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 3b3l_1_D DATA FIRST_RESID 3 DATA SEQUENCE EKQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA 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 0.000 176.629 176.600 0.048 0.000 1.382 3 E CA 0.000 56.422 56.400 0.037 0.000 0.976 3 E CB 0.000 29.724 29.700 0.040 0.000 0.812 4 K N 0.375 120.807 120.400 0.053 0.000 2.159 4 K HA 0.309 4.629 4.320 -0.000 0.000 0.242 4 K C 0.641 177.309 176.600 0.113 0.000 1.043 4 K CA -0.164 56.157 56.287 0.056 0.000 0.856 4 K CB 0.278 32.808 32.500 0.049 0.000 1.072 4 K HN 0.613 nan 8.250 nan 0.000 0.514 5 Q N 0.182 120.070 119.800 0.147 0.000 2.318 5 Q HA 0.348 4.688 4.340 -0.000 0.000 0.222 5 Q C -0.313 175.908 176.000 0.369 0.000 1.003 5 Q CA -0.288 55.669 55.803 0.257 0.000 0.936 5 Q CB 0.789 29.724 28.738 0.328 0.000 1.204 5 Q HN 0.366 nan 8.270 nan 0.000 0.524 6 I N 1.813 122.558 120.570 0.291 0.000 2.433 6 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 6 I C -1.057 175.131 176.117 0.117 0.000 1.001 6 I CA -0.922 60.520 61.300 0.237 0.000 1.119 6 I CB 1.454 39.533 38.000 0.131 0.000 1.289 6 I HN 0.317 nan 8.210 nan 0.000 0.438 7 L N 7.002 128.198 121.223 -0.044 0.000 2.295 7 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 7 L C -0.912 175.912 176.870 -0.076 0.000 1.035 7 L CA 0.022 54.690 54.840 -0.286 0.000 0.806 7 L CB 1.160 42.687 42.059 -0.886 0.000 1.214 7 L HN 0.650 nan 8.230 nan 0.000 0.426 8 C N 5.017 124.276 119.300 -0.067 0.000 2.293 8 C HA 0.579 5.039 4.460 -0.000 0.000 0.323 8 C C -0.108 174.753 174.990 -0.215 0.000 1.240 8 C CA -1.028 57.991 59.018 0.001 0.000 1.497 8 C CB 0.746 28.578 27.740 0.154 0.000 2.171 8 C HN 0.559 nan 8.230 nan 0.000 0.465 9 V N 4.416 124.186 119.914 -0.241 0.000 2.383 9 V HA 0.892 5.011 4.120 -0.000 0.000 0.275 9 V C 0.755 176.668 176.094 -0.301 0.000 1.036 9 V CA 0.813 62.905 62.300 -0.348 0.000 0.889 9 V CB 0.898 32.545 31.823 -0.293 0.000 0.985 9 V HN 1.196 nan 8.190 nan 0.000 0.459 10 G N 4.158 112.747 108.800 -0.350 0.000 2.356 10 G HA2 0.373 4.333 3.960 -0.000 0.000 0.281 10 G HA3 0.373 4.333 3.960 -0.000 0.000 0.281 10 G C -1.731 173.173 174.900 0.006 0.000 1.246 10 G CA -0.911 44.109 45.100 -0.133 0.000 0.889 10 G HN 0.527 nan 8.290 nan 0.000 0.486 11 L N -0.063 121.261 121.223 0.169 0.000 2.344 11 L HA 0.819 5.159 4.340 -0.000 0.000 0.272 11 L C -0.157 176.916 176.870 0.338 0.000 1.035 11 L CA -1.139 53.831 54.840 0.217 0.000 0.807 11 L CB 1.814 43.929 42.059 0.093 0.000 1.237 11 L HN 0.457 nan 8.230 nan 0.000 0.442 12 V N 2.958 123.021 119.914 0.249 0.000 2.709 12 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 12 V C -1.006 175.104 176.094 0.026 0.000 1.062 12 V CA -0.366 61.977 62.300 0.071 0.000 0.901 12 V CB 2.280 34.080 31.823 -0.038 0.000 1.003 12 V HN 0.437 nan 8.190 nan 0.000 0.425 13 V N 6.731 126.632 119.914 -0.022 0.000 2.841 13 V HA 0.514 4.633 4.120 -0.000 0.000 0.310 13 V C -0.787 175.279 176.094 -0.047 0.000 1.090 13 V CA -0.746 61.542 62.300 -0.021 0.000 0.930 13 V CB 1.890 33.704 31.823 -0.014 