31.823 0.176 0.000 0.990 174 V HN 0.621 nan 8.190 nan 0.000 0.444 175 V N 5.701 125.736 119.914 0.201 0.000 2.394 175 V HA 0.390 4.510 4.120 0.000 0.000 0.282 175 V C -0.314 175.833 176.094 0.088 0.000 1.031 175 V CA -0.543 61.846 62.300 0.149 0.000 0.881 175 V CB 1.461 33.381 31.823 0.160 0.000 0.982 175 V HN 0.714 nan 8.190 nan 0.000 0.451 176 F N 5.709 125.602 119.950 -0.095 0.000 2.411 176 F HA 0.461 4.988 4.527 0.000 0.000 0.355 176 F C 0.815 176.347 175.800 -0.447 0.000 1.117 176 F CA -0.452 57.443 58.000 -0.175 0.000 1.139 176 F CB 0.796 39.734 39.000 -0.102 0.000 1.120 176 F HN 0.320 nan 8.300 nan 0.000 0.493 177 I N 3.898 123.746 120.570 -1.204 0.000 2.810 177 I HA 0.351 4.522 4.170 0.000 0.000 0.262 177 I C 1.130 176.448 176.117 -1.333 0.000 1.131 177 I CA 0.867 61.329 61.300 -1.397 0.000 1.453 177 I CB -0.840 36.298 38.000 -1.437 0.000 1.161 177 I HN 0.690 nan 8.210 nan 0.000 0.444 178 G N 1.391 109.280 108.800 -1.518 0.000 2.338 178 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 178 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 178 G C -1.227 173.390 174.900 -0.472 0.000 1.461 178 G CA -0.830 43.721 45.100 -0.916 0.000 0.817 178 G HN 0.320 nan 8.290 nan 0.000 0.556 179 R N -0.830 119.647 120.500 -0.038 0.000 2.664 179 R HA 0.749 5.089 4.340 0.000 0.000 0.266 179 R C -1.321 174.983 176.300 0.006 0.000 1.046 179 R CA -0.943 55.209 56.100 0.086 0.000 0.885 179 R CB 1.569 32.019 30.300 0.249 0.000 1.254 179 R HN 1.027 nan 8.270 nan 0.000 0.465 180 Q N 0.473 120.205 119.800 -0.113 0.000 2.426 180 Q HA 0.483 4.823 4.340 0.000 0.000 0.278 180 Q C -0.030 175.871 176.000 -0.165 0.000 1.007 180 Q CA -0.688 55.026 55.803 -0.149 0.000 0.850 180 Q CB 1.936 30.552 28.738 -0.204 0.000 1.427 180 Q HN 1.090 nan 8.270 nan 0.000 0.391 181 G N 0.097 108.841 108.800 -0.094 0.000 2.168 181 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 181 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 181 G C 0.008 174.882 174.900 -0.043 0.000 0.997 181 G CA 0.558 45.616 45.100 -0.070 0.000 0.708 181 G HN 1.490 nan 8.290 nan 0.000 0.520 182 V N -4.375 115.522 119.914 -0.029 0.000 3.007 182 V HA 0.914 5.034 4.120 0.000 0.000 0.311 182 V C -0.049 176.041 176.094 -0.007 0.000 1.120 182 V CA -1.801 60.492 62.300 -0.011 0.000 0.980 182 V CB 1.859 33.686 31.823 0.007 0.000 1.033 182 V HN 0.327 nan 8.190 nan 0.000 0.429 183 R N 0.904 121.397 120.500 -0.010 0.000 2.787 183 R HA 0.822 5.162 4.340 0.000 0.000 0.271 183 R C 0.551 176.839 176.300 -0.019 0.000 0.993 183 R CA 0.177 56.267 56.100 -0.015 0.000 0.993 183 R CB 1.754 32.042 