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 2hqq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFV LDDLRRYSVD LRYTVFQTTG SVPIATVIIN DATA SEQUENCE EASGSRTILY YDRSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.625 176.600 0.041 0.000 1.382 3 E CA 0.000 56.422 56.400 0.036 0.000 0.976 3 E CB 0.000 29.727 29.700 0.045 0.000 0.812 4 K N 1.165 121.592 120.400 0.045 0.000 2.336 4 K HA 0.255 4.576 4.320 0.001 0.000 0.262 4 K C 0.499 177.165 176.600 0.109 0.000 0.992 4 K CA -0.003 56.310 56.287 0.043 0.000 0.927 4 K CB 0.679 33.214 32.500 0.058 0.000 0.956 4 K HN 0.654 nan 8.250 nan 0.000 0.495 5 Q N 0.878 120.766 119.800 0.146 0.000 2.256 5 Q HA 0.344 4.685 4.340 0.001 0.000 0.232 5 Q C -0.286 175.972 176.000 0.430 0.000 0.965 5 Q CA -0.509 55.467 55.803 0.288 0.000 0.908 5 Q CB 1.069 30.026 28.738 0.364 0.000 1.209 5 Q HN 0.416 nan 8.270 nan 0.000 0.489 6 I N 2.256 123.027 120.570 0.334 0.000 2.321 6 I HA 0.170 4.340 4.170 0.001 0.000 0.291 6 I C -0.799 175.447 176.117 0.216 0.000 0.998 6 I CA -0.711 60.766 61.300 0.296 0.000 1.227 6 I CB 0.939 39.034 38.000 0.157 0.000 1.368 6 I HN 0.313 nan 8.210 nan 0.000 0.466 7 L N 7.928 129.175 121.223 0.041 0.000 2.275 7 L HA 0.457 4.798 4.340 0.001 0.000 0.288 7 L C -0.778 176.080 176.870 -0.021 0.000 1.046 7 L CA 0.118 54.824 54.840 -0.224 0.000 0.805 7 L CB 0.960 42.462 42.059 -0.928 0.000 1.193 7 L HN 0.622 nan 8.230 nan 0.000 0.426 8 C N 4.801 124.115 119.300 0.024 0.000 2.322 8 C HA 0.635 5.096 4.460 0.001 0.000 0.324 8 C C -0.134 174.780 174.990 -0.127 0.000 1.284 8 C CA -0.982 58.092 59.018 0.093 0.000 1.606 8 C CB 1.012 28.893 27.740 0.236 0.000 2.251 8 C HN 0.583 nan 8.230 nan 0.000 0.502 9 V N 4.200 124.026 119.914 -0.147 0.000 2.347 9 V HA 0.880 5.000 4.120 0.001 0.000 0.280 9 V C 0.680 176.643 176.094 -0.219 0.000 1.021 9 V CA 0.516 62.647 62.300 -0.283 0.000 0.847 9 V CB 0.759 32.447 31.823 -0.225 0.000 0.990 9 V HN 1.201 nan 8.190 nan 0.000 0.444 10 G N 3.867 112.493 108.800 -0.291 0.000 2.588 10 G HA2 0.580 4.540 3.960 0.001 0.000 0.281 10 G HA3 0.580 4.540 3.960 0.001 0.000 0.281 10 G C -2.103 172.837 174.900 0.066 0.000 1.223 10 G CA -0.586 44.493 45.100 -0.034 0.000 0.871 10 G HN 0.599 nan 8.290 nan 0.000 0.492 11 L N 0.676 122.024 121.223 0.209 0.000 2.409 11 L HA 0.776 5.116 4.340 0.001 0.000 0.272 11 L C -0.482 176.507 176.870 0.199 0.000 0.980 11 L CA -0.811 54.147 54.840 0.196 0.000 0.826 11 L CB 1.908 44.001 42.059 0.057 0.000 1.268 11 L HN 0.431 nan 8.230 nan 0.000 0.407 12 V N 5.411 125.434 119.914 0.182 0.000 2.649 12 V HA 0.519 4.639 4.120 0.001 0.000 0.292 12 V C -0.136 175.955 176.094 -0.004 0.000 1.055 12 V CA -0.286 62.004 62.300 -0.017 0.000 1.023 12 V CB 1.518 33.285 31.823 -0.093 0.000 0.992 12 V HN 0.593 nan 8.190 nan 0.000 0.480 13 V N 5.222 125.118 119.914 -0.030 0.000 2.735 13 V HA 0.414 4.534 4.120 0.001 0.000 0.310 13 V C -0.498 175.580 176.094 -0.026 0.000 1.061 13 V CA -0.793 61.495 62.300 -0.019 0.000 0.913 13 V CB 1.947 33.760 31.823 -0.018 0.000 1.005 13 V HN 0.671 nan 8.190 nan 0.000 0.428 14 L N 3.779 124.965 121.223 -0.061 0.000 2.278 14 L HA 0.517 4.858 4.340 0.001 0.000 0.287 14 L C -0.404 176.384 176.870 -0.137 0.000 1.072 14 L CA 0.332 55.090 54.840 -0.138 0.000 0.819 14 L CB 0.541 42.396 42.059 -0.340 0.000 1.176 14 L HN 0.553 nan 8.230 nan 0.000 0.435 15 D N 4.788 125.146 120.400 -0.070 0.000 2.313 15 D HA 0.229 4.869 4.640 0.001 0.000 0.239 15 D C -0.565 175.695 176.300 -0.067 0.000 1.142 15 D CA 0.031 54.014 54.000 -0.029 0.000 0.847 15 D CB 1.758 42.582 40.800 0.040 0.000 1.082 15 D HN 0.245 nan 8.370 nan 0.000 0.480 16 V N 4.607 124.483 119.914 -0.063 0.000 2.304 16 V HA 0.288 4.408 4.120 0.001 0.000 0.269 16 V C 0.501 176.638 176.094 0.073 0.000 1.036 16 V CA -0.584 61.713 62.300 -0.005 0.000 0.840 16 V CB 0.438 32.245 31.823 -0.026 0.000 1.036 16 V HN 0.363 nan 8.190 nan 0.000 0.466 17 I N 3.717 124.350 120.570 0.105 0.000 2.312 17 I HA 0.345 4.516 4.170 0.001 0.000 0.290 17 I C 0.345 176.507 176.117 0.076 0.000 1.008 17 I CA 0.148 61.497 61.300 0.082 0.000 1.226 17 I CB 1.563 39.609 38.000 0.078 0.000 1.371 17 I HN 0.449 nan 8.210 nan 0.000 0.468 18 S N 6.947 122.681 115.700 0.057 0.000 2.422 18 S HA 0.424 4.895 4.470 0.001 0.000 0.308 18 S C -0.454 174.164 174.600 0.031 0.000 1.097 18 S CA -0.475 57.749 58.200 0.041 0.000 1.099 18 S CB 1.040 64.258 63.200 0.029 0.000 0.976 18 S HN 0.351 nan 8.310 nan 0.000 0.471 19 L N 6.559 127.798 121.223 0.026 0.000 2.265 19 L HA 0.627 4.968 4.340 0.001 0.000 0.288 19 L C -0.431 176.447 176.870 0.013 0.000 1.058 19 L CA -0.220 54.633 54.840 0.021 0.000 0.809 19 L CB 0.813 42.883 42.059 0.018 0.000 1.179 19 L HN 0.472 nan 8.230 nan 0.000 0.429 20 V N 1.831 121.754 119.914 0.015 0.000 2.864 20 V HA 0.570 4.690 4.120 0.001 0.000 0.314 20 V C 0.424 176.527 176.094 0.016 0.000 1.073 20 V CA -0.302 62.001 62.300 0.006 0.000 0.956 20 V CB 1.778 33.593 31.823 -0.014 0.000 1.023 20 V HN 0.799 nan 8.190 nan 0.000 0.435 21 D N 1.320 121.726 120.400 0.010 0.000 2.317 21 D HA 0.005 4.645 4.640 0.001 0.000 0.211 21 D C 0.372 176.687 176.300 0.026 0.000 0.966 21 D CA 0.875 54.885 54.000 0.016 0.000 0.876 21 D CB 0.332 41.137 40.800 0.009 0.000 0.927 21 D HN 0.904 nan 8.370 nan 0.000 0.519 22 K N -1.863 118.556 120.400 0.031 0.000 2.556 22 K HA 0.272 4.593 4.320 0.001 0.000 0.274 22 K C -1.454 175.193 176.600 0.079 0.000 0.966 22 K CA -1.108 55.214 56.287 0.059 0.000 0.865 22 K CB 0.832 33.359 32.500 0.045 0.000 1.444 22 K HN -0.184 nan 8.250 nan 0.000 0.433 23 Y N 2.483 122.783 120.300 -0.000 0.000 2.544 23 Y HA 0.171 4.722 4.550 0.001 0.000 0.330 23 Y C -2.104 173.797 175.900 0.001 0.000 1.136 23 Y CA -1.128 56.972 58.100 -0.000 0.000 1.417 23 Y CB 0.589 39.048 38.460 -0.001 0.000 1.229 23 Y HN 0.473 nan 8.280 nan 0.000 0.532 24 P HA 0.067 nan 4.420 nan 0.000 0.271 24 P C -1.208 175.966 177.300 -0.209 0.000 1.220 24 P CA -0.280 62.633 63.100 -0.311 0.000 0.768 24 P CB 0.515 32.006 31.700 -0.348 0.000 0.848 25 K N 2.827 123.185 120.400 -0.070 0.000 2.322 25 K HA 0.052 4.372 4.320 0.001 0.000 0.283 25 K C 0.237 176.818 176.600 -0.031 0.000 1.042 25 K CA -0.408 55.871 56.287 -0.013 0.000 0.958 25 K CB 0.426 32.929 32.500 0.005 0.000 0.984 25 K HN 0.435 nan 8.250 nan 0.000 0.473 26 E N 3.222 123.419 120.200 -0.006 0.000 2.568 26 E HA -0.199 4.151 4.350 0.001 0.000 0.262 26 E C -0.462 176.132 176.600 -0.011 0.000 0.961 26 E CA 0.684 57.078 56.400 -0.009 0.000 0.945 26 E CB 0.274 29.981 29.700 0.011 0.000 0.924 26 E HN 0.799 nan 8.360 nan 0.000 0.467 27 D N 1.332 121.721 120.400 -0.017 0.000 2.911 27 D HA -0.178 4.462 4.640 0.001 0.000 0.199 27 D C -0.457 175.833 176.300 -0.017 0.000 1.041 27 D CA 1.373 55.365 54.000 -0.014 0.000 1.013 27 D CB -1.300 39.496 40.800 -0.006 0.000 1.093 27 D HN 0.453 nan 8.370 nan 0.000 0.431 28 S N -0.573 115.112 115.700 -0.025 0.000 2.681 28 S HA 0.674 5.145 4.470 0.001 0.000 0.270 28 S C -0.039 174.543 174.600 -0.030 0.000 1.209 28 S CA -0.638 57.547 58.200 -0.025 0.000 0.988 28 S CB 2.027 65.210 63.200 -0.028 0.000 1.006 28 S HN 0.094 nan 8.310 nan 0.000 0.558 29 E N 0.102 120.286 120.200 -0.025 0.000 2.199 29 E HA 0.660 5.010 4.350 0.001 0.000 0.265 29 E C -1.068 175.516 176.600 -0.026 0.000 0.882 29 E CA -0.307 56.078 56.400 -0.025 0.000 0.759 29 E CB 1.873 31.563 29.700 -0.017 0.000 1.148 29 E HN 0.633 nan 8.360 nan 0.000 0.412 30 I N 1.411 121.962 120.570 -0.032 0.000 2.608 30 I HA 0.408 4.579 4.170 0.001 0.000 0.295 30 I C -0.860 175.243 176.117 -0.023 0.000 1.049 30 I CA -1.156 60.126 61.300 -0.030 0.000 1.063 30 I CB 1.345 39.318 38.000 -0.045 0.000 1.248 30 I HN 0.425 nan 8.210 nan 0.000 0.424 31 R N 7.181 127.671 120.500 -0.017 0.000 2.216 31 R HA 0.377 4.717 4.340 0.001 0.000 0.332 31 R C -1.110 175.183 176.300 -0.011 0.000 1.056 31 R CA -0.436 55.657 56.100 -0.012 0.000 0.901 31 R CB 0.470 30.765 30.300 -0.009 0.000 1.039 31 R HN 0.720 nan 8.270 nan 0.000 0.456 32 C N 5.097 124.391 119.300 -0.009 0.000 2.652 32 C HA 0.108 4.569 4.460 0.001 0.000 0.412 32 C C 2.290 177.279 174.990 -0.002 0.000 1.294 32 C CA -0.653 58.362 59.018 -0.005 0.000 2.127 32 C CB 0.125 27.864 27.740 -0.001 0.000 2.691 32 C HN 0.919 nan 8.230 nan 0.000 0.615 33 L N 2.129 123.353 121.223 0.001 0.000 2.072 33 L HA 0.008 4.349 4.340 0.001 0.000 0.205 33 L C 1.225 178.097 176.870 0.003 0.000 1.079 33 L CA 1.347 56.189 54.840 0.002 0.000 0.752 33 L CB -0.589 41.473 42.059 0.005 0.000 0.906 33 L HN 0.910 nan 8.230 nan 0.000 0.436 34 S N -2.149 113.555 115.700 0.007 0.000 2.588 34 S HA 0.449 4.920 4.470 0.001 0.000 0.269 34 S C -1.091 173.521 174.600 0.019 0.000 1.157 34 S CA -0.902 57.304 58.200 0.009 0.000 0.824 34 S CB 2.509 65.716 63.200 0.011 0.000 1.126 34 S HN 0.116 nan 8.310 nan 0.000 0.464 35 Q N 0.503 120.316 119.800 0.021 0.000 2.323 35 Q HA 0.611 4.951 4.340 0.001 0.000 0.271 35 Q C -1.274 174.756 176.000 0.051 0.000 1.048 35 Q CA -0.646 55.184 55.803 0.045 0.000 0.792 35 Q CB 1.713 30.479 28.738 0.046 0.000 1.280 35 Q HN 0.876 nan 8.270 nan 0.000 0.441 36 R N 1.425 121.986 120.500 0.102 0.000 2.771 36 R HA 0.520 4.861 4.340 0.001 0.000 0.274 36 R C -1.618 174.857 176.300 0.291 0.000 0.987 36 R CA -0.746 55.431 56.100 0.129 0.000 0.908 36 R CB 1.076 31.438 30.300 0.104 0.000 1.213 36 R HN 0.308 nan 8.270 nan 0.000 0.468 37 W N 1.640 122.899 121.300 -0.068 0.000 2.365 37 W HA 0.415 5.075 4.660 0.001 0.000 0.316 37 W C -0.162 176.421 176.519 0.106 0.000 1.164 37 W CA -0.309 56.963 57.345 -0.121 0.000 1.204 37 W CB 1.461 30.584 29.460 -0.563 0.000 1.213 37 W HN 0.623 nan 8.180 nan 0.000 0.539 38 Q N 3.019 123.023 119.800 0.341 0.000 2.305 38 Q HA 0.344 4.684 4.340 0.001 0.000 0.271 38 Q C -0.326 175.870 176.000 0.327 0.000 1.046 38 Q CA -1.003 55.021 55.803 0.368 0.000 0.798 38 Q CB 1.937 30.812 28.738 0.228 0.000 1.286 38 Q HN 0.541 nan 8.270 nan 0.000 0.435 39 R N 1.987 122.683 120.500 0.326 0.000 2.522 39 R HA 0.392 4.732 4.340 0.001 0.000 0.284 39 R C -0.389 175.950 176.300 0.064 0.000 1.032 39 R CA 0.923 57.107 56.100 0.140 0.000 1.049 39 R CB 0.273 30.569 30.300 -0.008 0.000 0.956 39 R HN 0.743 nan 8.270 nan 0.000 0.422 40 G N 1.245 110.052 108.800 0.011 0.000 3.183 40 G HA2 0.624 4.585 3.960 0.001 0.000 0.247 40 G HA3 