0.000 1.014 13 V HN 0.826 nan 8.190 nan 0.000 0.425 14 L N 3.836 125.030 121.223 -0.049 0.000 2.264 14 L HA 0.654 4.993 4.340 -0.000 0.000 0.289 14 L C -0.674 176.109 176.870 -0.146 0.000 1.044 14 L CA 0.460 55.243 54.840 -0.094 0.000 0.807 14 L CB 1.009 42.999 42.059 -0.115 0.000 1.192 14 L HN 0.569 nan 8.230 nan 0.000 0.425 15 D N 4.195 124.502 120.400 -0.155 0.000 2.391 15 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 15 D C -0.970 175.148 176.300 -0.303 0.000 1.069 15 D CA -0.072 53.819 54.000 -0.183 0.000 0.831 15 D CB 2.460 43.204 40.800 -0.094 0.000 1.204 15 D HN 0.258 nan 8.370 nan 0.000 0.503 16 V N 4.003 123.673 119.914 -0.406 0.000 2.313 16 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 16 V C 0.190 176.099 176.094 -0.307 0.000 1.017 16 V CA -0.643 61.319 62.300 -0.563 0.000 0.823 16 V CB 0.747 32.064 31.823 -0.844 0.000 1.010 16 V HN 0.355 nan 8.190 nan 0.000 0.443 17 I N 3.725 124.174 120.570 -0.200 0.000 2.353 17 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 17 I C 0.535 176.604 176.117 -0.080 0.000 0.992 17 I CA 0.762 61.996 61.300 -0.110 0.000 1.268 17 I CB 1.844 39.807 38.000 -0.062 0.000 1.387 17 I HN 0.513 nan 8.210 nan 0.000 0.478 18 S N 6.159 121.821 115.700 -0.064 0.000 2.503 18 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 18 S C -0.695 173.892 174.600 -0.022 0.000 1.087 18 S CA -0.630 57.547 58.200 -0.039 0.000 1.042 18 S CB 1.445 64.616 63.200 -0.049 0.000 1.043 18 S HN 0.469 nan 8.310 nan 0.000 0.489 19 L N 4.741 125.958 121.223 -0.011 0.000 2.276 19 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 19 L C -0.641 176.227 176.870 -0.003 0.000 1.024 19 L CA -0.604 54.233 54.840 -0.005 0.000 0.826 19 L CB 0.596 42.654 42.059 -0.002 0.000 1.211 19 L HN 0.561 nan 8.230 nan 0.000 0.422 20 V N 1.134 121.049 119.914 0.002 0.000 2.994 20 V HA 0.518 4.638 4.120 -0.000 0.000 0.318 20 V C 0.411 176.513 176.094 0.012 0.000 1.085 20 V CA -0.446 61.855 62.300 0.002 0.000 0.998 20 V CB 1.794 33.612 31.823 -0.008 0.000 1.063 20 V HN 0.764 nan 8.190 nan 0.000 0.447 21 D N 0.816 121.222 120.400 0.010 0.000 2.301 21 D HA 0.196 4.836 4.640 -0.000 0.000 0.206 21 D C 0.494 176.810 176.300 0.026 0.000 0.979 21 D CA 1.329 55.338 54.000 0.015 0.000 0.874 21 D CB 0.258 41.063 40.800 0.008 0.000 0.968 21 D HN 0.990 nan 8.370 nan 0.000 0.510 22 K N -0.048 120.372 120.400 0.032 0.000 2.525 22 K HA 0.331 4.651 4.320 -0.000 0.000 0.254 22 K C -1.499 175.150 176.600 0.080 0.000 0.934 22 K CA -0.940 55.382 56.287 0.057 0.000 0.802 22 K CB 0.390 32.913 32.500 0.039 0.000 1.295 22 K HN 0.129 nan 8.250 nan 0.000 0.433 23 Y N 4.684 124.977 120.300 -0.012 0.000 2.805 23 Y HA 0.224 4.773 4.550 -0.000 0.000 0.331 23 Y C -1.548 174.345 175.900 -0.012 0.000 1.241 23 Y CA -1.085 57.007 58.100 -0.013 0.000 1.546 23 Y CB 0.688 39.140 38.460 -0.013 0.000 1.248 23 Y HN 0.543 nan 8.280 nan 0.000 0.559 24 P HA 0.138 nan 4.420 nan 0.000 0.282 24 P C -1.469 175.646 177.300 -0.308 0.000 1.274 24 P CA -0.640 62.278 63.100 -0.304 0.000 0.770 24 P CB 0.780 32.302 31.700 -0.295 0.000 0.867 25 K N 1.705 122.037 120.400 -0.113 0.000 2.237 25 K HA 0.184 4.504 4.320 -0.000 0.000 0.270 25 K C 0.212 176.776 176.600 -0.060 0.000 1.015 25 K CA -0.609 55.651 56.287 -0.044 0.000 0.949 25 K CB 0.567 33.072 32.500 0.007 0.000 0.976 25 K HN 0.408 nan 8.250 nan 0.000 0.472 26 E N 1.536 121.716 120.200 -0.034 0.000 2.975 26 E HA -0.226 4.124 4.350 -0.000 0.000 0.269 26 E C -0.649 175.931 176.600 -0.033 0.000 0.905 26 E CA 0.911 57.291 56.400 -0.033 0.000 0.967 26 E CB 0.086 29.781 29.700 -0.009 0.000 0.925 26 E HN 0.718 nan 8.360 nan 0.000 0.507 27 D N 2.020 122.397 120.400 -0.039 0.000 2.848 27 D HA -0.176 4.463 4.640 -0.000 0.000 0.245 27 D C -1.790 174.490 176.300 -0.034 0.000 1.122 27 D CA 1.355 55.336 54.000 -0.032 0.000 0.769 27 D CB -1.074 39.714 40.800 -0.021 0.000 1.025 27 D HN 0.249 nan 8.370 nan 0.000 0.423 28 S N 0.888 116.561 115.700 -0.045 0.000 2.668 28 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 28 S C -0.906 173.666 174.600 -0.047 0.000 1.170 28 S CA -0.730 57.445 58.200 -0.043 0.000 0.994 28 S CB 1.507 64.679 63.200 -0.047 0.000 1.051 28 S HN 0.243 nan 8.310 nan 0.000 0.484 29 E N 5.604 125.782 120.200 -0.035 0.000 2.001 29 E HA 0.443 4.792 4.350 -0.000 0.000 0.279 29 E C -0.251 176.330 176.600 -0.031 0.000 1.045 29 E CA -0.496 55.884 56.400 -0.033 0.000 0.833 29 E CB 0.223 29.909 29.700 -0.025 0.000 1.077 29 E HN 0.702 nan 8.360 nan 0.000 0.397 30 I N 0.927 121.474 120.570 -0.038 0.000 2.603 30 I HA 0.544 4.713 4.170 -0.000 0.000 0.300 30 I C -0.100 176.000 176.117 -0.027 0.000 1.017 30 I CA -1.236 60.045 61.300 -0.032 0.000 1.098 30 I CB 1.731 39.707 38.000 -0.040 0.000 1.279 30 I HN 0.177 nan 8.210 nan 0.000 0.437 31 R N 3.114 123.603 120.500 -0.018 0.000 2.539 31 R HA 0.435 4.775 4.340 -0.000 0.000 0.275 31 R C -0.451 175.841 176.300 -0.013 0.000 1.077 31 R CA -0.432 55.661 56.100 -0.012 0.000 1.097 31 R CB 1.144 31.441 30.300 -0.006 0.000 1.018 31 R HN 0.943 nan 8.270 nan 0.000 0.483 32 C N 0.852 120.147 119.300 -0.008 0.000 2.454 32 C HA 0.441 4.900 4.460 -0.000 0.000 0.336 32 C C 1.937 176.927 174.990 0.001 0.000 1.189 32 C CA -1.046 57.967 59.018 -0.008 0.000 1.877 32 C CB 0.111 27.844 27.740 -0.011 0.000 2.348 32 C HN 0.889 nan 8.230 nan 0.000 0.508 33 L N 2.136 123.360 121.223 0.001 0.000 1.994 33 L HA 0.049 4.388 4.340 -0.000 0.000 0.208 33 L C 1.389 178.264 176.870 0.010 0.000 1.071 33 L CA 1.858 56.700 54.840 0.004 0.000 0.745 33 L CB -0.720 41.341 42.059 0.003 0.000 0.892 33 L HN 0.982 nan 8.230 nan 0.000 0.431 34 S N -1.507 114.199 115.700 0.011 0.000 2.546 34 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 34 S C -0.844 173.771 174.600 0.024 0.000 1.121 34 S CA -0.788 57.425 58.200 0.020 0.000 0.887 34 S CB 2.465 65.676 63.200 0.018 0.000 1.094 34 S HN 0.201 nan 8.310 nan 0.000 0.474 35 Q N 1.686 121.516 119.800 0.050 0.000 2.444 35 Q HA 0.361 4.701 4.340 -0.000 0.000 0.251 35 Q C -0.990 175.095 176.000 0.142 0.000 0.939 35 Q CA -0.464 55.377 55.803 0.063 0.000 0.740 35 Q CB 1.046 29.823 28.738 0.065 0.000 1.308 