30.300 -0.019 0.000 1.155 183 R HN 1.752 nan 8.270 nan 0.000 0.486 184 G N 0.008 108.792 108.800 -0.026 0.000 2.542 184 G HA2 -0.089 3.871 3.960 0.000 0.000 0.235 184 G HA3 -0.089 3.871 3.960 0.000 0.000 0.235 184 G C 0.392 175.273 174.900 -0.032 0.000 1.286 184 G CA 0.092 45.171 45.100 -0.035 0.000 0.904 184 G HN 1.268 nan 8.290 nan 0.000 0.577 185 G N -0.457 108.322 108.800 -0.035 0.000 2.273 185 G HA2 -0.011 3.949 3.960 0.000 0.000 0.280 185 G HA3 -0.011 3.949 3.960 0.000 0.000 0.280 185 G C 0.227 175.088 174.900 -0.066 0.000 1.047 185 G CA 1.823 46.907 45.100 -0.026 0.000 0.869 185 G HN 1.430 nan 8.290 nan 0.000 0.502 186 E N 0.344 120.485 120.200 -0.098 0.000 2.283 186 E HA 0.470 4.820 4.350 0.000 0.000 0.278 186 E C 0.297 176.759 176.600 -0.229 0.000 1.027 186 E CA -0.330 55.974 56.400 -0.159 0.000 0.843 186 E CB 0.551 30.172 29.700 -0.132 0.000 1.062 186 E HN 0.152 nan 8.360 nan 0.000 0.401 187 T N 4.087 118.397 114.554 -0.406 0.000 2.889 187 T HA 0.423 4.773 4.350 0.000 0.000 0.291 187 T C -0.489 173.838 174.700 -0.622 0.000 0.995 187 T CA -0.546 61.233 62.100 -0.534 0.000 1.092 187 T CB 0.734 69.098 68.868 -0.840 0.000 0.954 187 T HN 0.353 nan 8.240 nan 0.000 0.506 188 R N 1.295 121.541 120.500 -0.423 0.000 2.621 188 R HA 0.709 5.049 4.340 0.000 0.000 0.292 188 R C -1.292 174.762 176.300 -0.409 0.000 0.969 188 R CA -0.646 55.189 56.100 -0.442 0.000 0.887 188 R CB 1.707 31.863 30.300 -0.239 0.000 1.180 188 R HN 0.404 nan 8.270 nan 0.000 0.450 189 V N 3.716 123.289 119.914 -0.569 0.000 2.540 189 V HA 0.589 4.709 4.120 0.000 0.000 0.302 189 V C -0.980 174.742 176.094 -0.619 0.000 1.035 189 V CA -0.660 61.341 62.300 -0.499 0.000 0.873 189 V CB 1.326 32.712 31.823 -0.727 0.000 0.992 189 V HN 0.529 nan 8.190 nan 0.000 0.428 190 F N 1.349 121.212 119.950 -0.146 0.000 2.563 190 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 190 F C 0.279 176.055 175.800 -0.040 0.000 1.076 190 F CA -0.930 57.023 58.000 -0.080 0.000 0.921 190 F CB 1.490 40.450 39.000 -0.066 0.000 1.209 190 F HN 0.517 nan 8.300 nan 0.000 0.462 191 D N 1.782 122.306 120.400 0.206 0.000 2.531 191 D HA 0.069 4.709 4.640 0.000 0.000 0.239 191 D C 0.928 177.293 176.300 0.109 0.000 1.144 191 D CA 0.417 54.502 54.000 0.142 0.000 0.869 191 D CB 1.426 42.306 40.800 0.134 0.000 1.160 191 D HN 0.656 nan 8.370 nan 0.000 0.484 192 A N 3.679 126.535 122.820 0.060 0.000 2.070 192 A HA 0.117 4.437 4.320 0.000 0.000 0.220 192 A C 1.579 179.171 177.584 0.014 0.000 1.159 192 A CA 1.521 53.567 52.037 0.015 0.000 0.656 192 A CB -0.036 18.946 19.000 -0.031 0.000 0.800 