0.624 4.585 3.960 0.001 0.000 0.247 40 G C -0.470 174.390 174.900 -0.067 0.000 1.211 40 G CA -0.509 44.587 45.100 -0.006 0.000 0.835 40 G HN 0.992 nan 8.290 nan 0.000 0.604 41 G N -0.871 107.902 108.800 -0.044 0.000 2.785 41 G HA2 -0.060 3.900 3.960 0.001 0.000 0.686 41 G HA3 -0.060 3.900 3.960 0.001 0.000 0.686 41 G C 0.268 175.141 174.900 -0.045 0.000 1.155 41 G CA 0.353 45.426 45.100 -0.045 0.000 0.760 41 G HN 0.718 nan 8.290 nan 0.000 0.624 42 N N 0.782 119.473 118.700 -0.015 0.000 2.013 42 N HA -0.026 4.715 4.740 0.001 0.000 0.195 42 N C 2.852 178.366 175.510 0.007 0.000 1.051 42 N CA 2.800 55.847 53.050 -0.005 0.000 0.851 42 N CB -0.470 38.028 38.487 0.018 0.000 1.044 42 N HN 1.231 nan 8.380 nan 0.000 0.422 43 A N -0.007 122.877 122.820 0.107 0.000 1.969 43 A HA -0.105 4.215 4.320 0.001 0.000 0.218 43 A C 2.358 180.024 177.584 0.137 0.000 1.169 43 A CA 1.862 54.020 52.037 0.202 0.000 0.635 43 A CB -0.937 18.263 19.000 0.332 0.000 0.810 43 A HN 0.343 nan 8.150 nan 0.000 0.445 44 S N 0.481 116.171 115.700 -0.016 0.000 2.353 44 S HA -0.230 4.240 4.470 0.001 0.000 0.222 44 S C 1.967 176.335 174.600 -0.386 0.000 1.035 44 S CA 1.823 59.745 58.200 -0.462 0.000 1.025 44 S CB -0.577 62.300 63.200 -0.539 0.000 0.902 44 S HN 0.618 nan 8.310 nan 0.000 0.440 45 N N 1.236 119.738 118.700 -0.329 0.000 2.149 45 N HA -0.007 4.734 4.740 0.001 0.000 0.188 45 N C 1.963 177.165 175.510 -0.514 0.000 1.019 45 N CA 1.425 54.169 53.050 -0.509 0.000 0.857 45 N CB -0.864 37.416 38.487 -0.346 0.000 0.997 45 N HN 0.412 nan 8.380 nan 0.000 0.426 46 S N -0.015 115.504 115.700 -0.301 0.000 2.399 46 S HA -0.085 4.386 4.470 0.001 0.000 0.231 46 S C 2.234 176.686 174.600 -0.246 0.000 1.022 46 S CA 0.600 58.640 58.200 -0.267 0.000 0.983 46 S CB -0.283 62.778 63.200 -0.232 0.000 0.803 46 S HN 0.450 nan 8.310 nan 0.000 0.480 47 C N 1.315 120.495 119.300 -0.200 0.000 2.425 47 C HA -0.064 4.396 4.460 0.001 0.000 0.277 47 C C 2.933 177.759 174.990 -0.273 0.000 1.280 47 C CA 1.074 59.999 59.018 -0.156 0.000 1.744 47 C CB -1.616 26.078 27.740 -0.077 0.000 1.989 47 C HN 0.602 nan 8.230 nan 0.000 0.491 48 T N 0.724 114.992 114.554 -0.476 0.000 2.684 48 T HA -0.153 4.197 4.350 0.001 0.000 0.267 48 T C 1.832 176.237 174.700 -0.492 0.000 1.036 48 T CA 1.756 63.433 62.100 -0.705 0.000 1.148 48 T CB -0.316 67.941 68.868 -1.019 0.000 0.863 48 T HN 0.362 nan 8.240 nan 0.000 0.436 49 V N 1.363 121.007 119.914 -0.450 0.000 2.307 49 V HA -0.085 4.035 4.120 0.001 0.000 0.245 49 V C 2.514 178.471 176.094 -0.229 0.000 1.045 49 V CA 1.349 63.473 62.300 -0.294 0.000 1.024 49 V CB -0.681 30.982 31.823 -0.266 0.000 0.651 49 V HN 0.420 nan 8.190 nan 0.000 0.449 50 L N -0.005 121.095 121.223 -0.204 0.000 2.012 50 L HA -0.223 4.117 4.340 0.001 0.000 0.210 50 L C 2.763 179.565 176.870 -0.114 0.000 1.073 50 L CA 2.030 56.784 54.840 -0.143 0.000 0.748 50 L CB -0.717 41.297 42.059 -0.075 0.000 0.891 50 L HN 0.430 nan 8.230 nan 0.000 0.431 51 S N 0.143 115.796 115.700 -0.079 0.000 2.359 51 S HA -0.186 4.285 4.470 0.001 0.000 0.224 51 S C 2.012 176.609 174.600 -0.005 0.000 1.035 51 S CA 1.339 59.538 58.200 -0.001 0.000 1.018 51 S CB -0.269 62.971 63.200 0.068 0.000 0.876 51 S HN 0.312 nan 8.310 nan 0.000 0.448 52 L N 0.772 121.978 121.223 -0.027 0.000 2.131 52 L HA -0.028 4.313 4.340 0.001 0.000 0.210 52 L C 2.223 179.030 176.870 -0.106 0.000 1.092 52 L CA 0.979 55.811 54.840 -0.013 0.000 0.759 52 L CB -0.381 41.678 42.059 0.000 0.000 0.903 52 L HN 0.355 nan 8.230 nan 0.000 0.435 53 L N -0.834 120.245 121.223 -0.240 0.000 2.478 53 L HA 0.075 4.416 4.340 0.001 0.000 0.223 53 L C 1.370 177.990 176.870 -0.417 0.000 1.140 53 L CA 0.706 55.265 54.840 -0.468 0.000 0.842 53 L CB -0.273 41.214 42.059 -0.954 0.000 0.953 53 L HN 0.500 nan 8.230 nan 0.000 0.452 54 G N -0.290 108.406 108.800 -0.174 0.000 2.143 54 G HA2 -0.133 3.827 3.960 0.001 0.000 0.175 54 G HA3 -0.133 3.827 3.960 0.001 0.000 0.175 54 G C 0.126 175.095 174.900 0.114 0.000 1.004 54 G CA -0.211 44.888 45.100 -0.001 0.000 0.671 54 G HN 0.390 nan 8.290 nan 0.000 0.512 55 A N 0.823 123.715 122.820 0.120 0.000 2.249 55 A HA 0.796 5.116 4.320 0.001 0.000 0.314 55 A C -2.080 175.577 177.584 0.121 0.000 1.290 55 A CA -1.481 50.674 52.037 0.196 0.000 0.893 55 A CB 0.853 20.032 19.000 0.299 0.000 1.165 55 A HN 0.080 nan 8.150 nan 0.000 0.530 56 P HA 0.277 nan 4.420 nan 0.000 0.264 56 P C -0.238 177.148 177.300 0.144 0.000 1.193 56 P CA 0.063 63.231 63.100 0.114 0.000 0.763 56 P CB 0.213 31.975 31.700 0.103 0.000 0.810 57 C N 1.217 120.605 119.300 0.147 0.000 3.291 57 C HA 0.951 5.411 4.460 0.001 0.000 0.316 57 C C -0.864 174.251 174.990 0.209 0.000 1.391 57 C CA -1.062 58.064 59.018 0.181 0.000 1.394 57 C CB 1.320 29.135 27.740 0.124 0.000 1.744 57 C HN 0.630 nan 8.230 nan 0.000 0.461 58 A N 0.454 123.418 122.820 0.241 0.000 2.435 58 A HA 0.882 5.202 4.320 0.001 0.000 0.304 58 A C -1.518 176.202 177.584 0.227 0.000 1.064 58 A CA -0.292 51.903 52.037 0.262 0.000 0.727 58 A CB 1.383 20.616 19.000 0.390 0.000 1.284 58 A HN 1.543 nan 8.150 nan 0.000 0.415 59 F N 1.863 121.864 119.950 0.084 0.000 2.493 59 F HA 0.695 5.223 4.527 0.001 0.000 0.329 59 F C -0.394 175.444 175.800 0.062 0.000 1.126 59 F CA -0.784 57.242 58.000 0.043 0.000 0.937 59 F CB 1.847 40.853 39.000 0.010 0.000 1.146 59 F HN 0.575 nan 8.300 nan 0.000 0.442 60 M N 6.547 125.689 119.600 -0.763 0.000 2.078 60 M HA 0.705 5.186 4.480 0.001 0.000 0.320 60 M C -0.987 174.821 176.300 -0.821 0.000 0.969 60 M CA -0.094 54.892 55.300 -0.524 0.000 0.929 60 M CB 0.954 33.412 32.600 -0.237 0.000 1.504 60 M HN 0.794 nan 8.290 nan 0.000 0.419 61 G N 1.959 110.469 108.800 -0.483 0.000 2.677 61 G HA2 0.504 4.464 3.960 0.001 0.000 0.291 61 G HA3 0.504 4.464 3.960 0.001 0.000 0.291 61 G C -1.645 173.197 174.900 -0.096 0.000 1.435 61 G CA -0.628 44.329 45.100 -0.238 0.000 0.826 61 G HN 0.601 nan 8.290 nan 0.000 0.491 62 S N -0.479 115.182 115.700 -0.064 0.000 2.585 62 S HA 0.590 5.060 4.470 0.001 0.000 0.273 62 S C -0.031 174.516 174.600 -0.089 0.000 1.339 62 S CA 0.183 58.335 58.200 -0.079 0.000 1.028 62 S CB 1.114 64.290 63.200 -0.039 0.000 0.906 62 S HN 0.683 nan 8.310 nan 0.000 0.528 63 M N 2.170 121.675 119.600 -0.158 0.000 2.365 63 M HA 0.591 5.072 4.480 0.001 0.000 0.287 63 M C -1.708 174.591 176.300 -0.001 0.000 1.154 63 M CA -0.462 54.754 55.300 -0.140 0.000 0.941 63 M CB 1.704 34.070 32.600 -0.389 0.000 1.704 63 M HN 0.578 nan 8.290 nan 0.000 0.479 64 A N 5.537 128.402 122.820 0.075 0.000 2.273 64 A HA 0.878 5.198 4.320 0.001 0.000 0.315 64 A C -2.748 174.937 177.584 0.167 0.000 1.256 64 A CA -1.453 50.659 52.037 0.125 0.000 0.851 64 A CB -0.014 19.030 19.000 0.073 0.000 1.172 64 A HN 0.610 nan 8.150 nan 0.000 0.508 65 P HA 0.452 nan 4.420 nan 0.000 0.267 65 P C 0.632 177.998 177.300 0.109 0.000 1.200 65 P CA 0.890 64.100 63.100 0.183 0.000 0.772 65 P CB 0.919 32.695 31.700 0.127 0.000 0.855 66 G N 0.473 109.343 108.800 0.116 0.000 2.356 66 G HA2 -0.022 3.938 3.960 0.001 0.000 0.288 66 G HA3 -0.022 3.938 3.960 0.001 0.000 0.288 66 G C -0.013 175.005 174.900 0.196 0.000 1.302 66 G CA -0.536 44.603 45.100 0.065 0.000 0.887 66 G HN 0.398 nan 8.290 nan 0.000 0.521 67 H N -0.781 118.369 119.070 0.133 0.000 2.423 67 H HA 0.048 4.604 4.556 0.001 0.000 0.297 67 H C 2.804 178.281 175.328 0.248 0.000 1.075 67 H CA 1.657 57.811 56.048 0.176 0.000 1.342 67 H CB -0.205 29.656 29.762 0.165 0.000 1.395 67 H HN 0.219 nan 8.280 nan 0.000 0.530 68 V N 0.769 120.877 119.914 0.322 0.000 2.307 68 V HA -0.203 3.918 4.120 0.001 0.000 0.245 68 V C 2.709 178.958 176.094 0.258 0.000 1.045 68 V CA 1.438 63.887 62.300 0.249 0.000 1.024 68 V CB -1.055 30.801 31.823 0.055 0.000 0.651 68 V HN 0.478 nan 8.190 nan 0.000 0.449 69 A N 0.193 123.136 122.820 0.205 0.000 1.892 69 A HA -0.304 4.016 4.320 0.001 0.000 0.218 69 A C 1.978 179.689 177.584 0.211 0.000 1.188 69 A CA 2.268 54.419 52.037 0.191 0.000 0.631 69 A CB -0.756 18.363 19.000 0.198 0.000 0.822 69 A HN 0.547 nan 8.150 nan 0.000 0.447 70 D N -1.144 119.402 120.400 0.244 0.000 2.123 70 D HA -0.165 4.475 4.640 0.001 0.000 0.196 70 D C 1.616 178.042 176.300 0.211 0.000 0.992 70 D CA 1.502 55.631 54.000 0.215 0.000 0.833 70 D CB -0.519 40.417 40.800 0.227 0.000 0.954 70 D HN 0.509 nan 8.370 nan 0.000 0.455 71 F N 1.607 121.659 119.950 0.171 0.000 2.075 71 F HA -0.233 4.295 4.527 0.001 0.000 0.297 71 F C 2.261 178.143 175.800 0.137 0.000 1.113 71 F CA 1.704 59.815 58.000 0.185 0.000 1.218 71 F CB -0.376 38.823 39.000 0.332 0.000 0.984 71 F HN -0.066 nan 8.300 nan 0.000 0.472 72 V N -0.738 119.242 119.914 0.110 0.000 2.453 72 V HA -0.192 3.928 4.120 0.001 0.000 0.247 72 V C 2.227 178.274 176.094 -0.078 0.000 1.048 72 V CA 1.839 64.112 62.300 -0.044 0.000 1.049 72 V CB -1.189 30.667 31.823 0.056 0.000 0.672 72 V HN 0.460 nan 8.190 nan 0.000 0.457 73 L N 0.926 122.153 121.223 0.007 0.000 2.056 73 L HA -0.120 4.221 4.340 0.001 0.000 0.207 73 L C 2.601 179.468 176.870 -0.005 0.000 1.078 73 L CA 2.299 57.154 54.840 0.024 0.000 0.749 73 L CB -0.906 41.212 42.059 0.099 0.000 0.901 73 L HN 0.460 nan 8.230 nan 0.000 0.433 74 D N 0.213 120.599 120.400 -0.024 0.000 2.133 74 D HA -0.297 4.343 4.640 0.001 0.000 0.195 74 D C 1.771 178.018 176.300 -0.090 0.000 0.997 74 D CA 1.800 55.771 54.000 -0.049 0.000 0.840 74 D CB 0.047 40.815 40.800 -0.054 0.000 0.947 74 D HN 0.309 nan 8.370 nan 0.000 0.452 75 D N -1.115 119.181 120.400 -0.172 0.000 2.097 75 D HA -0.107 4.533 4.640 0.001 0.000 0.197 75 D C 2.182 178.515 176.300 0.054 0.000 0.984 75 D CA 0.901 54.828 54.000 -0.122 0.000 0.826 75 D CB -0.089 40.550 40.800 -0.268 0.000 0.973 75 D HN 0.264 nan 8.370 nan 0.000 0.460 76 L N 0.085 121.306 121.223 -0.004 0.000 2.042 76 L HA -0.162 4.178 4.340 0.001 0.000 0.210 76 L C 2.679 179.597 176.870 0.079 0.000 1.076 76 L CA 1.238 56.097 54.840 0.032 0.000 0.749 76 L CB -0.341 41.697 42.059 -0.035 0.000 0.893 76 L HN 0.044 nan 8.230 nan 0.000 0.432 77 R N -0.436 120.085 120.500 0.035 0.000 2.105 77 R HA -0.144 4.196 4.340 0.001 0.000 0.239 77 R C 2.364 178.654 176.300 -0.016 0.000 1.135 77 R CA 1.166 57.279 56.100 0.020 0.000 0.967 77 R CB -0.327 29.979 30.300 0.009 0.000 0.861 77 R HN 0.363 nan 8.270 nan 0.000 0.442 78 R N -0.446 120.017 120.500 -0.062 