35 Q HN 0.887 nan 8.270 nan 0.000 0.461 36 R N 1.514 122.083 120.500 0.114 0.000 2.604 36 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 36 R C -1.366 175.060 176.300 0.210 0.000 0.970 36 R CA -0.590 55.631 56.100 0.201 0.000 0.946 36 R CB 1.140 31.517 30.300 0.127 0.000 1.127 36 R HN 0.259 nan 8.270 nan 0.000 0.473 37 W N 1.930 123.238 121.300 0.012 0.000 2.335 37 W HA 0.340 5.000 4.660 -0.000 0.000 0.307 37 W C -0.099 176.443 176.519 0.039 0.000 1.117 37 W CA -0.200 57.129 57.345 -0.027 0.000 1.228 37 W CB 1.348 30.786 29.460 -0.036 0.000 1.240 37 W HN 0.576 nan 8.180 nan 0.000 0.468 38 Q N 3.226 123.110 119.800 0.140 0.000 2.305 38 Q HA 0.380 4.720 4.340 -0.000 0.000 0.271 38 Q C -0.499 175.541 176.000 0.067 0.000 1.046 38 Q CA -1.062 54.822 55.803 0.134 0.000 0.798 38 Q CB 1.812 30.619 28.738 0.115 0.000 1.286 38 Q HN 0.529 nan 8.270 nan 0.000 0.435 39 R N 2.066 122.597 120.500 0.051 0.000 2.442 39 R HA 0.499 4.839 4.340 -0.000 0.000 0.291 39 R C -0.264 176.001 176.300 -0.059 0.000 1.069 39 R CA 0.451 56.510 56.100 -0.068 0.000 1.022 39 R CB 0.536 30.694 30.300 -0.238 0.000 0.976 39 R HN 0.732 nan 8.270 nan 0.000 0.443 40 G N 1.323 110.086 108.800 -0.061 0.000 3.122 40 G HA2 0.589 4.549 3.960 -0.000 0.000 0.180 40 G HA3 0.589 4.549 3.960 -0.000 0.000 0.180 40 G C -0.428 174.463 174.900 -0.015 0.000 1.279 40 G CA -0.618 44.478 45.100 -0.008 0.000 0.987 40 G HN 0.956 nan 8.290 nan 0.000 0.589 41 G N -0.713 108.104 108.800 0.029 0.000 2.981 41 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.686 41 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.686 41 G C 0.445 175.398 174.900 0.088 0.000 1.068 41 G CA 0.421 45.558 45.100 0.061 0.000 0.806 41 G HN 0.797 nan 8.290 nan 0.000 0.568 42 N N 1.319 120.076 118.700 0.096 0.000 2.020 42 N HA -0.145 4.594 4.740 -0.000 0.000 0.199 42 N C 2.944 178.542 175.510 0.146 0.000 1.059 42 N CA 3.564 56.679 53.050 0.107 0.000 0.877 42 N CB -0.435 38.108 38.487 0.093 0.000 1.078 42 N HN 1.470 nan 8.380 nan 0.000 0.452 43 A N -0.139 122.799 122.820 0.197 0.000 1.958 43 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 43 A C 2.346 180.150 177.584 0.366 0.000 1.178 43 A CA 2.356 54.558 52.037 0.276 0.000 0.642 43 A CB -1.173 17.957 19.000 0.217 0.000 0.816 43 A HN 0.372 nan 8.150 nan 0.000 0.453 44 S N -0.186 115.722 115.700 0.346 0.000 2.355 44 S HA -0.183 4.286 4.470 -0.000 0.000 0.222 44 S C 2.002 176.596 174.600 -0.011 0.000 1.031 44 S CA 1.491 59.764 58.200 0.122 0.000 0.993 44 S CB -0.556 62.563 63.200 -0.135 0.000 0.859 44 S HN 0.662 nan 8.310 nan 0.000 0.453 45 N N 1.399 120.059 118.700 -0.068 0.000 2.104 45 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 45 N C 1.985 177.365 175.510 -0.217 0.000 1.024 45 N CA 1.467 54.365 53.050 -0.253 0.000 0.853 45 N CB -0.913 37.529 38.487 -0.074 0.000 1.008 45 N HN 0.367 nan 8.380 nan 0.000 0.424 46 S N 0.482 116.151 115.700 -0.051 0.000 2.365 46 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 46 S C 2.327 176.898 174.600 -0.048 0.000 1.039 46 S CA 0.883 59.052 58.200 -0.052 0.000 1.033 46 S CB -0.497 62.694 63.200 -0.015 0.000 0.887 46 S HN 0.444 nan 8.310 nan 0.000 0.447 47 C N 1.109 120.430 119.300 0.034 0.000 2.413 47 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 47 C C 2.970 177.954 174.990 -0.011 0.000 1.248 47 C CA 1.275 60.333 59.018 0.066 0.000 1.742 47 C CB -1.659 26.203 27.740 0.204 0.000 2.017 47 C HN 0.625 nan 8.230 nan 0.000 0.481 48 T N 0.578 115.061 114.554 -0.118 0.000 2.643 48 T HA -0.158 4.191 4.350 -0.000 0.000 0.264 48 T C 1.838 176.427 174.700 -0.184 0.000 1.045 48 T CA 1.943 63.916 62.100 -0.211 0.000 1.155 48 T CB -0.401 68.176 68.868 -0.485 0.000 0.863 48 T HN 0.340 nan 8.240 nan 0.000 0.420 49 V N 1.742 121.523 119.914 -0.221 0.000 2.252 49 V HA -0.201 3.918 4.120 -0.000 0.000 0.249 49 V C 2.551 178.573 176.094 -0.120 0.000 1.056 49 V CA 1.752 63.982 62.300 -0.116 0.000 1.022 49 V CB -0.839 30.948 31.823 -0.060 0.000 0.641 49 V HN 0.424 nan 8.190 nan 0.000 0.445 50 L N 0.073 121.231 121.223 -0.107 0.000 2.079 50 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 50 L C 2.752 179.568 176.870 -0.091 0.000 1.081 50 L CA 1.886 56.666 54.840 -0.099 0.000 0.752 50 L CB -0.675 41.359 42.059 -0.042 0.000 0.896 50 L HN 0.445 nan 8.230 nan 0.000 0.433 51 S N 0.263 115.929 115.700 -0.056 0.000 2.356 51 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 51 S C 1.967 176.529 174.600 -0.062 0.000 1.032 51 S CA 1.251 59.431 58.200 -0.033 0.000 1.005 51 S CB -0.256 62.938 63.200 -0.009 0.000 0.867 51 S HN 0.346 nan 8.310 nan 0.000 0.449 52 L N 0.792 121.965 121.223 -0.082 0.000 2.362 52 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 52 L C 1.869 178.657 176.870 -0.136 0.000 1.134 52 L CA 0.668 55.460 54.840 -0.080 0.000 0.807 52 L CB -0.308 41.719 42.059 -0.052 0.000 0.927 52 L HN 0.353 nan 8.230 nan 0.000 0.447 53 L N -0.801 120.271 121.223 -0.251 0.000 2.567 53 L HA 0.206 4.545 4.340 -0.000 0.000 0.225 53 L C 1.371 178.028 176.870 -0.355 0.000 1.119 53 L CA 0.479 55.032 54.840 -0.478 0.000 0.871 53 L CB -0.198 41.203 42.059 -1.097 0.000 1.036 53 L HN 0.404 nan 8.230 nan 0.000 0.459 54 G N 0.530 109.239 108.800 -0.152 0.000 2.132 54 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.228 54 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.228 54 G C 0.190 175.132 174.900 0.070 0.000 1.000 54 G CA -0.021 45.068 45.100 -0.019 0.000 0.693 54 G HN 0.441 nan 8.290 nan 0.000 0.515 55 A N 1.219 124.080 122.820 0.068 0.000 2.253 55 A HA 0.771 5.091 4.320 -0.000 0.000 0.316 55 A C -1.489 176.150 177.584 0.092 0.000 1.327 55 A CA -1.373 50.757 52.037 0.155 0.000 0.917 55 A CB 0.970 20.127 19.000 0.262 0.000 1.162 55 A HN 0.219 nan 8.150 nan 0.000 0.535 56 P HA 0.325 nan 4.420 nan 0.000 0.271 56 P C -0.192 177.173 177.300 0.108 0.000 1.216 56 P CA 0.082 63.232 63.100 0.083 0.000 0.771 56 P CB 0.520 32.265 31.700 0.074 0.000 0.864 57 C N 0.756 120.120 119.300 0.106 0.000 3.318 57 C HA 0.942 5.402 4.460 -0.000 0.000 0.322 57 C C -0.968 174.098 174.990 0.126 0.000 1.398 57 C CA -0.906 58.189 59.018 0.129 0.000 1.339 