192 A HN 0.647 nan 8.150 nan 0.000 0.453 193 A N -1.449 121.390 122.820 0.031 0.000 2.616 193 A HA 0.591 4.911 4.320 0.000 0.000 0.294 193 A C 0.621 178.224 177.584 0.031 0.000 1.091 193 A CA 0.536 52.589 52.037 0.027 0.000 0.971 193 A CB -0.254 18.764 19.000 0.030 0.000 1.222 193 A HN 1.200 nan 8.150 nan 0.000 0.521 194 G N -0.790 108.033 108.800 0.040 0.000 2.606 194 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 194 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 194 G C -2.539 172.392 174.900 0.052 0.000 1.360 194 G CA -0.421 44.704 45.100 0.042 0.000 0.783 194 G HN -0.151 nan 8.290 nan 0.000 0.484 195 P HA 0.111 nan 4.420 nan 0.000 0.227 195 P C 0.138 177.541 177.300 0.170 0.000 1.161 195 P CA 0.596 63.731 63.100 0.060 0.000 0.788 195 P CB 0.369 32.094 31.700 0.041 0.000 0.822 196 Q N 0.365 120.275 119.800 0.183 0.000 2.259 196 Q HA 0.562 4.902 4.340 0.000 0.000 0.246 196 Q C 0.655 176.810 176.000 0.259 0.000 0.920 196 Q CA 0.110 56.028 55.803 0.192 0.000 0.895 196 Q CB 1.521 30.328 28.738 0.114 0.000 1.220 196 Q HN 0.103 nan 8.270 nan 0.000 0.439 197 G N -0.525 108.332 108.800 0.095 0.000 2.682 197 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 197 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 197 G C -1.252 173.444 174.900 -0.340 0.000 1.341 197 G CA -0.204 44.674 45.100 -0.371 0.000 0.784 197 G HN 0.539 nan 8.290 nan 0.000 0.497 198 V N -2.618 116.995 119.914 -0.500 0.000 3.159 198 V HA 0.962 5.082 4.120 0.000 0.000 0.308 198 V C -0.780 175.139 176.094 -0.293 0.000 1.190 198 V CA -1.227 60.936 62.300 -0.229 0.000 1.037 198 V CB 2.002 33.832 31.823 0.012 0.000 1.060 198 V HN 1.168 nan 8.190 nan 0.000 0.437 199 R N 2.136 122.577 120.500 -0.099 0.000 2.533 199 R HA 0.794 5.134 4.340 0.000 0.000 0.288 199 R C -2.017 174.290 176.300 0.012 0.000 1.039 199 R CA -0.460 55.534 56.100 -0.176 0.000 0.909 199 R CB 2.054 32.277 30.300 -0.128 0.000 1.195 199 R HN 1.170 nan 8.270 nan 0.000 0.438 200 F N -0.979 118.902 119.950 -0.115 0.000 2.703 200 F HA 0.460 4.987 4.527 -0.000 0.000 0.308 200 F C -1.538 174.196 175.800 -0.109 0.000 1.126 200 F CA -0.958 56.984 58.000 -0.097 0.000 0.959 200 F CB 1.739 40.689 39.000 -0.082 0.000 1.297 200 F HN 0.195 nan 8.300 nan 0.000 0.441 201 T N 3.599 118.180 114.554 0.045 0.000 2.749 201 T HA 0.527 4.877 4.350 0.000 0.000 0.287 201 T C -0.161 174.491 174.700 -0.080 0.000 0.970 201 T CA -0.511 61.547 62.100 -0.071 0.000 0.980 201 T CB 0.866 69.681 68.868 -0.089 0.000 0.924 201 T HN 0.582 nan 8.240 nan 0.000 0.456 202 L N 3.688 124.781 121.223 -0.217 0.000 2.462 202 