0.000 2.159 78 R HA -0.163 4.177 4.340 0.001 0.000 0.237 78 R C 1.042 177.137 176.300 -0.341 0.000 1.131 78 R CA 1.328 57.303 56.100 -0.208 0.000 0.982 78 R CB -0.126 29.994 30.300 -0.301 0.000 0.868 78 R HN 0.352 nan 8.270 nan 0.000 0.453 79 Y N -0.152 120.121 120.300 -0.046 0.000 2.468 79 Y HA 0.130 4.680 4.550 0.001 0.000 0.268 79 Y C 0.716 176.602 175.900 -0.024 0.000 1.177 79 Y CA -0.181 57.893 58.100 -0.043 0.000 1.265 79 Y CB 0.591 39.010 38.460 -0.069 0.000 1.103 79 Y HN -0.095 nan 8.280 nan 0.000 0.522 80 S N -0.312 115.425 115.700 0.061 0.000 3.587 80 S HA -0.149 4.322 4.470 0.001 0.000 0.337 80 S C 0.062 174.714 174.600 0.086 0.000 1.119 80 S CA 0.355 58.589 58.200 0.056 0.000 0.976 80 S CB -2.004 61.220 63.200 0.039 0.000 0.922 80 S HN 0.141 nan 8.310 nan 0.000 0.503 81 V N 2.234 122.210 119.914 0.105 0.000 2.508 81 V HA 0.176 4.296 4.120 0.001 0.000 0.281 81 V C 0.786 176.951 176.094 0.118 0.000 1.041 81 V CA -0.503 61.864 62.300 0.112 0.000 1.016 81 V CB 1.035 32.915 31.823 0.096 0.000 0.984 81 V HN 0.417 nan 8.190 nan 0.000 0.478 82 D N 4.472 124.955 120.400 0.138 0.000 2.417 82 D HA 0.128 4.768 4.640 0.001 0.000 0.250 82 D C 0.361 176.752 176.300 0.150 0.000 1.166 82 D CA 0.224 54.301 54.000 0.130 0.000 0.881 82 D CB 1.088 41.980 40.800 0.152 0.000 1.164 82 D HN 0.485 nan 8.370 nan 0.000 0.467 83 L N 4.277 125.565 121.223 0.108 0.000 3.014 83 L HA 0.248 4.588 4.340 0.001 0.000 0.263 83 L C 2.172 179.075 176.870 0.054 0.000 1.207 83 L CA -0.407 54.505 54.840 0.120 0.000 1.017 83 L CB 0.078 42.213 42.059 0.128 0.000 1.360 83 L HN 0.362 nan 8.230 nan 0.000 0.560 84 R N 0.763 121.231 120.500 -0.053 0.000 2.133 84 R HA -0.212 4.128 4.340 0.001 0.000 0.247 84 R C 1.000 177.107 176.300 -0.322 0.000 1.151 84 R CA 2.005 57.952 56.100 -0.254 0.000 0.971 84 R CB -0.120 29.879 30.300 -0.502 0.000 0.866 84 R HN 0.398 nan 8.270 nan 0.000 0.447 85 Y N 0.256 120.596 120.300 0.067 0.000 2.493 85 Y HA 0.174 4.725 4.550 0.001 0.000 0.275 85 Y C 0.177 176.061 175.900 -0.027 0.000 1.183 85 Y CA -0.514 57.597 58.100 0.018 0.000 1.258 85 Y CB 0.699 39.151 38.460 -0.013 0.000 1.108 85 Y HN -0.097 nan 8.280 nan 0.000 0.521 86 T N 1.779 116.374 114.554 0.068 0.000 2.822 86 T HA 0.011 4.362 4.350 0.001 0.000 0.288 86 T C 0.260 174.867 174.700 -0.155 0.000 0.991 86 T CA 0.229 62.269 62.100 -0.099 0.000 1.176 86 T CB 0.429 69.175 68.868 -0.204 0.000 0.951 86 T HN -0.107 nan 8.240 nan 0.000 0.526 87 V N 6.101 125.902 119.914 -0.188 0.000 2.322 87 V HA 0.251 4.372 4.120 0.001 0.000 0.258 87 V C 0.121 176.095 176.094 -0.200 0.000 1.074 87 V CA -0.631 61.608 62.300 -0.102 0.000 0.909 87 V CB -0.783 31.017 31.823 -0.038 0.000 1.090 87 V HN 0.692 nan 8.190 nan 0.000 0.486 88 F N 3.390 123.369 119.950 0.048 0.000 2.495 88 F HA 0.331 4.858 4.527 0.001 0.000 0.365 88 F C 0.935 176.755 175.800 0.034 0.000 1.090 88 F CA 0.191 58.217 58.000 0.043 0.000 1.235 88 F CB 0.579 39.602 39.000 0.039 0.000 1.119 88 F HN 0.380 nan 8.300 nan 0.000 0.562 89 Q N 1.520 121.423 119.800 0.172 0.000 2.312 89 Q HA 0.233 4.574 4.340 0.001 0.000 0.263 89 Q C 0.736 176.803 176.000 0.112 0.000 0.995 89 Q CA -0.285 55.581 55.803 0.106 0.000 0.853 89 Q CB 1.711 30.482 28.738 0.056 0.000 1.300 89 Q HN 0.783 nan 8.270 nan 0.000 0.448 90 T N -2.567 112.036 114.554 0.082 0.000 3.129 90 T HA 0.060 4.410 4.350 0.001 0.000 0.251 90 T C 0.787 175.515 174.700 0.046 0.000 1.117 90 T CA 0.287 62.426 62.100 0.064 0.000 1.034 90 T CB -0.046 68.851 68.868 0.049 0.000 0.968 90 T HN 0.602 nan 8.240 nan 0.000 0.526 91 T N -2.032 112.547 114.554 0.042 0.000 2.916 91 T HA 0.697 5.048 4.350 0.001 0.000 0.292 91 T C 0.359 175.077 174.700 0.030 0.000 1.055 91 T CA -0.216 61.903 62.100 0.030 0.000 1.009 91 T CB 1.676 70.558 68.868 0.022 0.000 1.118 91 T HN 1.103 nan 8.240 nan 0.000 0.497 92 G N 0.926 109.740 108.800 0.022 0.000 2.728 92 G HA2 0.321 4.281 3.960 0.001 0.000 0.294 92 G HA3 0.321 4.281 3.960 0.001 0.000 0.294 92 G C -0.279 174.634 174.900 0.022 0.000 1.342 92 G CA -0.139 44.972 45.100 0.019 0.000 0.866 92 G HN 2.220 nan 8.290 nan 0.000 0.534 93 S N -2.068 113.643 115.700 0.017 0.000 2.627 93 S HA 0.752 5.222 4.470 0.001 0.000 0.283 93 S C -0.172 174.437 174.600 0.017 0.000 1.127 93 S CA -0.197 58.013 58.200 0.017 0.000 0.863 93 S CB 1.884 65.085 63.200 0.003 0.000 1.121 93 S HN 1.848 nan 8.310 nan 0.000 0.479 94 V N 3.266 123.190 119.914 0.017 0.000 2.557 94 V HA 0.207 4.328 4.120 0.001 0.000 0.301 94 V C -1.917 174.177 176.094 -0.000 0.000 1.026 94 V CA -0.691 61.616 62.300 0.011 0.000 1.137 94 V CB -0.475 31.355 31.823 0.011 0.000 0.917 94 V HN 0.779 nan 8.190 nan 0.000 0.484 95 P HA 0.261 nan 4.420 nan 0.000 0.272 95 P C -0.762 176.553 177.300 0.024 0.000 1.223 95 P CA -0.166 62.959 63.100 0.042 0.000 0.784 95 P CB 0.566 32.300 31.700 0.057 0.000 0.923 96 I N 0.982 121.599 120.570 0.077 0.000 2.493 96 I HA 0.582 4.753 4.170 0.001 0.000 0.298 96 I C 0.253 176.503 176.117 0.222 0.000 0.998 96 I CA -1.400 59.939 61.300 0.065 0.000 1.137 96 I CB 1.106 39.108 38.000 0.003 0.000 1.310 96 I HN 0.340 nan 8.210 nan 0.000 0.445 97 A N 4.015 126.910 122.820 0.125 0.000 2.343 97 A HA 0.716 5.036 4.320 0.001 0.000 0.316 97 A C -0.287 177.366 177.584 0.115 0.000 1.104 97 A CA -0.467 51.653 52.037 0.137 0.000 0.768 97 A CB 0.866 19.910 19.000 0.073 0.000 1.213 97 A HN 0.651 nan 8.150 nan 0.000 0.456 98 T N 2.336 116.973 114.554 0.139 0.000 2.728 98 T HA 0.472 4.822 4.350 0.001 0.000 0.296 98 T C -0.304 174.435 174.700 0.065 0.000 0.940 98 T CA -0.008 62.159 62.100 0.111 0.000 1.013 98 T CB 0.360 69.321 68.868 0.156 0.000 0.912 98 T HN 0.437 nan 8.240 nan 0.000 0.484 99 V N 5.880 125.831 119.914 0.060 0.000 2.409 99 V HA 0.460 4.581 4.120 0.001 0.000 0.291 99 V C 0.001 176.129 176.094 0.056 0.000 1.020 99 V CA -0.866 61.467 62.300 0.056 0.000 0.848 99 V CB 1.455 33.309 31.823 0.050 0.000 0.990 99 V HN 0.799 nan 8.190 nan 0.000 0.430 100 I N 5.963 126.572 120.570 0.065 0.000 2.312 100 I HA 0.449 4.619 4.170 0.001 0.000 0.290 100 I C -0.393 175.775 176.117 0.085 0.000 1.008 100 I CA -0.184 61.155 61.300 0.066 0.000 1.226 100 I CB 1.212 39.253 38.000 0.069 0.000 1.371 100 I HN 0.428 nan 8.210 nan 0.000 0.468 101 I N 6.000 126.608 120.570 0.063 0.000 2.354 101 I HA 0.213 4.383 4.170 0.001 0.000 0.292 101 I C 0.022 176.178 176.117 0.064 0.000 0.989 101 I CA -0.617 60.717 61.300 0.056 0.000 1.188 101 I CB 1.466 39.483 38.000 0.029 0.000 1.342 101 I HN 0.520 nan 8.210 nan 0.000 0.457 102 N N 5.818 124.567 118.700 0.082 0.000 2.406 102 N HA 0.010 4.750 4.740 0.001 0.000 0.251 102 N C 0.870 176.406 175.510 0.044 0.000 1.069 102 N CA 0.285 53.385 53.050 0.083 0.000 0.947 102 N CB 0.959 39.519 38.487 0.122 0.000 1.111 102 N HN 0.605 nan 8.380 nan 0.000 0.497 103 E N 3.306 123.526 120.200 0.033 0.000 2.118 103 E HA -0.228 4.123 4.350 0.001 0.000 0.195 103 E C 1.259 177.869 176.600 0.017 0.000 0.992 103 E CA 1.256 57.667 56.400 0.019 0.000 0.804 103 E CB 0.100 29.809 29.700 0.015 0.000 0.741 103 E HN 0.744 nan 8.360 nan 0.000 0.458 104 A N 0.605 123.439 122.820 0.023 0.000 1.902 104 A HA -0.189 4.131 4.320 0.001 0.000 0.217 104 A C 2.262 179.854 177.584 0.014 0.000 1.181 104 A CA 2.328 54.376 52.037 0.019 0.000 0.623 104 A CB -0.384 18.631 19.000 0.026 0.000 0.818 104 A HN 0.426 nan 8.150 nan 0.000 0.443 105 S N -3.651 112.058 115.700 0.015 0.000 2.524 105 S HA 0.422 4.893 4.470 0.001 0.000 0.222 105 S C 1.460 176.059 174.600 -0.002 0.000 1.040 105 S CA 1.148 59.350 58.200 0.004 0.000 0.915 105 S CB 0.218 63.417 63.200 -0.001 0.000 0.831 105 S HN 1.958 nan 8.310 nan 0.000 0.492 106 G N 2.058 110.859 108.800 0.002 0.000 2.184 106 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 106 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 106 G C 0.245 175.141 174.900 -0.007 0.000 0.975 106 G CA 0.358 45.455 45.100 -0.006 0.000 0.642 106 G HN 1.497 nan 8.290 nan 0.000 0.536 107 S N 0.320 116.018 115.700 -0.003 0.000 2.573 107 S HA 0.536 5.007 4.470 0.001 0.000 0.277 107 S C 0.466 175.073 174.600 0.011 0.000 1.346 107 S CA 0.525 58.718 58.200 -0.012 0.000 1.034 107 S CB 1.507 64.686 63.200 -0.034 0.000 0.879 107 S HN 1.305 nan 8.310 nan 0.000 0.528 108 R N 1.089 121.593 120.500 0.005 0.000 2.561 108 R HA 0.497 4.838 4.340 0.001 0.000 0.297 108 R C -1.741 174.580 176.300 0.035 0.000 0.969 108 R CA -0.456 55.660 56.100 0.027 0.000 0.879 108 R CB 0.795 31.102 30.300 0.013 0.000 1.178 108 R HN 0.624 nan 8.270 nan 0.000 0.445 109 T N 5.275 119.876 114.554 0.077 0.000 2.809 109 T HA 0.504 4.854 4.350 0.001 0.000 0.284 109 T C 0.087 174.835 174.700 0.080 0.000 0.992 109 T CA -0.474 61.681 62.100 0.092 0.000 0.957 109 T CB 0.898 69.895 68.868 0.215 0.000 0.942 109 T HN 0.509 nan 8.240 nan 0.000 0.439 110 I N 4.256 124.865 120.570 0.065 0.000 2.355 110 I HA 0.374 4.544 4.170 0.001 0.000 0.288 110 I C -0.425 175.719 176.117 0.044 0.000 0.999 110 I CA -0.794 60.548 61.300 0.069 0.000 1.163 110 I CB 1.302 39.356 38.000 0.091 0.000 1.316 110 I HN 0.345 nan 8.210 nan 0.000 0.454 111 L N 7.859 129.064 121.223 -0.030 0.000 2.262 111 L HA 0.434 4.774 4.340 0.001 0.000 0.288 111 L C -0.527 176.095 176.870 -0.412 0.000 1.035 111 L CA -0.741 53.968 54.840 -0.217 0.000 0.820 111 L CB 0.118 42.070 42.059 -0.178 0.000 1.204 111 L HN 0.559 nan 8.230 nan 0.000 0.424 112 Y N 1.849 121.814 120.300 -0.558 0.000 2.675 112 Y HA 0.778 5.328 4.550 0.001 0.000 0.328 112 Y C -1.043 174.318 175.900 -0.898 0.000 1.092 112 Y CA -1.371 56.350 58.100 -0.632 0.000 1.190 112 Y CB 0.981 39.303 38.460 -0.229 0.000 1.350 112 Y HN 0.252 nan 8.280 nan 0.000 0.525 113 Y N -0.940 119.463 120.300 0.172 0.000 2.634 113 Y HA 0.319 4.869 4.550 0.001 0.000 0.340 113 Y C -0.455 175.512 175.900 0.111 0.000 1.058 113 Y CA -1.502 56.626 58.100 0.047 0.000 1.081 113 Y CB 0.907 39.383 38.460 0.027 0.000 1.295 113 Y HN 0.533 nan 8.280 nan 0.000 0.487 114 D N 0.956 121.482 120.400 0.209 0.000 2.474 114 D HA -0.039 4.602 4.640 0.001 0.000 0.232 114 D C 0.180 176.559 176.300 0.132 0.000 1.177 114 D CA 0.138 54.221 54.000 0.137 0.000 0.876 114 D CB 0.462 41.314 40.800 0.086 0.000 1.208 114 D HN 0.419 nan 8.370 nan 0.000 0.464 115 R N 0.414 120.968 120.500 0.090 0.000 2.537 115 R HA -0.016 4.324 4.340 0.001 0.000 0.281 115 R C 