57 C CB 1.375 29.171 27.740 0.094 0.000 1.668 57 C HN 0.697 nan 8.230 nan 0.000 0.462 58 A N 0.613 123.510 122.820 0.127 0.000 2.414 58 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 58 A C -1.316 176.285 177.584 0.028 0.000 1.054 58 A CA -0.290 51.802 52.037 0.091 0.000 0.724 58 A CB 1.167 20.278 19.000 0.184 0.000 1.267 58 A HN 1.611 nan 8.150 nan 0.000 0.418 59 F N 2.440 122.269 119.950 -0.202 0.000 2.404 59 F HA 0.729 5.255 4.527 -0.000 0.000 0.339 59 F C -0.157 175.507 175.800 -0.226 0.000 1.105 59 F CA -0.722 57.132 58.000 -0.244 0.000 1.087 59 F CB 1.332 40.050 39.000 -0.469 0.000 1.143 59 F HN 0.568 nan 8.300 nan 0.000 0.491 60 M N 6.426 125.413 119.600 -1.022 0.000 2.197 60 M HA 0.670 5.149 4.480 -0.000 0.000 0.301 60 M C -0.955 174.689 176.300 -1.094 0.000 0.987 60 M CA -0.137 54.689 55.300 -0.791 0.000 0.921 60 M CB 1.365 33.733 32.600 -0.386 0.000 1.569 60 M HN 0.836 nan 8.290 nan 0.000 0.431 61 G N 1.498 109.827 108.800 -0.784 0.000 2.548 61 G HA2 0.457 4.417 3.960 -0.000 0.000 0.301 61 G HA3 0.457 4.417 3.960 -0.000 0.000 0.301 61 G C -1.886 172.903 174.900 -0.186 0.000 1.349 61 G CA -0.627 44.219 45.100 -0.424 0.000 0.792 61 G HN 0.542 nan 8.290 nan 0.000 0.481 62 S N 0.365 116.008 115.700 -0.095 0.000 2.475 62 S HA 0.690 5.160 4.470 -0.000 0.000 0.281 62 S C 0.069 174.606 174.600 -0.105 0.000 1.198 62 S CA -0.166 57.968 58.200 -0.111 0.000 1.063 62 S CB 0.578 63.739 63.200 -0.065 0.000 0.972 62 S HN 0.421 nan 8.310 nan 0.000 0.486 63 M N 2.328 121.780 119.600 -0.248 0.000 2.593 63 M HA 0.689 5.169 4.480 -0.000 0.000 0.290 63 M C -1.021 175.273 176.300 -0.010 0.000 1.244 63 M CA -0.804 54.355 55.300 -0.235 0.000 0.857 63 M CB 2.356 34.602 32.600 -0.589 0.000 1.738 63 M HN 0.619 nan 8.290 nan 0.000 0.461 64 A N 2.360 125.303 122.820 0.205 0.000 2.381 64 A HA 0.821 5.141 4.320 -0.000 0.000 0.299 64 A C -2.752 175.063 177.584 0.384 0.000 1.049 64 A CA -1.505 50.729 52.037 0.329 0.000 0.715 64 A CB 0.891 19.993 19.000 0.170 0.000 1.222 64 A HN 0.433 nan 8.150 nan 0.000 0.428 65 P HA 0.348 nan 4.420 nan 0.000 0.261 65 P C 0.438 177.794 177.300 0.094 0.000 1.173 65 P CA 1.045 64.239 63.100 0.157 0.000 0.760 65 P CB 0.755 32.452 31.700 -0.005 0.000 0.783 66 G N 1.672 110.506 108.800 0.057 0.000 2.313 66 G HA2 0.069 4.029 3.960 -0.000 0.000 0.296 66 G HA3 0.069 4.029 3.960 -0.000 0.000 0.296 66 G C 0.370 175.271 174.900 0.002 0.000 1.356 66 G CA -0.545 44.542 45.100 -0.021 0.000 0.833 66 G HN 0.451 nan 8.290 nan 0.000 0.552 67 H N -0.617 118.531 119.070 0.130 0.000 2.352 67 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 67 H C 2.864 178.314 175.328 0.204 0.000 1.097 67 H CA 2.150 58.288 56.048 0.150 0.000 1.311 67 H CB -0.325 29.516 29.762 0.130 0.000 1.377 67 H HN 0.231 nan 8.280 nan 0.000 0.504 68 V N 1.373 121.464 119.914 0.295 0.000 2.287 68 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 68 V C 2.942 179.205 176.094 0.281 0.000 1.053 68 V CA 1.701 64.151 62.300 0.251 0.000 1.027 68 V CB -1.284 30.647 31.823 0.180 0.000 0.646 68 V HN 0.457 nan 