L HA 0.221 4.562 4.340 0.000 0.000 0.272 202 L C 1.308 177.552 176.870 -1.043 0.000 1.166 202 L CA 0.352 54.865 54.840 -0.544 0.000 0.880 202 L CB 0.394 42.081 42.059 -0.621 0.000 1.142 202 L HN 0.812 nan 8.230 nan 0.000 0.473 203 E N 0.631 120.402 120.200 -0.715 0.000 2.444 203 E HA 0.066 4.416 4.350 0.000 0.000 0.209 203 E C -0.149 176.411 176.600 -0.066 0.000 0.806 203 E CA -0.190 55.960 56.400 -0.417 0.000 1.240 203 E CB 0.734 30.335 29.700 -0.164 0.000 1.238 203 E HN 0.526 nan 8.360 nan 0.000 0.591 204 Q N 1.871 121.647 119.800 -0.040 0.000 2.296 204 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 204 Q C -2.492 173.655 176.000 0.245 0.000 0.942 204 Q CA -2.293 53.576 55.803 0.110 0.000 0.939 204 Q CB 0.884 29.653 28.738 0.052 0.000 1.198 204 Q HN 0.005 nan 8.270 nan 0.000 0.429 205 P HA -0.071 nan 4.420 nan 0.000 0.266 205 P C -0.672 176.535 177.300 -0.155 0.000 1.195 205 P CA 0.240 63.231 63.100 -0.182 0.000 0.768 205 P CB 0.211 31.698 31.700 -0.355 0.000 0.838 206 W N -0.720 120.570 121.300 -0.016 0.000 2.829 206 W HA -0.195 4.465 4.660 0.000 0.000 0.293 206 W C -0.092 176.383 176.519 -0.074 0.000 1.133 206 W CA -0.005 57.265 57.345 -0.124 0.000 0.572 206 W CB -2.811 26.501 29.460 -0.247 0.000 2.175 206 W HN 0.203 nan 8.180 nan 0.000 1.311 207 T N 1.317 115.957 114.554 0.144 0.000 2.884 207 T HA 0.471 4.821 4.350 0.000 0.000 0.298 207 T C 0.344 175.111 174.700 0.112 0.000 0.998 207 T CA -0.213 61.947 62.100 0.099 0.000 1.124 207 T CB 1.723 70.630 68.868 0.065 0.000 0.931 207 T HN -0.091 nan 8.240 nan 0.000 0.531 208 V N 4.363 124.322 119.914 0.075 0.000 2.588 208 V HA 0.455 4.575 4.120 0.000 0.000 0.304 208 V C -0.495 175.658 176.094 0.097 0.000 1.042 208 V CA -1.011 61.343 62.300 0.090 0.000 0.877 208 V CB 1.783 33.636 31.823 0.050 0.000 0.996 208 V HN 0.684 nan 8.190 nan 0.000 0.425 209 L N 6.374 127.683 121.223 0.142 0.000 2.272 209 L HA 0.604 4.944 4.340 0.000 0.000 0.289 209 L C -0.747 176.217 176.870 0.158 0.000 1.032 209 L CA 0.262 55.206 54.840 0.173 0.000 0.810 209 L CB 0.771 42.958 42.059 0.214 0.000 1.205 209 L HN 0.545 nan 8.230 nan 0.000 0.422 210 L N 6.567 127.897 121.223 0.178 0.000 2.307 210 L HA 0.564 4.904 4.340 0.000 0.000 0.284 210 L C -0.873 176.141 176.870 0.240 0.000 1.023 210 L CA -0.612 54.366 54.840 0.229 0.000 0.810 210 L CB 1.555 43.735 42.059 0.200 0.000 1.231 210 L HN 0.566 nan 8.230 nan 0.000 0.423 211 L N 2.500 123.840 121.223 0.195 0.000 2.410 211 L HA 0.371 4.711 4.340 0.000 0.000 0.270 211 L C -0.610 176.343 176.870 0.139 0.000 0.983 211 L CA -0.621 54.297 54.840 0.131 0.000 