0.711 177.042 176.300 0.051 0.000 0.988 115 R CA 0.379 56.516 56.100 0.062 0.000 1.077 115 R CB 0.271 30.590 30.300 0.033 0.000 0.932 115 R HN 0.458 nan 8.270 nan 0.000 0.409 116 S N 4.888 120.616 115.700 0.046 0.000 2.559 116 S HA 0.180 4.650 4.470 0.001 0.000 0.226 116 S C 0.302 174.915 174.600 0.022 0.000 1.000 116 S CA -0.299 57.921 58.200 0.033 0.000 0.948 116 S CB -0.184 63.036 63.200 0.033 0.000 0.870 116 S HN 0.583 nan 8.310 nan 0.000 0.497 117 L N -2.657 118.578 121.223 0.020 0.000 2.794 117 L HA 0.705 5.046 4.340 0.001 0.000 0.261 117 L C -3.540 173.335 176.870 0.009 0.000 0.989 117 L CA -2.116 52.734 54.840 0.016 0.000 0.900 117 L CB 0.735 42.805 42.059 0.018 0.000 1.473 117 L HN -0.301 nan 8.230 nan 0.000 0.414 118 P HA 0.154 nan 4.420 nan 0.000 0.266 118 P C -1.210 176.083 177.300 -0.010 0.000 1.195 118 P CA 0.199 63.299 63.100 -0.001 0.000 0.768 118 P CB 0.375 32.078 31.700 0.004 0.000 0.838 119 D N 0.930 121.318 120.400 -0.020 0.000 2.344 119 D HA 0.072 4.712 4.640 0.001 0.000 0.244 119 D C 0.114 176.391 176.300 -0.038 0.000 1.134 119 D CA -0.153 53.827 54.000 -0.035 0.000 0.930 119 D CB 0.701 41.474 40.800 -0.046 0.000 1.175 119 D HN 0.010 nan 8.370 nan 0.000 0.437 120 V N 1.860 121.742 119.914 -0.053 0.000 2.540 120 V HA 0.027 4.147 4.120 0.001 0.000 0.297 120 V C 0.945 177.009 176.094 -0.049 0.000 1.024 120 V CA 0.234 62.504 62.300 -0.050 0.000 1.105 120 V CB 0.481 32.260 31.823 -0.073 0.000 0.938 120 V HN 0.597 nan 8.190 nan 0.000 0.482 121 S N 4.366 120.052 115.700 -0.024 0.000 2.690 121 S HA 0.675 5.146 4.470 0.001 0.000 0.291 121 S C 1.206 175.803 174.600 -0.005 0.000 1.138 121 S CA -0.166 58.019 58.200 -0.025 0.000 1.013 121 S CB 1.867 65.060 63.200 -0.011 0.000 1.053 121 S HN 0.966 nan 8.310 nan 0.000 0.539 122 A N 1.495 124.301 122.820 -0.023 0.000 1.917 122 A HA -0.043 4.278 4.320 0.001 0.000 0.219 122 A C 2.159 179.778 177.584 0.058 0.000 1.182 122 A CA 2.363 54.402 52.037 0.003 0.000 0.633 122 A CB -1.970 17.010 19.000 -0.032 0.000 0.819 122 A HN 0.900 nan 8.150 nan 0.000 0.448 123 T N 0.157 114.729 114.554 0.031 0.000 2.788 123 T HA -0.117 4.233 4.350 0.001 0.000 0.268 123 T C 1.462 176.184 174.700 0.038 0.000 1.044 123 T CA 1.420 63.539 62.100 0.032 0.000 1.139 123 T CB -0.401 68.479 68.868 0.019 0.000 0.867 123 T HN 0.489 nan 8.240 nan 0.000 0.454 124 D N 0.652 121.078 120.400 0.043 0.000 2.097 124 D HA -0.064 4.576 4.640 0.001 0.000 0.195 124 D C 1.693 178.013 176.300 0.033 0.000 0.989 124 D CA 0.883 54.909 54.000 0.043 0.000 0.827 124 D CB -0.459 40.365 40.800 0.040 0.000 0.966 124 D HN 0.354 nan 8.370 nan 0.000 0.456 125 F N 1.844 121.736 119.950 -0.097 0.000 2.293 125 F HA -0.088 4.440 4.527 0.001 0.000 0.300 125 F C 2.101 177.825 175.800 -0.127 0.000 1.086 125 F CA 1.048 58.959 58.000 -0.148 0.000 1.375 125 F CB -0.001 38.905 39.000 -0.157 0.000 1.045 125 F HN -0.105 nan 8.300 nan 0.000 0.516 126 E N 0.088 120.282 120.200 -0.010 0.000 2.219 126 E HA -0.257 4.093 4.350 0.001 0.000 0.198 126 E C 1.790 178.309 176.600 -0.135 0.000 0.998 126 E CA 1.369 57.736 56.400 -0.055 0.000 0.818 126 E CB -0.116 29.589 29.700 0.008 0.000 0.741 126 E HN 0.484 nan 8.360 nan 0.000 0.477 127 K N 0.288 120.606 120.400 -0.137 0.000 2.418 127 K HA 0.053 4.374 4.320 0.001 0.000 0.195 127 K C 0.200 176.715 176.600 -0.141 0.000 1.035 127 K CA -0.019 56.223 56.287 -0.075 0.000 1.003 127 K CB 0.540 33.055 32.500 0.024 0.000 0.793 127 K HN -0.078 nan 8.250 nan 0.000 0.494 128 V N 2.938 122.566 119.914 -0.476 0.000 2.585 128 V HA -0.070 4.050 4.120 0.001 0.000 0.296 128 V C 0.260 176.157 176.094 -0.328 0.000 1.035 128 V CA -0.168 61.691 62.300 -0.736 0.000 1.084 128 V CB 0.607 31.698 31.823 -1.220 0.000 0.953 128 V HN 0.174 nan 8.190 nan 0.000 0.483 129 D N 4.499 124.862 120.400 -0.061 0.000 2.416 129 D HA 0.124 4.765 4.640 0.001 0.000 0.240 129 D C 0.981 177.258 176.300 -0.038 0.000 1.250 129 D CA 0.125 54.120 54.000 -0.009 0.000 0.967 129 D CB 0.593 41.430 40.800 0.062 0.000 1.059 129 D HN 0.495 nan 8.370 nan 0.000 0.512 130 L N 2.486 123.639 121.223 -0.117 0.000 2.265 130 L HA -0.136 4.205 4.340 0.001 0.000 0.215 130 L C 2.444 179.236 176.870 -0.130 0.000 1.117 130 L CA 1.298 56.044 54.840 -0.157 0.000 0.782 130 L CB -0.547 41.190 42.059 -0.537 0.000 0.914 130 L HN 0.456 nan 8.230 nan 0.000 0.441 131 T N -3.800 110.707 114.554 -0.077 0.000 3.051 131 T HA -0.140 4.211 4.350 0.001 0.000 0.269 131 T C 1.621 176.257 174.700 -0.108 0.000 1.127 131 T CA 0.602 62.697 62.100 -0.008 0.000 1.107 131 T CB -0.082 68.808 68.868 0.036 0.000 0.898 131 T HN 0.285 nan 8.240 nan 0.000 0.517 132 Q N -0.008 119.607 119.800 -0.308 0.000 2.425 132 Q HA 0.304 4.644 4.340 0.001 0.000 0.204 132 Q C -0.425 175.174 176.000 -0.668 0.000 0.933 132 Q CA 0.288 55.746 55.803 -0.575 0.000 0.939 132 Q CB 0.087 28.290 28.738 -0.891 0.000 1.044 132 Q HN 0.652 nan 8.270 nan 0.000 0.513 133 F N 0.440 120.415 119.950 0.042 0.000 2.520 133 F HA 0.267 4.795 4.527 0.001 0.000 0.322 133 F C 1.114 176.969 175.800 0.091 0.000 1.103 133 F CA -0.973 57.072 58.000 0.075 0.000 0.926 133 F CB 1.512 40.550 39.000 0.063 0.000 1.154 133 F HN -0.177 nan 8.300 nan 0.000 0.453 134 K N 0.993 121.586 120.400 0.322 0.000 2.353 134 K HA 0.125 4.446 4.320 0.001 0.000 0.195 134 K C -0.452 176.348 176.600 0.333 0.000 1.031 134 K CA 0.058 56.502 56.287 0.261 0.000 1.079 134 K CB 1.216 33.849 32.500 0.223 0.000 0.857 134 K HN 0.547 nan 8.250 nan 0.000 0.535 135 W N 1.208 122.607 121.300 0.165 0.000 3.425 135 W HA 0.465 5.125 4.660 0.001 0.000 0.318 135 W C -2.179 174.403 176.519 0.104 0.000 1.201 135 W CA -1.207 56.214 57.345 0.127 0.000 1.212 135 W CB 1.337 30.866 29.460 0.116 0.000 1.355 135 W HN -0.146 nan 8.180 nan 0.000 0.515 136 I N 4.964 125.677 120.570 0.239 0.000 2.447 136 I HA 0.147 4.317 4.170 0.001 0.000 0.287 136 I C -0.795 175.495 176.117 0.288 0.000 1.023 136 I CA -0.791 60.622 61.300 0.189 0.000 1.083 136 I CB 2.290 40.311 38.000 0.035 0.000 1.245 136 I HN 0.350 nan 8.210 nan 0.000 0.434 137 H N 6.892 126.106 119.070 0.240 0.000 2.466 137 H HA 0.638 5.194 4.556 0.001 0.000 0.338 137 H C -1.308 174.063 175.328 0.072 0.000 1.091 137 H CA -0.394 55.794 56.048 0.232 0.000 1.207 137 H CB 1.364 31.299 29.762 0.288 0.000 1.466 137 H HN 0.443 nan 8.280 nan 0.000 0.493 138 I N 4.612 124.868 120.570 -0.524 0.000 2.382 138 I HA 0.151 4.322 4.170 0.001 0.000 0.286 138 I C -0.109 175.701 176.117 -0.511 0.000 1.002 138 I CA -0.712 60.331 61.300 -0.428 0.000 1.135 138 I CB 1.624 39.437 38.000 -0.313 0.000 1.288 138 I HN 0.648 nan 8.210 nan 0.000 0.448 139 E N 5.821 125.842 120.200 -0.299 0.000 2.166 139 E HA 0.229 4.579 4.350 0.001 0.000 0.279 139 E C 0.302 176.829 176.600 -0.122 0.000 1.095 139 E CA -0.490 55.828 56.400 -0.136 0.000 0.888 139 E CB 0.992 30.684 29.700 -0.012 0.000 1.041 139 E HN 0.803 nan 8.360 nan 0.000 0.414 140 G N 4.321 113.065 108.800 -0.094 0.000 2.313 140 G HA2 0.013 3.974 3.960 0.001 0.000 0.250 140 G HA3 0.013 3.974 3.960 0.001 0.000 0.250 140 G C 0.220 175.059 174.900 -0.102 0.000 1.281 140 G CA -0.067 44.971 45.100 -0.103 0.000 0.917 140 G HN 0.772 nan 8.290 nan 0.000 0.501 141 R N 1.499 121.927 120.500 -0.120 0.000 5.324 141 R HA 0.041 4.381 4.340 0.001 0.000 0.103 141 R C -0.148 176.083 176.300 -0.115 0.000 0.980 141 R CA -0.046 55.989 56.100 -0.108 0.000 0.877 141 R CB 0.106 30.350 30.300 -0.094 0.000 1.354 141 R HN 0.577 nan 8.270 nan 0.000 0.391 142 N N 1.376 120.005 118.700 -0.118 0.000 2.949 142 N HA 0.200 4.941 4.740 0.001 0.000 0.243 142 N C 0.056 175.484 175.510 -0.137 0.000 1.113 142 N CA 0.304 53.286 53.050 -0.114 0.000 0.980 142 N CB 1.586 40.016 38.487 -0.095 0.000 1.256 142 N HN 0.417 nan 8.380 nan 0.000 0.508 143 A N 1.932 124.666 122.820 -0.144 0.000 1.930 143 A HA -0.193 4.128 4.320 0.001 0.000 0.217 143 A C 2.252 179.736 177.584 -0.166 0.000 1.175 143 A CA 1.731 53.668 52.037 -0.165 0.000 0.627 143 A CB -0.689 18.213 19.000 -0.164 0.000 0.815 143 A HN 0.717 nan 8.150 nan 0.000 0.443 144 S N -0.141 115.480 115.700 -0.132 0.000 2.368 144 S HA -0.197 4.273 4.470 0.001 0.000 0.225 144 S C 1.697 176.218 174.600 -0.132 0.000 1.030 144 S CA 1.470 59.601 58.200 -0.116 0.000 0.999 144 S CB -0.432 62.718 63.200 -0.083 0.000 0.844 144 S HN 0.528 nan 8.310 nan 0.000 0.459 145 E N 1.599 121.721 120.200 -0.129 0.000 2.077 145 E HA -0.115 4.236 4.350 0.001 0.000 0.193 145 E C 2.399 178.877 176.600 -0.204 0.000 0.989 145 E CA 1.304 57.622 56.400 -0.137 0.000 0.800 145 E CB -0.520 29.112 29.700 -0.114 0.000 0.746 145 E HN 0.761 nan 8.360 nan 0.000 0.452 146 Q N 0.269 119.926 119.800 -0.238 0.000 2.167 146 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 146 Q C 2.339 178.097 176.000 -0.402 0.000 0.970 146 Q CA 0.786 56.393 55.803 -0.326 0.000 0.855 146 Q CB 0.033 28.594 28.738 -0.295 0.000 0.911 146 Q HN 0.072 nan 8.270 nan 0.000 0.438 147 V N 1.510 121.190 119.914 -0.389 0.000 2.332 147 V HA -0.302 3.819 4.120 0.001 0.000 0.248 147 V C 2.035 177.869 176.094 -0.434 0.000 1.055 147 V CA 1.860 63.823 62.300 -0.562 0.000 1.038 147 V CB -0.399 31.169 31.823 -0.424 0.000 0.651 147 V HN 0.328 nan 8.190 nan 0.000 0.450 148 K N -0.559 119.680 120.400 -0.267 0.000 2.057 148 K HA -0.173 4.147 4.320 0.001 0.000 0.207 148 K C 2.169 178.656 176.600 -0.188 0.000 1.049 148 K CA 1.715 57.899 56.287 -0.172 0.000 0.931 148 K CB -0.314 32.121 32.500 -0.109 0.000 0.714 148 K HN 0.402 nan 8.250 nan 0.000 0.440 149 M N 0.730 120.144 119.600 -0.310 0.000 2.080 149 M HA -0.207 4.274 4.480 0.001 0.000 0.260 149 M C 2.195 178.249 176.300 -0.411 0.000 1.068 149 M CA 1.683 56.675 55.300 -0.513 0.000 1.109 149 M CB -0.508 31.460 32.600 -1.053 0.000 1.342 149 M HN 0.097 nan 8.290 nan 0.000 0.405 150 L N -0.334 120.643 121.223 -0.410 0.000 2.093 150 L HA -0.210 4.130 4.340 0.001 0.000 0.208 150 L C 2.569 179.382 176.870 -0.096 0.000 1.085 150 L CA 1.277 55.947 54.840 -0.282 0.000 0.755 150 L CB -0.574 41.220 42.059 -0.441 0.000 0.904 150 L HN 0.371 nan 8.230 nan 0.000 0.435 151 Q N -0.602 119.133 119.800 -0.107 0.000 2.119 151 Q HA -0.213 4.127 4.340 0.001 0.000 0.201 151 Q C 2.306 178.335 176.000 0.048 0.000 0.972 151 Q CA 1.147 56.965 55.803 0.025 0.000 0.847 151 Q CB -0.143 28.602 28.738 0.011 0.000 0.903 151 Q HN 0.372 nan 