8.190 nan 0.000 0.447 69 A N 0.221 123.203 122.820 0.270 0.000 1.883 69 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 69 A C 2.005 179.790 177.584 0.335 0.000 1.186 69 A CA 2.254 54.492 52.037 0.336 0.000 0.624 69 A CB -0.826 18.438 19.000 0.441 0.000 0.822 69 A HN 0.535 nan 8.150 nan 0.000 0.444 70 D N -1.388 119.174 120.400 0.271 0.000 2.149 70 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 70 D C 1.583 178.018 176.300 0.225 0.000 0.990 70 D CA 1.204 55.334 54.000 0.217 0.000 0.839 70 D CB -0.365 40.541 40.800 0.176 0.000 0.948 70 D HN 0.535 nan 8.370 nan 0.000 0.460 71 F N 0.739 120.772 119.950 0.138 0.000 2.098 71 F HA -0.071 4.456 4.527 -0.000 0.000 0.294 71 F C 2.197 178.035 175.800 0.063 0.000 1.107 71 F CA 0.932 58.994 58.000 0.104 0.000 1.234 71 F CB -0.110 38.984 39.000 0.157 0.000 1.002 71 F HN -0.130 nan 8.300 nan 0.000 0.472 72 L N -0.564 120.884 121.223 0.375 0.000 2.042 72 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 72 L C 2.320 179.248 176.870 0.097 0.000 1.076 72 L CA 1.004 55.919 54.840 0.125 0.000 0.749 72 L CB -0.939 41.172 42.059 0.087 0.000 0.893 72 L HN 0.034 nan 8.230 nan 0.000 0.432 73 V N 0.135 120.226 119.914 0.294 0.000 2.295 73 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 73 V C 2.780 178.993 176.094 0.198 0.000 1.049 73 V CA 1.911 64.432 62.300 0.370 0.000 1.024 73 V CB -0.938 31.097 31.823 0.353 0.000 0.648 73 V HN 0.500 nan 8.190 nan 0.000 0.447 74 A N -0.208 122.647 122.820 0.059 0.000 1.940 74 A HA -0.320 3.999 4.320 -0.000 0.000 0.219 74 A C 2.018 179.534 177.584 -0.112 0.000 1.176 74 A CA 2.330 54.334 52.037 -0.056 0.000 0.631 74 A CB -0.684 18.215 19.000 -0.169 0.000 0.814 74 A HN 0.628 nan 8.150 nan 0.000 0.446 75 D N -1.585 118.709 120.400 -0.176 0.000 2.123 75 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 75 D C 1.611 177.837 176.300 -0.124 0.000 0.976 75 D CA 1.043 54.917 54.000 -0.209 0.000 0.831 75 D CB -0.240 40.417 40.800 -0.237 0.000 0.974 75 D HN 0.484 nan 8.370 nan 0.000 0.469 76 F N 0.552 120.470 119.950 -0.053 0.000 2.102 76 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 76 F C 2.594 178.378 175.800 -0.027 0.000 1.105 76 F CA 0.905 58.875 58.000 -0.049 0.000 1.239 76 F CB -0.031 38.948 39.000 -0.034 0.000 0.991 76 F HN -0.122 nan 8.300 nan 0.000 0.474 77 R N -0.028 120.585 120.500 0.187 0.000 2.120 77 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 77 R C 2.231 178.560 176.300 0.048 0.000 1.123 77 R CA 1.232 57.392 56.100 0.101 0.000 0.975 77 R CB -0.547 29.797 30.300 0.074 0.000 0.866 77 R HN 0.300 nan 8.270 nan 0.000 0.446 78 R N 1.391 121.898 120.500 0.012 0.000 2.096 78 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 78 R C 1.305 177.607 176.300 0.002 0.000 1.127 78 R CA 1.417 57.508 56.100 -0.014 0.000 0.968 78 R CB 0.070 30.338 30.300 -0.054 0.000 0.861 78 R HN 0.104 nan 8.270 nan 0.000 0.440 79 R N -0.296 120.215 120.500 0.019 0.000 2.426 79 R HA 0.144 4.484 4.340 -0.000 0.000 0.263 79 R C 0.378 176.707 176.300 0.048 0.000 0.961 79 R CA 0.456 56.570 56.100 0.022 