0.822 211 L CB 2.390 44.412 42.059 -0.062 0.000 1.285 211 L HN 0.457 nan 8.230 nan 0.000 0.409 212 D N 1.758 122.263 120.400 0.174 0.000 2.344 212 D HA -0.012 4.628 4.640 0.000 0.000 0.253 212 D C 0.606 176.839 176.300 -0.113 0.000 1.255 212 D CA 0.176 54.202 54.000 0.043 0.000 0.894 212 D CB 1.190 42.073 40.800 0.138 0.000 1.067 212 D HN 0.550 nan 8.370 nan 0.000 0.492 213 D N 2.545 122.796 120.400 -0.248 0.000 2.384 213 D HA -0.110 4.530 4.640 0.000 0.000 0.222 213 D C 1.251 177.450 176.300 -0.169 0.000 0.976 213 D CA 1.083 54.981 54.000 -0.170 0.000 0.915 213 D CB 0.409 41.116 40.800 -0.156 0.000 0.896 213 D HN 0.511 nan 8.370 nan 0.000 0.523 214 Q N -1.146 118.546 119.800 -0.181 0.000 2.356 214 Q HA 0.100 4.440 4.340 0.000 0.000 0.205 214 Q C 1.230 177.185 176.000 -0.076 0.000 0.901 214 Q CA 0.301 56.028 55.803 -0.128 0.000 0.938 214 Q CB 0.644 29.320 28.738 -0.103 0.000 1.081 214 Q HN 0.282 nan 8.270 nan 0.000 0.517 215 Q N -0.399 119.375 119.800 -0.044 0.000 2.322 215 Q HA 0.141 4.481 4.340 0.000 0.000 0.250 215 Q C 0.698 176.717 176.000 0.032 0.000 0.853 215 Q CA 0.464 56.274 55.803 0.012 0.000 0.951 215 Q CB 1.644 30.414 28.738 0.053 0.000 1.114 215 Q HN 0.204 nan 8.270 nan 0.000 0.523 216 V N -1.412 118.514 119.914 0.020 0.000 3.102 216 V HA 0.712 4.832 4.120 0.000 0.000 0.312 216 V C -0.340 175.754 176.094 -0.001 0.000 1.135 216 V CA -1.302 61.019 62.300 0.036 0.000 1.022 216 V CB 2.343 34.205 31.823 0.065 0.000 1.056 216 V HN 0.135 nan 8.190 nan 0.000 0.436 217 I N 0.487 121.066 120.570 0.015 0.000 2.740 217 I HA 0.956 5.126 4.170 0.000 0.000 0.303 217 I C -0.635 175.490 176.117 0.013 0.000 1.044 217 I CA -0.662 60.626 61.300 -0.020 0.000 1.064 217 I CB 2.136 40.112 38.000 -0.040 0.000 1.249 217 I HN 1.163 nan 8.210 nan 0.000 0.433 218 H N 1.427 120.328 119.070 -0.282 0.000 3.016 218 H HA 0.818 5.374 4.556 0.000 0.000 0.362 218 H C -1.666 173.496 175.328 -0.278 0.000 1.233 218 H CA -0.696 55.194 56.048 -0.263 0.000 1.124 218 H CB 2.105 31.721 29.762 -0.243 0.000 1.850 218 H HN 0.846 nan 8.280 nan 0.000 0.549 219 E N 1.119 121.206 120.200 -0.188 0.000 2.437 219 E HA 0.558 4.908 4.350 0.000 0.000 0.280 219 E C -1.572 174.980 176.600 -0.079 0.000 1.044 219 E CA -1.179 55.142 56.400 -0.133 0.000 0.826 219 E CB 2.060 31.727 29.700 -0.055 0.000 1.358 219 E HN 0.781 nan 8.360 nan 0.000 0.459 220 S N -0.258 115.407 115.700 -0.058 0.000 2.541 220 S HA 0.555 5.025 4.470 0.000 0.000 0.280 220 S C -0.101 174.459 174.600 -0.066 0.000 1.112 220 S CA -0.499 57.657 58.200 -0.072 0.000 0.925 220 S CB 1.342 64.516 63.200 -0.044 