8.270 nan 0.000 0.433 152 R N 0.817 121.343 120.500 0.044 0.000 2.081 152 R HA -0.123 4.217 4.340 0.001 0.000 0.235 152 R C 2.079 178.468 176.300 0.149 0.000 1.131 152 R CA 1.156 57.323 56.100 0.112 0.000 0.960 152 R CB -0.139 30.269 30.300 0.180 0.000 0.856 152 R HN 0.247 nan 8.270 nan 0.000 0.436 153 I N 0.947 121.601 120.570 0.139 0.000 2.226 153 I HA -0.265 3.906 4.170 0.001 0.000 0.245 153 I C 1.713 177.916 176.117 0.143 0.000 1.100 153 I CA 1.174 62.557 61.300 0.138 0.000 1.374 153 I CB -0.354 37.696 38.000 0.085 0.000 1.057 153 I HN 0.155 nan 8.210 nan 0.000 0.413 154 D N 1.261 121.724 120.400 0.105 0.000 2.092 154 D HA -0.169 4.471 4.640 0.001 0.000 0.193 154 D C 2.306 178.659 176.300 0.089 0.000 0.994 154 D CA 1.735 55.790 54.000 0.092 0.000 0.828 154 D CB -0.269 40.587 40.800 0.094 0.000 0.963 154 D HN 0.334 nan 8.370 nan 0.000 0.450 155 A N 0.279 123.155 122.820 0.093 0.000 1.908 155 A HA -0.263 4.057 4.320 0.001 0.000 0.218 155 A C 2.053 179.688 177.584 0.084 0.000 1.181 155 A CA 2.239 54.321 52.037 0.075 0.000 0.627 155 A CB -1.056 17.988 19.000 0.073 0.000 0.818 155 A HN 0.431 nan 8.150 nan 0.000 0.445 156 H N 0.108 119.199 119.070 0.035 0.000 2.352 156 H HA -0.110 4.446 4.556 0.001 0.000 0.299 156 H C 1.914 177.257 175.328 0.024 0.000 1.097 156 H CA 2.081 58.148 56.048 0.032 0.000 1.311 156 H CB -0.078 29.710 29.762 0.044 0.000 1.377 156 H HN 0.406 nan 8.280 nan 0.000 0.504 157 N N -0.445 118.317 118.700 0.103 0.000 2.309 157 N HA -0.122 4.618 4.740 0.001 0.000 0.182 157 N C 1.995 177.485 175.510 -0.033 0.000 1.018 157 N CA 1.549 54.622 53.050 0.037 0.000 0.876 157 N CB -0.564 37.971 38.487 0.081 0.000 0.972 157 N HN 0.692 nan 8.380 nan 0.000 0.434 158 T N -1.223 113.318 114.554 -0.022 0.000 2.833 158 T HA -0.060 4.290 4.350 0.001 0.000 0.269 158 T C 1.561 176.228 174.700 -0.054 0.000 1.054 158 T CA 0.853 62.937 62.100 -0.027 0.000 1.135 158 T CB -0.145 68.717 68.868 -0.011 0.000 0.869 158 T HN 0.154 nan 8.240 nan 0.000 0.466 159 R N 1.173 121.615 120.500 -0.096 0.000 2.363 159 R HA 0.249 4.589 4.340 0.001 0.000 0.236 159 R C 0.105 176.321 176.300 -0.141 0.000 0.966 159 R CA 0.053 56.086 56.100 -0.112 0.000 1.100 159 R CB 0.126 30.352 30.300 -0.124 0.000 1.125 159 R HN 0.459 nan 8.270 nan 0.000 0.514 160 Q N 0.395 120.117 119.800 -0.129 0.000 2.377 160 Q HA 0.393 4.734 4.340 0.001 0.000 0.271 160 Q C -2.523 173.447 176.000 -0.049 0.000 1.077 160 Q CA -2.654 53.087 55.803 -0.103 0.000 0.820 160 Q CB 1.695 30.367 28.738 -0.110 0.000 1.347 160 Q HN -0.109 nan 8.270 nan 0.000 0.444 161 P HA 0.045 nan 4.420 nan 0.000 0.268 161 P C -1.882 175.413 177.300 -0.007 0.000 1.208 161 P CA -0.889 62.201 63.100 -0.016 0.000 0.777 161 P CB 0.006 31.701 31.700 -0.009 0.000 0.875 162 P HA -0.205 nan 4.420 nan 0.000 0.217 162 P C 1.524 178.829 177.300 0.007 0.000 1.148 162 P CA 2.130 65.230 63.100 -0.001 0.000 0.828 162 P CB -0.446 31.253 31.700 -0.002 0.000 0.783 163 E N 0.039 120.244 120.200 0.008 0.000 2.153 163 E HA -0.211 4.139 4.350 0.001 0.000 0.194 163 E C 1.745 178.361 176.600 0.026 0.000 0.988 163 E CA 1.151 57.560 56.400 0.015 0.000 0.811 163 E CB -1.251 28.456 29.700 0.012 0.000 0.746 163 E HN 0.314 nan 8.360 nan 0.000 0.466 164 Q N -0.145 119.671 119.800 0.026 0.000 2.189 164 Q HA 0.227 4.567 4.340 0.001 0.000 0.221 164 Q C -0.364 175.676 176.000 0.067 0.000 0.848 164 Q CA 0.018 55.848 55.803 0.045 0.000 1.007 164 Q CB 0.611 29.370 28.738 0.034 0.000 1.116 164 Q HN 0.450 nan 8.270 nan 0.000 0.481 165 K N 1.067 121.497 120.400 0.049 0.000 2.249 165 K HA 0.334 4.654 4.320 0.001 0.000 0.280 165 K C 0.060 176.698 176.600 0.062 0.000 1.033 165 K CA -0.335 55.986 56.287 0.057 0.000 0.946 165 K CB 1.241 33.753 32.500 0.019 0.000 1.005 165 K HN 0.074 nan 8.250 nan 0.000 0.469 166 I N 3.518 124.143 120.570 0.091 0.000 2.452 166 I HA 0.078 4.248 4.170 0.001 0.000 0.287 166 I C 0.751 176.817 176.117 -0.084 0.000 1.079 166 I CA -0.178 61.151 61.300 0.049 0.000 1.387 166 I CB 0.445 38.491 38.000 0.078 0.000 1.404 166 I HN 0.403 nan 8.210 nan 0.000 0.522 167 R N 5.153 125.526 120.500 -0.211 0.000 2.490 167 R HA 0.497 4.837 4.340 0.001 0.000 0.280 167 R C -1.166 174.638 176.300 -0.827 0.000 1.077 167 R CA -0.217 55.544 56.100 -0.565 0.000 1.065 167 R CB 0.885 30.684 30.300 -0.835 0.000 1.003 167 R HN 0.465 nan 8.270 nan 0.000 0.470 168 V N 3.366 122.873 119.914 -0.678 0.000 2.656 168 V HA 0.463 4.583 4.120 0.001 0.000 0.307 168 V C -0.743 175.196 176.094 -0.259 0.000 1.051 168 V CA -0.651 61.399 62.300 -0.416 0.000 0.893 168 V CB 2.002 33.726 31.823 -0.165 0.000 0.999 168 V HN 1.015 nan 8.190 nan 0.000 0.426 169 S N 2.967 118.714 115.700 0.078 0.000 2.568 169 S HA 0.936 5.406 4.470 0.001 0.000 0.293 169 S C -0.800 173.972 174.600 0.287 0.000 1.089 169 S CA -0.709 57.728 58.200 0.395 0.000 0.945 169 S CB 2.001 65.782 63.200 0.968 0.000 1.077 169 S HN 1.432 nan 8.310 nan 0.000 0.485 170 V N -1.171 118.910 119.914 0.279 0.000 2.925 170 V HA 0.775 4.895 4.120 0.001 0.000 0.311 170 V C -0.847 175.440 176.094 0.323 0.000 1.104 170 V CA -0.767 61.599 62.300 0.109 0.000 0.954 170 V CB 1.619 33.485 31.823 0.071 0.000 1.022 170 V HN 1.134 nan 8.190 nan 0.000 0.427 171 E N 2.160 122.473 120.200 0.188 0.000 2.158 171 E HA 0.664 5.014 4.350 0.001 0.000 0.271 171 E C -1.701 175.010 176.600 0.185 0.000 0.911 171 E CA -0.787 55.801 56.400 0.314 0.000 0.767 171 E CB 2.255 32.122 29.700 0.278 0.000 1.120 171 E HN 0.724 nan 8.360 nan 0.000 0.405 172 V N 5.644 125.710 119.914 0.254 0.000 2.275 172 V HA 0.139 4.260 4.120 0.001 0.000 0.272 172 V C 0.684 176.909 176.094 0.219 0.000 1.028 172 V CA -0.267 62.149 62.300 0.193 0.000 0.810 172 V CB 0.989 32.944 31.823 0.220 0.000 1.043 172 V HN 0.846 nan 8.190 nan 0.000 0.453 173 E N 3.220 123.499 120.200 0.131 0.000 2.290 173 E HA 0.136 4.487 4.350 0.001 0.000 0.197 173 E C 0.384 177.028 176.600 0.073 0.000 0.948 173 E CA 0.121 56.584 56.400 0.105 0.000 0.895 173 E CB 0.582 30.316 29.700 0.057 0.000 0.865 173 E HN 0.450 nan 8.360 nan 0.000 0.486 174 K N 2.340 122.762 120.400 0.037 0.000 2.143 174 K HA 0.240 4.560 4.320 0.001 0.000 0.272 174 K C -2.326 174.292 176.600 0.030 0.000 1.001 174 K CA -2.080 54.209 56.287 0.004 0.000 0.915 174 K CB 1.224 33.696 32.500 -0.047 0.000 1.047 174 K HN 0.025 nan 8.250 nan 0.000 0.458 175 P HA 0.150 nan 4.420 nan 0.000 0.226 175 P C -0.816 176.357 177.300 -0.211 0.000 1.783 175 P CA -0.146 62.928 63.100 -0.042 0.000 0.980 175 P CB -0.048 31.486 31.700 -0.277 0.000 1.967 176 R N 0.773 121.128 120.500 -0.242 0.000 2.437 176 R HA 0.173 4.514 4.340 0.001 0.000 0.310 176 R C 1.263 177.090 176.300 -0.788 0.000 0.955 176 R CA -0.562 55.320 56.100 -0.364 0.000 0.851 176 R CB 1.369 31.521 30.300 -0.246 0.000 1.161 176 R HN -0.011 nan 8.270 nan 0.000 0.446 177 E N 3.378 123.174 120.200 -0.673 0.000 2.114 177 E HA -0.312 4.038 4.350 0.001 0.000 0.199 177 E C 1.344 177.502 176.600 -0.737 0.000 1.008 177 E CA 2.429 58.335 56.400 -0.823 0.000 0.810 177 E CB 0.146 29.703 29.700 -0.239 0.000 0.739 177 E HN 0.746 nan 8.360 nan 0.000 0.456 178 E N 0.331 120.269 120.200 -0.437 0.000 2.209 178 E HA -0.215 4.135 4.350 0.001 0.000 0.196 178 E C 2.130 178.538 176.600 -0.320 0.000 0.993 178 E CA 1.449 57.677 56.400 -0.287 0.000 0.819 178 E CB -0.490 29.090 29.700 -0.200 0.000 0.745 178 E HN 0.422 nan 8.360 nan 0.000 0.477 179 L N -0.108 120.841 121.223 -0.457 0.000 2.313 179 L HA 0.019 4.359 4.340 0.001 0.000 0.214 179 L C 2.229 178.897 176.870 -0.336 0.000 1.119 179 L CA 0.629 55.261 54.840 -0.347 0.000 0.809 179 L CB -0.388 41.504 42.059 -0.279 0.000 0.933 179 L HN 0.157 nan 8.230 nan 0.000 0.449 180 F N 0.928 120.666 119.950 -0.355 0.000 2.269 180 F HA -0.240 4.288 4.527 0.001 0.000 0.301 180 F C 2.732 178.296 175.800 -0.393 0.000 1.082 180 F CA 0.482 58.116 58.000 -0.610 0.000 1.360 180 F CB -0.340 38.558 39.000 -0.170 0.000 1.041 180 F HN 0.300 nan 8.300 nan 0.000 0.512 181 Q N 1.218 121.009 119.800 -0.015 0.000 2.234 181 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 181 Q C 1.849 177.926 176.000 0.129 0.000 0.980 181 Q CA 1.490 57.335 55.803 0.071 0.000 0.869 181 Q CB -0.745 28.025 28.738 0.053 0.000 0.912 181 Q HN 0.520 nan 8.270 nan 0.000 0.436 182 L N -0.120 121.099 121.223 -0.007 0.000 2.275 182 L HA -0.049 4.292 4.340 0.001 0.000 0.215 182 L C 2.077 179.067 176.870 0.200 0.000 1.119 182 L CA 0.744 55.636 54.840 0.087 0.000 0.790 182 L CB -0.484 41.543 42.059 -0.054 0.000 0.919 182 L HN 0.215 nan 8.230 nan 0.000 0.443 183 F N 0.317 120.363 119.950 0.159 0.000 2.192 183 F HA -0.209 4.319 4.527 0.001 0.000 0.301 183 F C 2.313 178.108 175.800 -0.008 0.000 1.079 183 F CA 0.665 58.709 58.000 0.073 0.000 1.303 183 F CB -0.411 38.618 39.000 0.047 0.000 1.024 183 F HN 0.163 nan 8.300 nan 0.000 0.494 184 G N -1.927 106.959 108.800 0.144 0.000 2.985 184 G HA2 0.022 3.983 3.960 0.001 0.000 0.209 184 G HA3 0.022 3.983 3.960 0.001 0.000 0.209 184 G C -0.330 174.308 174.900 -0.437 0.000 1.165 184 G CA 0.001 45.004 45.100 -0.162 0.000 0.776 184 G HN 0.213 nan 8.290 nan 0.000 0.541 185 Y N -0.711 119.595 120.300 0.010 0.000 2.549 185 Y HA 0.589 5.140 4.550 0.001 0.000 0.339 185 Y C 0.728 176.616 175.900 -0.020 0.000 1.053 185 Y CA -0.360 57.726 58.100 -0.022 0.000 1.105 185 Y CB 2.122 40.555 38.460 -0.044 0.000 1.258 185 Y HN 0.337 nan 8.280 nan 0.000 0.478 186 G N 1.723 110.582 108.800 0.098 0.000 2.785 186 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 186 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 186 G C -0.363 174.520 174.900 -0.029 0.000 1.155 186 G CA -0.426 44.689 45.100 0.025 0.000 0.760 186 G HN 0.646 nan 8.290 nan 0.000 0.624 187 D N -0.781 119.568 120.400 -0.085 0.000 2.277 187 D HA 0.072 4.712 4.640 0.001 0.000 0.208 187 D C 1.213 177.482 176.300 -0.052 0.000 0.962 187 D CA 1.536 55.479 54.000 -0.095 0.000 0.865 187 D CB 0.520 41.210 40.800 -0.184 0.000 0.939 187 D HN 0.408 nan 8.370 nan 0.000 0.510 188 V N 1.272 121.171 119.914 -0.025 0.000 2.577 188 V HA 0.286 4.406 4.120 0.001 0.000 0.303 188 V C -0.307 175.764 176.094 -0.039 0.000 1.042 188 V CA -0.810 61.470 62.300 -0.033 0.000 0.872 188 V CB 2.842 34.693 31.823 0.046 0.000 0.998 188 V HN -0.288 nan 8.190 nan 0.000 0.423 189 V N 5.156 125.006 119.914 -0.107 0.000 2.376 