0.000 1.067 220 S HN 0.729 nan 8.310 nan 0.000 0.479 221 T N -0.305 114.204 114.554 -0.074 0.000 2.849 221 T HA 0.600 4.950 4.350 0.000 0.000 0.284 221 T C -2.758 171.904 174.700 -0.064 0.000 1.004 221 T CA -1.568 60.494 62.100 -0.064 0.000 1.021 221 T CB -0.264 68.567 68.868 -0.063 0.000 1.013 221 T HN 0.418 nan 8.240 nan 0.000 0.527 222 P HA 0.269 nan 4.420 nan 0.000 0.270 222 P C -0.630 176.627 177.300 -0.072 0.000 1.223 222 P CA -0.462 62.584 63.100 -0.089 0.000 0.785 222 P CB 0.360 31.998 31.700 -0.102 0.000 0.923 223 L N 1.885 123.062 121.223 -0.078 0.000 2.322 223 L HA 0.488 4.828 4.340 0.000 0.000 0.279 223 L C -0.092 176.745 176.870 -0.055 0.000 1.036 223 L CA -0.549 54.262 54.840 -0.047 0.000 0.807 223 L CB 0.578 42.626 42.059 -0.019 0.000 1.226 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 L N 4.151 125.353 121.223 -0.035 0.000 2.370 224 L HA 0.577 4.917 4.340 0.000 0.000 0.266 224 L C -2.396 174.465 176.870 -0.016 0.000 1.002 224 L CA -1.888 52.934 54.840 -0.030 0.000 0.818 224 L CB 2.654 44.694 42.059 -0.031 0.000 1.325 224 L HN 0.351 nan 8.230 nan 0.000 0.418 225 P HA 0.189 nan 4.420 nan 0.000 0.278 225 P C 0.446 177.740 177.300 -0.009 0.000 1.238 225 P CA -0.381 62.716 63.100 -0.005 0.000 0.794 225 P CB 1.304 33.006 31.700 0.004 0.000 0.955 226 L N 0.914 122.130 121.223 -0.011 0.000 2.027 226 L HA -0.034 4.306 4.340 0.000 0.000 0.206 226 L C 1.275 178.140 176.870 -0.008 0.000 1.074 226 L CA 1.521 56.355 54.840 -0.011 0.000 0.745 226 L CB -0.418 41.633 42.059 -0.013 0.000 0.898 226 L HN 0.484 nan 8.230 nan 0.000 0.433 227 D N 0.543 120.940 120.400 -0.006 0.000 2.458 227 D HA 0.265 4.905 4.640 0.000 0.000 0.258 227 D C -2.250 174.052 176.300 0.002 0.000 1.134 227 D CA -1.269 52.730 54.000 -0.002 0.000 0.915 227 D CB 0.942 41.741 40.800 -0.003 0.000 1.028 227 D HN 0.089 nan 8.370 nan 0.000 0.508 232 A N 0.403 123.225 122.820 0.004 0.000 2.169 232 A HA 0.422 4.742 4.320 0.000 0.000 0.212 232 A C 0.958 178.540 177.584 -0.003 0.000 1.153 232 A CA 1.274 53.313 52.037 0.004 0.000 0.756 232 A CB -0.187 18.815 19.000 0.003 0.000 0.813 232 A HN 0.419 nan 8.150 nan 0.000 0.471 233 V N 1.262 121.167 119.914 -0.015 0.000 2.383 233 V HA 0.344 4.464 4.120 0.000 0.000 0.261 233 V C -2.907 173.152 176.094 -0.058 0.000 0.987 233 V CA -2.491 59.784 62.300 -0.042 0.000 0.853 233 V CB 0.972 32.766 31.823 -0.049 0.000 1.095 233 V HN 0.203 nan 8.190 nan 0.000 0.461 234 P HA 0.071 nan 4.420 nan 0.000 0.266 234 P C -0.155 177.068 177.300 -0.127 0.000 1.180 234 P CA 0.548 63.639 63.100 -0.015 0.000 0.765 234 P CB 0.749 32.493 31.700 0.073 0.000 0.806 235 A N 3.538 126.328 122.820 -0.050 0.000 2.252 235 A HA 0.575 4.895 4.320 0.000 0.000 0.309 235 A C 0.246 177.832 177.584 0.002 0.000 1.285 235 A CA -0.275 51.716 52.037 -0.077 0.000 0.900 235 A CB -0.052 18.946 19.000 -0.003 0.000 1.157 235 A HN 0.850 nan 8.150 nan 0.000 0.536 236 H N 0.502 119.605 119.070 0.054 0.000 2.967 236 H HA 0.648 5.204 4.556 0.000 0.000 0.318 236 H C -1.395 173.970 175.328 0.063 0.000 1.375 236 H CA -1.042 55.050 56.048 0.073 0.000 1.132 236 H CB 1.215 31.026 29.762 0.081 0.000 1.848 236 H HN 0.636 nan 8.280 nan 0.000 0.524 237 R N 1.444 122.129 120.500 0.309 0.000 2.532 237 R HA 0.246 4.586 4.340 0.000 0.000 0.297 237 R C -1.854 174.547 176.300 0.169 0.000 0.984 237 R CA -0.588 55.640 56.100 0.212 0.000 0.884 237 R CB 1.597 32.010 30.300 0.189 0.000 1.182 237 R HN 0.626 nan 8.270 nan 0.000 0.442 238 D N 2.848 123.247 120.400 -0.002 0.000 2.308 238 D HA 0.322 4.962 4.640 0.000 0.000 0.242 238 D C -0.367 175.812 176.300 -0.201 0.000 1.059 238 D CA 0.085 54.043 54.000 -0.070 0.000 0.830 238 D CB 2.229 42.787 40.800 -0.403 0.000 1.161 238 D HN 0.656 nan 8.370 nan 0.000 0.494 239 T N -1.273 113.372 114.554 0.151 0.000 2.865 239 T HA 0.696 5.046 4.350 0.000 0.000 0.294 239 T C -1.045 173.948 174.700 0.488 0.000 1.119 239 T CA -0.970 61.236 62.100 0.177 0.000 1.007 239 T CB 1.579 70.615 68.868 0.280 0.000 1.225 239 T HN 0.134 nan 8.240 nan 0.000 0.515 240 L N 1.410 122.881 121.223 0.414 0.000 2.406 240 L HA 0.733 5.073 4.340 0.000 0.000 0.272 240 L C -1.351 175.769 176.870 0.417 0.000 0.980 240 L CA -0.678 54.482 54.840 0.533 0.000 0.831 240 L CB 1.753 44.169 42.059 0.595 0.000 1.253 240 L HN 0.694 nan 8.230 nan 0.000 0.406 241 V N 6.476 126.659 119.914 0.447 0.000 2.394 241 V HA 0.475 4.595 4.120 0.000 0.000 0.282 241 V C -0.065 176.265 176.094 0.393 0.000 1.031 241 V CA -0.424 62.123 62.300 0.411 0.000 0.881 241 V CB 1.378 33.482 31.823 0.468 0.000 0.982 241 V HN 0.604 nan 8.190 nan 0.000 0.451 242 L N 5.226 126.653 121.223 0.339 0.000 2.333 242 L HA 0.650 4.990 4.340 0.000 0.000 0.280 242 L C 0.247 177.319 176.870 0.336 0.000 1.004 242 L CA -0.340 54.683 54.840 0.305 0.000 0.820 242 L CB 2.239 44.469 42.059 0.285 0.000 1.247 242 L HN 0.773 nan 8.230 nan 0.000 0.416 243 T N -1.177 113.541 114.554 0.273 0.000 2.855 243 T HA 0.633 4.983 4.350 0.000 0.000 0.281 243 T C -0.922 173.833 174.700 0.092 0.000 1.007 243 T CA -0.619 61.637 62.100 0.260 0.000 1.009 243 T CB 1.384 70.433 68.868 0.303 0.000 0.983 243 T HN 0.224 nan 8.240 nan 0.000 0.455 244 Y N 0.887 121.185 120.300 -0.003 