189 V HA 0.499 4.620 4.120 0.001 0.000 0.287 189 V C -0.736 175.335 176.094 -0.037 0.000 1.015 189 V CA -0.434 61.881 62.300 0.026 0.000 0.834 189 V CB 1.378 33.263 31.823 0.103 0.000 1.001 189 V HN 0.685 nan 8.190 nan 0.000 0.428 190 F N 4.070 124.185 119.950 0.275 0.000 2.411 190 F HA 0.554 5.082 4.527 0.001 0.000 0.355 190 F C 0.219 176.185 175.800 0.277 0.000 1.117 190 F CA -0.436 57.734 58.000 0.283 0.000 1.139 190 F CB 1.666 40.855 39.000 0.314 0.000 1.120 190 F HN 0.309 nan 8.300 nan 0.000 0.493 191 V N 4.470 124.622 119.914 0.397 0.000 2.495 191 V HA 0.544 4.665 4.120 0.001 0.000 0.298 191 V C -0.201 176.064 176.094 0.284 0.000 1.031 191 V CA -0.565 61.949 62.300 0.357 0.000 0.871 191 V CB 1.758 33.749 31.823 0.281 0.000 0.988 191 V HN 0.814 nan 8.190 nan 0.000 0.432 192 S N 5.035 120.880 115.700 0.242 0.000 2.592 192 S HA 0.234 4.705 4.470 0.001 0.000 0.271 192 S C 1.151 175.792 174.600 0.069 0.000 1.326 192 S CA 0.330 58.608 58.200 0.131 0.000 1.024 192 S CB 1.106 64.361 63.200 0.091 0.000 0.921 192 S HN 0.965 nan 8.310 nan 0.000 0.527 193 K N 1.018 121.353 120.400 -0.109 0.000 2.074 193 K HA -0.252 4.069 4.320 0.001 0.000 0.209 193 K C 1.501 177.953 176.600 -0.248 0.000 1.048 193 K CA 2.184 58.208 56.287 -0.438 0.000 0.926 193 K CB -0.530 31.411 32.500 -0.932 0.000 0.713 193 K HN 0.787 nan 8.250 nan 0.000 0.444 194 D N -0.048 120.279 120.400 -0.122 0.000 2.117 194 D HA -0.138 4.502 4.640 0.001 0.000 0.197 194 D C 1.832 178.199 176.300 0.111 0.000 0.987 194 D CA 1.215 55.203 54.000 -0.019 0.000 0.829 194 D CB 0.040 40.835 40.800 -0.008 0.000 0.961 194 D HN 0.087 nan 8.370 nan 0.000 0.460 195 V N 0.759 120.771 119.914 0.164 0.000 2.295 195 V HA -0.232 3.889 4.120 0.001 0.000 0.246 195 V C 2.584 178.866 176.094 0.313 0.000 1.049 195 V CA 1.827 64.297 62.300 0.285 0.000 1.024 195 V CB -0.980 31.052 31.823 0.348 0.000 0.648 195 V HN 0.324 nan 8.190 nan 0.000 0.447 196 A N -0.144 122.856 122.820 0.301 0.000 1.865 196 A HA -0.276 4.044 4.320 0.001 0.000 0.217 196 A C 2.290 180.130 177.584 0.426 0.000 1.191 196 A CA 2.217 54.526 52.037 0.453 0.000 0.623 196 A CB -0.491 18.843 19.000 0.557 0.000 0.826 196 A HN 0.555 nan 8.150 nan 0.000 0.444 197 K N -1.564 119.017 120.400 0.302 0.000 2.097 197 K HA -0.188 4.133 4.320 0.001 0.000 0.206 197 K C 2.049 178.740 176.600 0.152 0.000 1.049 197 K CA 1.561 57.984 56.287 0.227 0.000 0.933 197 K CB -0.337 32.249 32.500 0.144 0.000 0.717 197 K HN 0.760 nan 8.250 nan 0.000 0.442 198 H N 0.888 120.017 119.070 0.097 0.000 2.422 198 H HA -0.032 4.524 4.556 0.001 0.000 0.298 198 H C 1.386 176.737 175.328 0.038 0.000 1.098 198 H CA 1.304 57.401 56.048 0.082 0.000 1.315 198 H CB 0.014 29.856 29.762 0.135 0.000 1.382 198 H HN 0.057 nan 8.280 nan 0.000 0.523 199 L N -0.842 120.348 121.223 -0.054 0.000 2.592 199 L HA 0.226 4.566 4.340 0.001 0.000 0.227 199 L C 1.424 177.974 176.870 -0.533 0.000 1.127 199 L CA 0.491 55.182 54.840 -0.249 0.000 0.884 199 L CB 0.288 42.311 42.059 -0.059 0.000 1.065 199 L HN 0.658 nan 8.230 nan 0.000 0.457 200 G N -0.199 108.377 108.800 -0.374 0.000 2.144 200 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 200 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 200 G C -0.001 174.653 174.900 -0.409 0.000 0.988 200 G CA -0.526 44.340 45.100 -0.391 0.000 0.659 200 G HN 0.199 nan 8.290 nan 0.000 0.522 201 F N 0.140 120.132 119.950 0.070 0.000 2.399 201 F HA 0.616 5.143 4.527 0.001 0.000 0.334 201 F C 1.266 177.152 175.800 0.144 0.000 1.097 201 F CA -0.901 57.141 58.000 0.069 0.000 1.076 201 F CB 1.447 40.483 39.000 0.059 0.000 1.162 201 F HN -0.124 nan 8.300 nan 0.000 0.495 202 Q N 0.821 120.747 119.800 0.210 0.000 2.247 202 Q HA 0.177 4.517 4.340 0.001 0.000 0.211 202 Q C -0.251 175.657 176.000 -0.153 0.000 0.861 202 Q CA 0.047 55.936 55.803 0.144 0.000 0.949 202 Q CB 0.724 29.502 28.738 0.067 0.000 1.115 202 Q HN 0.714 nan 8.270 nan 0.000 0.507 203 S N -2.372 113.015 115.700 -0.521 0.000 2.596 203 S HA 0.707 5.177 4.470 0.001 0.000 0.270 203 S C 0.558 174.436 174.600 -1.202 0.000 1.155 203 S CA -0.298 57.171 58.200 -1.218 0.000 0.827 203 S CB 1.254 64.079 63.200 -0.624 0.000 1.130 203 S HN -0.028 nan 8.310 nan 0.000 0.467 204 A N 0.868 122.977 122.820 -1.185 0.000 1.902 204 A HA -0.070 4.251 4.320 0.001 0.000 0.217 204 A C 1.976 179.410 177.584 -0.251 0.000 1.181 204 A CA 1.949 53.764 52.037 -0.369 0.000 0.623 204 A CB -1.254 17.723 19.000 -0.038 0.000 0.818 204 A HN 1.017 nan 8.150 nan 0.000 0.443 205 E N -0.175 119.863 120.200 -0.269 0.000 2.058 205 E HA -0.281 4.069 4.350 0.001 0.000 0.194 205 E C 1.973 178.450 176.600 -0.205 0.000 0.997 205 E CA 1.555 57.840 56.400 -0.191 0.000 0.801 205 E CB -0.242 29.350 29.700 -0.180 0.000 0.746 205 E HN 0.728 nan 8.360 nan 0.000 0.450 206 E N -0.244 119.822 120.200 -0.224 0.000 2.085 206 E HA -0.233 4.117 4.350 0.001 0.000 0.194 206 E C 1.948 178.304 176.600 -0.407 0.000 0.994 206 E CA 1.190 57.484 56.400 -0.176 0.000 0.801 206 E CB -0.181 29.485 29.700 -0.056 0.000 0.743 206 E HN 0.409 nan 8.360 nan 0.000 0.453 207 A N 0.670 123.203 122.820 -0.479 0.000 1.898 207 A HA -0.143 4.177 4.320 0.001 0.000 0.216 207 A C 2.168 179.366 177.584 -0.643 0.000 1.181 207 A CA 1.024 52.542 52.037 -0.864 0.000 0.620 207 A CB -0.608 18.244 19.000 -0.247 0.000 0.819 207 A HN 0.259 nan 8.150 nan 0.000 0.442 208 L N -1.005 120.023 121.223 -0.326 0.000 2.017 208 L HA -0.187 4.153 4.340 0.001 0.000 0.208 208 L C 2.914 179.674 176.870 -0.183 0.000 1.073 208 L CA 1.267 55.991 54.840 -0.194 0.000 0.745 208 L CB -0.516 41.482 42.059 -0.101 0.000 0.894 208 L HN 0.325 nan 8.230 nan 0.000 0.432 209 R N 0.060 120.438 120.500 -0.203 0.000 2.081 209 R HA -0.101 4.240 4.340 0.001 0.000 0.235 209 R C 2.241 178.451 176.300 -0.150 0.000 1.131 209 R CA 1.447 57.462 56.100 -0.141 0.000 0.960 209 R CB -0.942 29.286 30.300 -0.121 0.000 0.856 209 R HN 0.435 nan 8.270 nan 0.000 0.436 210 G N 0.369 108.980 108.800 -0.315 0.000 2.471 210 G HA2 -0.134 3.826 3.960 0.001 0.000 0.219 210 G HA3 -0.134 3.826 3.960 0.001 0.000 0.219 210 G C 1.343 176.111 174.900 -0.220 0.000 1.125 210 G CA 0.290 45.220 45.100 -0.283 0.000 0.775 210 G HN 0.210 nan 8.290 nan 0.000 0.548 211 L N -1.996 119.038 121.223 -0.316 0.000 2.781 211 L HA 0.316 4.657 4.340 0.001 0.000 0.245 211 L C 2.001 178.729 176.870 -0.237 0.000 1.118 211 L CA -0.322 54.336 54.840 -0.304 0.000 0.918 211 L CB 0.158 41.909 42.059 -0.513 0.000 1.246 211 L HN 0.124 nan 8.230 nan 0.000 0.526 212 Y N 1.670 121.840 120.300 -0.217 0.000 2.256 212 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 212 Y C 2.222 178.055 175.900 -0.111 0.000 1.155 212 Y CA 1.676 59.681 58.100 -0.157 0.000 1.203 212 Y CB -0.182 38.204 38.460 -0.123 0.000 0.980 212 Y HN 0.129 nan 8.280 nan 0.000 0.530 213 G N -0.484 108.281 108.800 -0.057 0.000 2.535 213 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 213 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 213 G C 1.629 176.454 174.900 -0.125 0.000 1.122 213 G CA 0.521 45.581 45.100 -0.065 0.000 0.769 213 G HN 0.387 nan 8.290 nan 0.000 0.549 214 R N -0.435 119.964 120.500 -0.168 0.000 2.280 214 R HA 0.214 4.555 4.340 0.001 0.000 0.195 214 R C 1.086 177.303 176.300 -0.140 0.000 0.935 214 R CA 0.078 56.117 56.100 -0.101 0.000 1.033 214 R CB 0.284 30.571 30.300 -0.021 0.000 0.964 214 R HN 0.370 nan 8.270 nan 0.000 0.489 215 V N 0.164 119.891 119.914 -0.313 0.000 3.170 215 V HA 0.288 4.409 4.120 0.001 0.000 0.309 215 V C 0.413 176.340 176.094 -0.279 0.000 1.071 215 V CA -1.212 60.910 62.300 -0.297 0.000 1.063 215 V CB 1.060 32.623 31.823 -0.433 0.000 1.123 215 V HN 0.216 nan 8.190 nan 0.000 0.464 216 R N 1.488 121.861 120.500 -0.212 0.000 2.679 216 R HA 0.320 4.660 4.340 0.001 0.000 0.269 216 R C 0.078 176.293 176.300 -0.142 0.000 1.076 216 R CA -0.637 55.357 56.100 -0.177 0.000 1.160 216 R CB 0.494 30.694 30.300 -0.167 0.000 1.054 216 R HN 0.829 nan 8.270 nan 0.000 0.507 217 K N 0.762 121.105 120.400 -0.095 0.000 2.491 217 K HA -0.032 4.289 4.320 0.001 0.000 0.279 217 K C 0.567 177.153 176.600 -0.023 0.000 1.026 217 K CA 1.629 57.890 56.287 -0.043 0.000 1.070 217 K CB 0.038 32.520 32.500 -0.029 0.000 0.887 217 K HN 0.914 nan 8.250 nan 0.000 0.481 218 G N 1.889 110.704 108.800 0.024 0.000 2.194 218 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 218 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 218 G C 0.105 175.032 174.900 0.044 0.000 0.987 218 G CA 0.022 45.142 45.100 0.033 0.000 0.635 218 G HN 0.897 nan 8.290 nan 0.000 0.520 219 A N -0.212 122.621 122.820 0.022 0.000 2.351 219 A HA 0.712 5.033 4.320 0.001 0.000 0.257 219 A C 0.374 178.023 177.584 0.109 0.000 1.087 219 A CA 0.388 52.429 52.037 0.007 0.000 0.798 219 A CB 1.082 20.034 19.000 -0.079 0.000 1.033 219 A HN 1.160 nan 8.150 nan 0.000 0.488 220 V N 2.432 122.386 119.914 0.067 0.000 2.370 220 V HA 0.341 4.462 4.120 0.001 0.000 0.283 220 V C -0.401 175.717 176.094 0.038 0.000 1.023 220 V CA -0.439 61.917 62.300 0.093 0.000 0.857 220 V CB 1.023 32.875 31.823 0.048 0.000 0.985 220 V HN 0.744 nan 8.190 nan 0.000 0.443 221 L N 6.996 128.281 121.223 0.103 0.000 2.282 221 L HA 0.680 5.021 4.340 0.001 0.000 0.288 221 L C -0.407 176.484 176.870 0.036 0.000 1.033 221 L CA 0.236 55.101 54.840 0.041 0.000 0.807 221 L CB 1.557 43.661 42.059 0.076 0.000 1.209 221 L HN 0.461 nan 8.230 nan 0.000 0.423 222 V N 4.390 124.310 119.914 0.009 0.000 2.540 222 V HA 0.469 4.589 4.120 0.001 0.000 0.302 222 V C -0.714 175.514 176.094 0.223 0.000 1.035 222 V CA -0.634 61.733 62.300 0.112 0.000 0.873 222 V CB 1.629 33.488 31.823 0.060 0.000 0.992 222 V HN 0.893 nan 8.190 nan 0.000 0.428 223 C N 5.126 124.565 119.300 0.232 0.000 2.442 223 C HA 0.828 5.288 4.460 0.001 0.000 0.335 223 C C 0.483 175.592 174.990 0.198 0.000 1.134 223 C CA -0.413 58.749 59.018 0.240 0.000 1.344 223 C CB -0.076 27.805 27.740 0.234 0.000 1.956 223 C HN 1.097 nan 8.230 nan 0.000 0.438 224 A N 5.218 128.069 122.820 0.052 0.000 2.331 224 A HA 0.606 4.927 4.320 0.001 0.000 0.283 224 A C -0.198 177.414 177.584 0.046 0.000 1.142 224 A CA -0.285 51.647 52.037 -0.176 0.000 0.812 224 A CB 0.391 18.950 19.000 -0.736 0.000 1.074 224 A HN 1.041 nan 8.150 nan 0.000 0.497 225 W N 2.721 123.954 121.300 -0.111 0.000 1.513 225 W HA 0.424 5.085 4.660 0.000 0.000 0.311 225 W C 0.550 177.042 176.519 -0.045 0.000 0.821 225 W CA 0.169 57.487 57.345 -0.044 0.000 2.622 225 W CB 0.240 29.701 29.460 0.001 0.000 1.907 225 W HN 1.326 nan 8.180 nan 0.000 0.562 226 A N 1.204 124.001 122.820 -0.037 0.000 5.218 226 A HA -0.412 3.909 4.320 0.001 0.000 0.318 226 A C 1.204 178.801 177.584 0.022 0.000 1.887 226 A CA 2.353 54.363 52.037 -0.044 0.000 0.712 226 A CB -1.225 17.724 19.000 -0.084 0.000 1.343 226 A HN 0.355 nan 8.150 nan 0.000 0.377 227 E N 0.958 121.183 120.200 0.041 0.000 2.418 227 E HA 0.111 4.462 4.350 0.001 0.000 0.197 227 E C 1.457 178.101 176.600 0.072 0.000 1.026 227 E CA 1.062 57.487 56.400 0.041 0.000 0.862 227 E CB -0.095 29.624 29.700 0.031 0.000 0.799 227 E HN 0.676 nan 8.360 nan 0.000 0.518 228 E N -0.046 120.245 120.200 0.150 0.000 2.476 228 E HA 0.177 4.527 4.350 0.001 0.000 0.191 228 E C 0.807 177.528 176.600 0.202 0.000 1.064 228 E CA 0.133 56.640 56.400 0.179 0.000 0.866 228 E CB 0.250 30.092 29.700 0.236 0.000 0.952 228 E HN 0.257 nan 8.360 nan 0.000 0.492 229 G N 1.434 110.300 108.800 0.110 0.000 2.512 229 G HA2 -0.139 3.821 3.960 0.001 0.000 0.240 229 G HA3 -0.139 3.821 3.960 0.001 0.000 0.240 229 G C -0.476 174.441 174.900 0.028 0.000 1.246 229 G CA -0.476 44.641 45.100 0.028 0.000 0.919 229 G HN 0.508 nan 8.290 nan 0.000 0.577 230 A N -0.610 122.196 122.820 -0.024 0.000 2.515 230 A HA 0.773 5.094 4.320 0.001 0.000 0.298 230 A C -1.252 176.400 177.584 0.112 0.000 1.059 230 A CA 0.312 52.377 52.037 0.047 0.000 0.698 230 A CB 1.979 21.006 19.000 0.046 0.000 1.289 230 A HN 0.939 nan 8.150 nan 0.000 0.404 231 D N -0.460 120.050 120.400 0.182 0.000 2.490 231 D HA 0.814 5.455 4.640 0.001 0.000 0.232 231 D C -0.298 176.096 176.300 0.157 0.000 1.053 231 D CA 0.309 54.414 54.000 0.175 0.000 0.914 231 D CB 2.088 42.974 40.800 0.144 0.000 1.431 231 D HN 0.937 nan 8.370 nan 0.000 0.483 232 A N 0.538 123.426 122.820 0.114 0.000 2.556 232 A HA 0.794 5.115 4.320 0.001 0.000 0.294 232 A C -2.029 175.574 177.584 0.031 0.000 1.091 232 A CA -0.578 51.510 52.037 0.085 0.000 0.704 232 A CB 1.428 20.484 19.000 0.094 0.000 1.300 232 A HN 0.421 nan 8.150 nan 0.000 0.406 233 L N 0.727 121.958 121.223 0.013 0.000 2.505 233 L HA 0.778 5.119 4.340 0.001 0.000 0.266 233 L C 0.094 176.918 176.870 -0.076 0.000 0.954 233 L CA 0.441 55.230 54.840 -0.086 0.000 0.852 233 L CB 1.727 43.706 42.059 -0.134 0.000 1.282 233 L HN 1.200 nan 8.230 nan 0.000 0.403 234 G N 3.461 112.167 108.800 -0.157 0.000 3.013 234 G HA2 0.592 4.552 3.960 0.001 0.000 0.278 234 G HA3 0.592 4.552 3.960 0.001 0.000 0.278 234 G C -2.375 172.389 174.900 -0.227 0.000 1.353 234 G CA -1.147 43.914 45.100 -0.066 0.000 1.043 234 G HN 0.450 nan 8.290 nan 0.000 0.523 235 P HA -0.033 nan 4.420 nan 0.000 0.221 235 P C 0.928 178.171 177.300 -0.094 0.000 1.145 235 P CA 1.369 64.465 63.100 -0.006 0.000 0.795 235 P CB 0.151 31.889 31.700 0.063 0.000 0.775 236 D N -1.740 118.599 120.400 -0.102 0.000 2.349 236 D HA 0.061 4.701 4.640 0.001 0.000 0.224 236 D C 1.472 177.699 176.300 -0.122 0.000 1.029 236 D CA 0.649 54.597 54.000 -0.086 0.000 0.879 236 D CB -1.076 39.691 40.800 -0.054 0.000 0.906 236 D HN 0.189 nan 8.370 nan 0.000 0.528 237 G N 0.245 108.920 108.800 -0.208 0.000 2.162 237 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 237 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 237 G C 0.021 174.825 174.900 -0.160 0.000 0.976 237 G CA 0.269 45.237 45.100 -0.221 0.000 0.655 237 G HN 0.479 nan 8.290 nan 0.000 0.533 238 K N 0.175 120.499 120.400 -0.126 0.000 2.285 238 K HA 0.510 4.831 4.320 0.001 0.000 0.286 238 K C 0.228 176.781 176.600 -0.078 0.000 1.072 238 K CA -0.842 55.395 56.287 -0.083 0.000 0.913 238 K CB 1.560 34.029 32.500 -0.052 0.000 1.067 238 K HN 0.145 nan 8.250 nan 0.000 0.479 239 L N 5.152 126.333 121.223 -0.069 0.000 2.462 239 L HA 0.130 4.470 4.340 0.001 0.000 0.272 239 L C -0.896 175.975 176.870 0.001 0.000 1.166 239 L CA 0.501 55.314 54.840 -0.045 0.000 0.880 239 L CB 0.137 42.165 42.059 -0.053 0.000 1.142 239 L HN 0.481 nan 8.230 nan 0.000 0.473 240 L N 4.998 126.241 121.223 0.033 0.000 2.330 240 L HA 0.569 4.910 4.340 0.001 0.000 0.271 240 L C -0.944 176.015 176.870 0.148 0.000 1.013 240 L CA -0.935 53.952 54.840 0.078 0.000 0.816 240 L CB 1.781 43.878 42.059 0.064 0.000 1.287 240 L HN 0.664 nan 8.230 nan 0.000 0.435 241 H N 0.492 119.592 119.070 0.050 0.000 2.974 241 H HA 0.549 5.106 4.556 0.001 0.000 0.366 241 H C -1.537 173.848 175.328 0.095 0.000 1.155 241 H CA -0.375 55.710 56.048 0.061 0.000 1.186 241 H CB 2.221 31.996 29.762 0.022 0.000 1.799 241 H HN 0.495 nan 8.280 nan 0.000 0.541 242 S N 3.073 118.407 115.700 -0.611 0.000 2.521 242 S HA 0.333 4.803 4.470 0.001 0.000 0.295 242 S C -1.114 173.047 174.600 -0.731 0.000 1.098 242 S CA -0.914 57.036 58.200 -0.416 0.000 0.999 242 S CB 0.811 64.028 63.200 0.028 0.000 1.034 242 S HN 0.698 nan 8.310 nan 0.000 0.483 243 D N 2.728 122.910 120.400 -0.364 0.000 2.368 243 D HA 0.437 5.077 4.640 0.001 0.000 0.240 243 D C 0.553 176.668 176.300 -0.309 0.000 1.169 243 D CA 0.225 54.096 54.000 -0.215 0.000 0.906 243 D CB 0.930 41.596 40.800 -0.223 0.000 1.187 243 D HN 0.726 nan 8.370 nan 0.000 0.435 244 A N 1.067 123.761 122.820 -0.210 0.000 2.406 244 A HA 0.270 4.591 4.320 0.001 0.000 0.243 244 A C -0.363 176.976 177.584 -0.409 0.000 1.082 244 A CA 0.051 52.001 52.037 -0.144 0.000 0.786 244 A CB -0.036 18.934 19.000 -0.050 0.000 1.029 244 A HN 0.475 nan 8.150 nan 0.000 0.495 245 F N 2.144 122.106 119.950 0.020 0.000 2.449 245 F HA 0.286 4.813 4.527 0.001 0.000 0.329 245 F C -1.903 173.902 175.800 0.008 0.000 1.245 245 F CA -1.833 56.177 58.000 0.016 0.000 1.193 245 F CB 0.973 39.981 39.000 0.013 0.000 1.425 245 F HN 0.333 nan 8.300 nan 0.000 0.544 246 P HA 0.111 nan 4.420 nan 0.000 0.269 246 P C -2.422 174.923 177.300 0.075 0.000 1.209 246 P CA -0.884 62.254 63.100 0.063 0.000 0.776 246 P CB 0.264 31.978 31.700 0.022 0.000 0.876 247 P HA 0.272 nan 4.420 nan 0.000 0.276 247 P C -1.961 175.357 177.300 0.030 0.000 1.261 247 P CA -1.617 61.507 63.100 0.040 0.000 0.800 247 P CB -0.420 31.293 31.700 0.021 0.000 1.066 248 P HA -0.026 nan 4.420 nan 0.000 0.216 248 P C 0.475 177.783 177.300 0.013 0.000 1.150 248 P CA 1.442 64.554 63.100 0.020 0.000 0.837 248 P CB 0.311 32.022 31.700 0.018 0.000 0.786 249 R N -0.408 120.098 120.500 0.009 0.000 2.538 249 R HA 0.401 4.742 4.340 0.001 0.000 0.292 249 R C -1.596 174.704 176.300 0.001 0.000 1.008 249 R CA -0.674 55.429 56.100 0.005 0.000 0.896 249 R CB 1.734 32.035 30.300 0.003 0.000 1.187 249 R HN -0.285 nan 8.270 nan 0.000 0.440 250 V N 6.008 125.922 119.914 -0.001 0.000 2.408 250 V HA 0.090 4.210 4.120 0.001 0.000 0.267 250 V C 1.157 177.245 176.094 -0.011 0.000 1.047 250 V CA -0.062 62.234 62.300 -0.007 0.000 0.937 250 V CB 1.205 33.024 31.823 -0.007 0.000 0.999 250 V HN 0.756 nan 8.190 nan 0.000 0.472 251 V N 0.553 120.456 119.914 -0.019 0.000 3.455 251 V HA 0.456 4.576 4.120 0.001 0.000 0.250 251 V C 0.250 176.326 176.094 -0.029 0.000 1.230 251 V CA 0.632 62.920 62.300 -0.020 0.000 1.105 251 V CB 0.747 32.559 31.823 -0.020 0.000 0.850 251 V HN 0.790 nan 8.190 nan 0.000 0.461 252 D N 0.687 121.059 120.400 -0.047 0.000 2.419 252 D HA 0.263 4.904 4.640 0.001 0.000 0.219 252 D C 0.436 176.686 176.300 -0.082 0.000 1.349 252 D CA 0.636 54.596 54.000 -0.066 0.000 0.964 252 D CB 1.392 42.135 40.800 -0.094 0.000 1.463 252 D HN 0.271 nan 8.370 nan 0.000 0.573 253 T N 1.156 115.676 114.554 -0.057 0.000 3.122 253 T HA 0.170 4.520 4.350 0.001 0.000 0.250 253 T C 0.859 175.532 174.700 -0.045 0.000 1.067 253 T CA -0.388 61.682 62.100 -0.049 0.000 0.966 253 T CB -0.188 68.661 68.868 -0.032 0.000 1.002 253 T HN 0.235 nan 8.240 nan 0.000 0.542 254 L N 2.600 123.786 121.223 -0.061 0.000 2.500 254 L HA 0.522 4.863 4.340 0.001 0.000 0.272 254 L C 1.214 178.074 176.870 -0.016 0.000 1.149 254 L CA 1.416 56.236 54.840 -0.033 0.000 0.897 254 L CB -0.526 41.513 42.059 -0.034 0.000 1.178 254 L HN 0.541 nan 8.230 nan 0.000 0.473 255 G N 3.013 111.860 108.800 0.079 0.000 2.157 255 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 255 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 255 G C 0.906 175.926 174.900 0.201 0.000 0.979 255 G CA 0.390 45.625 45.100 0.225 0.000 0.650 255 G HN 1.219 nan 8.290 nan 0.000 0.529 256 A N 0.150 123.020 122.820 0.083 0.000 1.930 256 A HA 0.339 4.660 4.320 0.001 0.000 0.217 256 A C 2.713 180.352 177.584 0.092 0.000 1.175 256 A CA 2.282 54.361 52.037 0.071 0.000 0.627 256 A CB -0.826 18.186 19.000 0.021 0.000 0.815 256 A HN 1.571 nan 8.150 nan 0.000 0.443 257 G N -0.297 108.540 108.800 0.063 0.000 2.408 257 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 257 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 257 G C 1.094 176.042 174.900 0.081 0.000 1.150 257 G CA 1.083 46.222 45.100 0.066 0.000 0.776 257 G HN 0.459 nan 8.290 nan 0.000 0.542 258 D N 0.448 120.873 120.400 0.041 0.000 2.144 258 D HA -0.072 4.569 4.640 0.001 0.000 0.199 258 D C 2.624 178.890 176.300 -0.057 0.000 0.984 258 D CA 1.325 55.306 54.000 -0.033 0.000 0.834 258 D CB -0.406 40.370 40.800 -0.040 0.000 0.955 258 D HN 0.214 nan 8.370 nan 0.000 0.465 259 T N 0.700 115.278 114.554 0.040 0.000 2.777 259 T HA -0.126 4.225 4.350 0.001 0.000 0.266 259 T C 1.699 176.391 174.700 -0.014 0.000 1.040 259 T CA 0.560 62.670 62.100 0.016 0.000 1.141 259 T CB -0.455 68.477 68.868 0.108 0.000 0.868 259 T HN 0.132 nan 8.240 nan 0.000 0.444 260 F N 3.241 123.147 119.950 -0.073 0.000 2.043 260 F HA -0.227 4.300 4.527 0.001 0.000 0.297 260 F C 2.061 177.806 175.800 -0.092 0.000 1.121 260 F CA 1.472 59.440 58.000 -0.054 0.000 1.199 260 F CB -0.524 38.472 39.000 -0.005 0.000 0.968 260 F HN 0.035 nan 8.300 nan 0.000 0.478 261 N N 1.067 119.653 118.700 -0.189 0.000 2.036 261 N HA -0.233 4.508 4.740 0.001 0.000 0.195 261 N C 2.044 177.264 175.510 -0.483 0.000 1.037 261 N CA 1.899 54.568 53.050 -0.636 0.000 0.855 261 N CB -1.234 36.781 38.487 -0.788 0.000 1.033 261 N HN 0.467 nan 8.380 nan 0.000 0.423 262 A N 0.445 123.055 122.820 -0.349 0.000 1.908 262 A HA -0.132 4.188 4.320 0.001 0.000 0.218 262 A C 2.486 179.980 177.584 -0.149 0.000 1.181 262 A CA 2.058 53.935 52.037 -0.265 0.000 0.627 