0.000 2.338 244 Y HA 0.652 5.202 4.550 0.000 0.000 0.333 244 Y C 0.398 176.312 175.900 0.025 0.000 0.968 244 Y CA -1.012 57.014 58.100 -0.123 0.000 1.123 244 Y CB 2.083 40.151 38.460 -0.654 0.000 1.165 244 Y HN 0.715 nan 8.280 nan 0.000 0.452 245 R N 1.636 122.390 120.500 0.423 0.000 2.628 245 R HA 0.573 4.913 4.340 0.000 0.000 0.288 245 R C -0.742 175.950 176.300 0.653 0.000 0.980 245 R CA -0.575 55.800 56.100 0.459 0.000 0.891 245 R CB 1.693 32.160 30.300 0.277 0.000 1.188 245 R HN 0.679 nan 8.270 nan 0.000 0.450 246 S N 1.668 117.702 115.700 0.557 0.000 2.580 246 S HA 0.476 4.946 4.470 0.000 0.000 0.274 246 S C 1.031 175.728 174.600 0.162 0.000 1.329 246 S CA 1.210 59.599 58.200 0.314 0.000 1.036 246 S CB 1.048 64.353 63.200 0.175 0.000 0.919 246 S HN 0.883 nan 8.310 nan 0.000 0.515 247 G N 2.887 111.753 108.800 0.111 0.000 3.206 247 G HA2 -0.024 3.936 3.960 0.000 0.000 0.217 247 G HA3 -0.024 3.936 3.960 0.000 0.000 0.217 247 G C 0.592 175.203 174.900 -0.481 0.000 1.350 247 G CA 0.024 45.081 45.100 -0.072 0.000 0.836 247 G HN 1.801 nan 8.290 nan 0.000 0.548 248 G N -1.360 107.018 108.800 -0.704 0.000 2.441 248 G HA2 0.614 4.574 3.960 0.000 0.000 0.294 248 G HA3 0.614 4.574 3.960 0.000 0.000 0.294 248 G C -0.830 173.673 174.900 -0.661 0.000 1.393 248 G CA -0.312 44.040 45.100 -1.247 0.000 0.796 248 G HN 0.715 nan 8.290 nan 0.000 0.494 249 F N 1.130 120.930 119.950 -0.249 0.000 2.506 249 F HA 0.304 4.831 4.527 0.000 0.000 0.351 249 F C 1.534 177.344 175.800 0.016 0.000 1.136 249 F CA 0.097 58.113 58.000 0.027 0.000 1.298 249 F CB 0.658 39.705 39.000 0.077 0.000 1.145 249 F HN 0.282 nan 8.300 nan 0.000 0.593 250 Q N 1.591 121.570 119.800 0.299 0.000 2.308 250 Q HA 0.366 4.706 4.340 0.000 0.000 0.313 250 Q C -0.390 175.725 176.000 0.191 0.000 1.075 250 Q CA 0.334 56.288 55.803 0.253 0.000 0.995 250 Q CB 0.264 29.178 28.738 0.293 0.000 1.107 250 Q HN 0.708 nan 8.270 nan 0.000 0.380 251 A N 4.261 127.064 122.820 -0.028 0.000 2.604 251 A HA 0.626 4.947 4.320 0.000 0.000 0.295 251 A C -2.712 174.302 177.584 -0.950 0.000 1.067 251 A CA -1.430 50.380 52.037 -0.378 0.000 0.683 251 A CB 1.323 20.205 19.000 -0.196 0.000 1.281 251 A HN 0.475 nan 8.150 nan 0.000 0.407 252 P HA 0.402 nan 4.420 nan 0.000 0.271 252 P C 0.544 177.470 177.300 -0.623 0.000 1.216 252 P CA 0.525 62.742 63.100 -1.471 0.000 0.771 252 P CB 0.839 31.621 31.700 -1.531 0.000 0.864 253 A N 0.000 122.592 122.820 -0.380 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 51.924 52.037 -0.189 0.000 0.836 253 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486