262 A CB -0.733 18.129 19.000 -0.229 0.000 0.818 262 A HN 0.319 nan 8.150 nan 0.000 0.445 263 S N -0.745 114.869 115.700 -0.143 0.000 2.387 263 S HA -0.063 4.407 4.470 0.001 0.000 0.226 263 S C 1.868 176.559 174.600 0.151 0.000 1.026 263 S CA 1.141 59.364 58.200 0.038 0.000 0.972 263 S CB -0.317 62.754 63.200 -0.214 0.000 0.814 263 S HN 0.343 nan 8.310 nan 0.000 0.477 264 V N 2.243 122.089 119.914 -0.113 0.000 2.295 264 V HA -0.163 3.957 4.120 0.001 0.000 0.246 264 V C 2.072 178.158 176.094 -0.012 0.000 1.049 264 V CA 1.518 63.789 62.300 -0.048 0.000 1.024 264 V CB -0.634 31.127 31.823 -0.104 0.000 0.648 264 V HN 0.434 nan 8.190 nan 0.000 0.447 265 I N -0.840 119.677 120.570 -0.088 0.000 2.163 265 I HA -0.288 3.883 4.170 0.001 0.000 0.243 265 I C 2.320 178.144 176.117 -0.488 0.000 1.085 265 I CA 1.999 63.035 61.300 -0.440 0.000 1.347 265 I CB -0.413 37.247 38.000 -0.566 0.000 1.044 265 I HN 0.334 nan 8.210 nan 0.000 0.408 266 F N 1.041 120.797 119.950 -0.323 0.000 2.069 266 F HA -0.308 4.219 4.527 0.001 0.000 0.298 266 F C 2.887 178.561 175.800 -0.210 0.000 1.113 266 F CA 2.049 59.912 58.000 -0.228 0.000 1.214 266 F CB -0.632 38.326 39.000 -0.069 0.000 0.978 266 F HN -0.009 nan 8.300 nan 0.000 0.474 267 S N 0.412 116.026 115.700 -0.145 0.000 2.353 267 S HA -0.200 4.270 4.470 0.001 0.000 0.222 267 S C 2.211 176.666 174.600 -0.242 0.000 1.035 267 S CA 1.782 59.812 58.200 -0.282 0.000 1.025 267 S CB -0.696 62.432 63.200 -0.120 0.000 0.902 267 S HN 0.447 nan 8.310 nan 0.000 0.440 268 L N 1.610 122.752 121.223 -0.136 0.000 2.042 268 L HA -0.109 4.231 4.340 0.001 0.000 0.210 268 L C 2.902 179.760 176.870 -0.020 0.000 1.076 268 L CA 1.671 56.498 54.840 -0.023 0.000 0.749 268 L CB -0.879 41.267 42.059 0.145 0.000 0.893 268 L HN 0.542 nan 8.230 nan 0.000 0.432 269 S N -1.130 114.443 115.700 -0.212 0.000 2.423 269 S HA -0.172 4.298 4.470 0.001 0.000 0.231 269 S C 1.759 176.258 174.600 -0.169 0.000 1.014 269 S CA 0.653 58.792 58.200 -0.100 0.000 0.965 269 S CB -0.224 62.811 63.200 -0.275 0.000 0.785 269 S HN 0.432 nan 8.310 nan 0.000 0.495 270 Q N 0.659 120.247 119.800 -0.353 0.000 2.444 270 Q HA 0.208 4.548 4.340 0.001 0.000 0.206 270 Q C 1.374 177.261 176.000 -0.189 0.000 0.948 270 Q CA 0.653 56.245 55.803 -0.351 0.000 0.946 270 Q CB 0.070 28.456 28.738 -0.588 0.000 1.027 270 Q HN 0.856 nan 8.270 nan 0.000 0.513 271 G N 1.497 110.229 108.800 -0.113 0.000 2.141 271 G HA2 -0.212 3.748 3.960 0.001 0.000 0.242 271 G HA3 -0.212 3.748 3.960 0.001 0.000 0.242 271 G C 0.113 174.979 174.900 -0.057 0.000 0.982 271 G CA -0.227 44.840 45.100 -0.055 0.000 0.662 271 G HN 0.095 nan 8.290 nan 0.000 0.527 272 R N 0.903 121.352 120.500 -0.086 0.000 2.577 272 R HA 0.589 4.930 4.340 0.001 0.000 0.269 272 R C 1.222 177.508 176.300 -0.024 0.000 1.084 272 R CA 0.237 56.294 56.100 -0.070 0.000 1.163 272 R CB 0.490 30.721 30.300 -0.115 0.000 1.100 272 R HN 0.729 nan 8.270 nan 0.000 0.547 273 S N -0.779 114.915 115.700 -0.009 0.000 2.600 273 S HA 0.042 4.512 4.470 0.001 0.000 0.265 273 S C 1.500 176.117 174.600 0.028 0.000 1.325 273 S CA -0.776 57.431 58.200 0.013 0.000 1.002 273 S CB 0.723 63.931 63.200 0.014 0.000 0.921 273 S HN 0.280 nan 8.310 nan 0.000 0.554 274 V N 1.534 121.472 119.914 0.040 0.000 2.343 274 V HA -0.171 3.949 4.120 0.001 0.000 0.247 274 V C 2.950 179.084 176.094 0.067 0.000 1.051 274 V CA 2.356 64.690 62.300 0.056 0.000 1.036 274 V CB -1.289 30.566 31.823 0.053 0.000 0.654 274 V HN 0.992 nan 8.190 nan 0.000 0.451 275 Q N 0.333 120.168 119.800 0.059 0.000 2.135 275 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 275 Q C 2.224 178.273 176.000 0.082 0.000 0.981 275 Q CA 2.131 57.977 55.803 0.071 0.000 0.856 275 Q CB -0.346 28.427 28.738 0.058 0.000 0.902 275 Q HN 0.665 nan 8.270 nan 0.000 0.425 276 E N -0.958 119.281 120.200 0.064 0.000 2.112 276 E HA -0.106 4.244 4.350 0.001 0.000 0.190 276 E C 1.766 178.425 176.600 0.098 0.000 0.979 276 E CA 0.849 57.288 56.400 0.065 0.000 0.814 276 E CB -0.121 29.590 29.700 0.019 0.000 0.762 276 E HN 0.458 nan 8.360 nan 0.000 0.460 277 A N 1.417 124.285 122.820 0.079 0.000 1.908 277 A HA -0.168 4.153 4.320 0.001 0.000 0.218 277 A C 2.293 179.958 177.584 0.134 0.000 1.181 277 A CA 1.052 53.151 52.037 0.105 0.000 0.627 277 A CB -0.691 18.346 19.000 0.062 0.000 0.818 277 A HN 0.252 nan 8.150 nan 0.000 0.445 278 L N -1.091 120.217 121.223 0.141 0.000 2.017 278 L HA -0.215 4.126 4.340 0.001 0.000 0.208 278 L C 2.838 179.851 176.870 0.238 0.000 1.073 278 L CA 1.886 56.851 54.840 0.209 0.000 0.745 278 L CB -0.511 41.668 42.059 0.199 0.000 0.894 278 L HN 0.515 nan 8.230 nan 0.000 0.432 279 R N -0.145 120.475 120.500 0.199 0.000 2.094 279 R HA -0.275 4.065 4.340 0.001 0.000 0.239 279 R C 2.431 178.824 176.300 0.154 0.000 1.137 279 R CA 2.268 58.491 56.100 0.205 0.000 0.943 279 R CB -0.568 29.826 30.300 0.156 0.000 0.850 279 R HN 0.208 nan 8.270 nan 0.000 0.433 280 F N 0.939 120.891 119.950 0.003 0.000 2.126 280 F HA -0.041 4.487 4.527 0.001 0.000 0.299 280 F C 2.109 177.902 175.800 -0.011 0.000 1.096 280 F CA 1.927 59.909 58.000 -0.030 0.000 1.255 280 F CB -0.875 38.119 39.000 -0.010 0.000 0.997 280 F HN 0.166 nan 8.300 nan 0.000 0.479 281 G N -0.618 108.181 108.800 -0.002 0.000 2.446 281 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 281 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 281 G C 1.794 176.795 174.900 0.168 0.000 1.168 281 G CA 1.167 46.192 45.100 -0.125 0.000 0.771 281 G HN 0.512 nan 8.290 nan 0.000 0.551 282 C N 0.036 119.528 119.300 0.320 0.000 2.440 282 C HA -0.012 4.449 4.460 0.001 0.000 0.278 282 C C 2.990 178.118 174.990 0.230 0.000 1.295 282 C CA 1.012 60.247 59.018 0.362 0.000 1.738 282 C CB -0.870 27.139 27.740 0.448 0.000 1.987 282 C HN 0.534 nan 8.230 nan 0.000 0.492 283 Q N -0.002 119.798 119.800 -0.000 0.000 2.046 283 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 283 Q C 2.344 178.233 176.000 -0.186 0.000 0.975 283 Q CA 1.465 57.141 55.803 -0.212 0.000 0.836 283 Q CB -0.189 28.261 28.738 -0.480 0.000 0.896 283 Q HN 0.576 nan 8.270 nan 0.000 0.428 284 V N 0.966 120.684 119.914 -0.328 0.000 2.358 284 V HA -0.244 3.876 4.120 0.001 0.000 0.246 284 V C 2.278 178.296 176.094 -0.126 0.000 1.047 284 V CA 1.729 63.838 62.300 -0.318 0.000 1.035 284 V CB -1.034 30.455 31.823 -0.556 0.000 0.658 284 V HN 0.371 nan 8.190 nan 0.000 0.452 285 A N 0.835 123.632 122.820 -0.038 0.000 1.908 285 A HA -0.117 4.203 4.320 0.001 0.000 0.218 285 A C 2.441 180.049 177.584 0.039 0.000 1.181 285 A CA 2.062 54.129 52.037 0.049 0.000 0.627 285 A CB -1.321 17.772 19.000 0.155 0.000 0.818 285 A HN 0.524 nan 8.150 nan 0.000 0.445 286 G N -0.488 108.349 108.800 0.063 0.000 2.440 286 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 286 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 286 G C 1.662 176.579 174.900 0.029 0.000 1.154 286 G CA 1.293 46.435 45.100 0.071 0.000 0.767 286 G HN 0.589 nan 8.290 nan 0.000 0.552 287 K N 0.612 121.012 120.400 -0.001 0.000 2.026 287 K HA -0.152 4.169 4.320 0.001 0.000 0.208 287 K C 2.484 179.068 176.600 -0.026 0.000 1.048 287 K CA 1.696 57.971 56.287 -0.019 0.000 0.929 287 K CB -0.127 32.343 32.500 -0.049 0.000 0.713 287 K HN 0.239 nan 8.250 nan 0.000 0.439 288 K N 0.850 121.231 120.400 -0.031 0.000 2.074 288 K HA -0.156 4.165 4.320 0.001 0.000 0.209 288 K C 1.717 178.276 176.600 -0.068 0.000 1.048 288 K CA 2.104 58.362 56.287 -0.048 0.000 0.926 288 K CB -0.752 31.737 32.500 -0.018 0.000 0.713 288 K HN 0.251 nan 8.250 nan 0.000 0.444 289 C N 0.158 119.436 119.300 -0.038 0.000 2.437 289 C HA 0.109 4.569 4.460 0.001 0.000 0.283 289 C C 2.339 177.307 174.990 -0.036 0.000 1.424 289 C CA 0.773 59.768 59.018 -0.039 0.000 1.782 289 C CB -1.359 26.373 27.740 -0.014 0.000 1.833 289 C HN 0.733 nan 8.230 nan 0.000 0.532 290 G N -0.760 108.024 108.800 -0.027 0.000 3.141 290 G HA2 0.396 4.356 3.960 0.001 0.000 0.218 290 G HA3 0.396 4.356 3.960 0.001 0.000 0.218 290 G C 0.218 175.100 174.900 -0.031 0.000 1.170 290 G CA 0.208 45.295 45.100 -0.021 0.000 0.769 290 G HN 0.445 nan 8.290 nan 0.000 0.546 291 L N -0.871 120.320 121.223 -0.052 0.000 2.371 291 L HA 0.459 4.800 4.340 0.001 0.000 0.262 291 L C -0.585 176.229 176.870 -0.094 0.000 1.006 291 L CA -1.162 53.642 54.840 -0.060 0.000 0.818 291 L CB 2.389 44.412 42.059 -0.059 0.000 1.354 291 L HN -0.174 nan 8.230 nan 0.000 0.415 292 Q N 0.882 120.635 119.800 -0.078 0.000 2.288 292 Q HA 0.544 4.884 4.340 0.001 0.000 0.258 292 Q C 0.430 176.343 176.000 -0.146 0.000 0.957 292 Q CA 1.262 57.006 55.803 -0.097 0.000 0.919 292 Q CB 1.265 29.975 28.738 -0.048 0.000 1.185 292 Q HN 0.748 nan 8.270 nan 0.000 0.408 293 G N 2.236 110.871 108.800 -0.274 0.000 2.575 293 G HA2 -0.338 3.622 3.960 0.001 0.000 0.267 293 G HA3 -0.338 3.622 3.960 0.001 0.000 0.267 293 G C 0.008 174.543 174.900 -0.608 0.000 1.264 293 G CA 0.309 45.127 45.100 -0.469 0.000 0.935 293 G HN 0.655 nan 8.290 nan 0.000 0.568 294 F N -0.298 119.646 119.950 -0.009 0.000 2.712 294 F HA 0.248 4.776 4.527 0.001 0.000 0.297 294 F C 2.308 178.104 175.800 -0.006 0.000 1.114 294 F CA 0.650 58.630 58.000 -0.034 0.000 1.305 294 F CB 0.169 39.115 39.000 -0.090 0.000 1.086 294 F HN 0.291 nan 8.300 nan 0.000 0.599 295 D N 0.600 121.117 120.400 0.195 0.000 2.149 295 D HA -0.135 4.505 4.640 0.001 0.000 0.198 295 D C 2.414 178.764 176.300 0.083 0.000 0.990 295 D CA 1.506 55.602 54.000 0.159 0.000 0.839 295 D CB -0.672 40.215 40.800 0.145 0.000 0.948 295 D HN 0.336 nan 8.370 nan 0.000 0.460 296 G N 1.125 109.953 108.800 0.047 0.000 2.776 296 G HA2 -0.079 3.881 3.960 0.001 0.000 0.209 296 G HA3 -0.079 3.881 3.960 0.001 0.000 0.209 296 G C 1.655 176.562 174.900 0.011 0.000 1.145 296 G CA 0.239 45.352 45.100 0.021 0.000 0.791 296 G HN 0.452 nan 8.290 nan 0.000 0.530 297 I N -0.825 119.755 120.570 0.017 0.000 2.614 297 I HA 0.097 4.268 4.170 0.001 0.000 0.258 297 I C 0.863 176.970 176.117 -0.016 0.000 1.189 297 I CA 0.308 61.602 61.300 -0.010 0.000 1.462 297 I CB -0.429 37.563 38.000 -0.014 0.000 1.092 297 I HN 0.016 nan 8.210 nan 0.000 0.442 298 V N 0.000 119.914 119.914 0.001 0.000 2.409 298 V HA 0.000 4.120 4.120 0.001 0.000 0.244 298 V CA 0.000 62.300 62.300 0.000 0.000 1.235 298 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556