0.000 1.086 79 R CB 0.679 30.982 30.300 0.006 0.000 1.186 79 R HN 0.435 nan 8.270 nan 0.000 0.537 80 G N 1.528 110.361 108.800 0.055 0.000 2.356 80 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 80 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 80 G C 0.098 175.042 174.900 0.074 0.000 1.022 80 G CA 0.183 45.317 45.100 0.057 0.000 0.961 80 G HN 0.182 nan 8.290 nan 0.000 0.510 81 V N 0.433 120.413 119.914 0.110 0.000 2.481 81 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 81 V C 0.460 176.581 176.094 0.046 0.000 1.042 81 V CA -0.766 61.593 62.300 0.098 0.000 0.928 81 V CB 1.833 33.763 31.823 0.178 0.000 0.986 81 V HN 0.439 nan 8.190 nan 0.000 0.462 82 D N 3.583 124.005 120.400 0.037 0.000 2.348 82 D HA 0.176 4.816 4.640 -0.000 0.000 0.253 82 D C 0.482 176.767 176.300 -0.025 0.000 1.161 82 D CA -0.089 53.932 54.000 0.036 0.000 0.876 82 D CB 1.712 42.561 40.800 0.081 0.000 1.160 82 D HN 0.395 nan 8.370 nan 0.000 0.459 83 V N 1.494 121.395 119.914 -0.021 0.000 3.085 83 V HA 0.160 4.279 4.120 -0.000 0.000 0.345 83 V C 1.288 177.420 176.094 0.063 0.000 1.397 83 V CA 0.395 62.663 62.300 -0.052 0.000 1.165 83 V CB -0.351 31.422 31.823 -0.084 0.000 1.153 83 V HN 0.471 nan 8.190 nan 0.000 0.495 84 S N -0.342 115.405 115.700 0.077 0.000 2.522 84 S HA -0.000 4.469 4.470 -0.000 0.000 0.227 84 S C 1.509 176.164 174.600 0.092 0.000 0.986 84 S CA 0.493 58.758 58.200 0.108 0.000 0.929 84 S CB -0.222 63.028 63.200 0.083 0.000 0.769 84 S HN 0.578 nan 8.310 nan 0.000 0.529 85 Q N 1.019 120.848 119.800 0.048 0.000 2.319 85 Q HA 0.375 4.715 4.340 -0.000 0.000 0.202 85 Q C 0.212 176.173 176.000 -0.065 0.000 0.896 85 Q CA -0.080 55.727 55.803 0.008 0.000 0.942 85 Q CB 0.016 28.756 28.738 0.004 0.000 1.083 85 Q HN 0.420 nan 8.270 nan 0.000 0.510 86 V N 1.749 121.608 119.914 -0.091 0.000 2.763 86 V HA 0.105 4.225 4.120 -0.000 0.000 0.306 86 V C 0.325 176.233 176.094 -0.311 0.000 1.059 86 V CA -0.004 62.137 62.300 -0.266 0.000 1.138 86 V CB 0.985 32.564 31.823 -0.406 0.000 0.940 86 V HN 0.235 nan 8.190 nan 0.000 0.489 87 A N 6.024 128.641 122.820 -0.338 0.000 2.444 87 A HA 0.450 4.770 4.320 -0.000 0.000 0.332 87 A C -0.713 176.734 177.584 -0.228 0.000 1.430 87 A CA -0.548 51.376 52.037 -0.189 0.000 0.975 87 A CB -0.180 18.752 19.000 -0.113 0.000 1.147 87 A HN 0.817 nan 8.150 nan 0.000 0.524 88 W N 2.045 123.364 121.300 0.031 0.000 2.266 88 W HA 0.355 5.014 4.660 -0.001 0.000 0.317 88 W C 0.488 177.022 176.519 0.025 0.000 1.310 88 W CA -0.072 57.294 57.345 0.035 0.000 1.207 88 W CB 0.770 30.250 29.460 0.033 0.000 1.199 88 W HN 0.509 nan 8.180 nan 0.000 0.544 89 Q N 1.658 121.609 119.800 0.251 0.000 2.214 89 Q HA 0.256 4.596 4.340 -0.000 0.000 0.251 89 Q C 0.871 176.960 176.000 0.148 0.000 0.936 89 Q CA -0.278 55.615 55.803 0.149 0.000 0.894 89 Q CB 1.749 30.541 28.738 0.089 0.000 1.252 89 Q HN 0.476 nan 8.270 nan 0.000 0.448 90 S N 1.076 116.834 115.700 0.096 0.000 2.338 90 S HA -0.108 4.362 4.470 -0.000 0.000 0.218 90 S C 0.725 175.364 174.600 0.065 0.000 1.032 90 S CA 1.407 59.651 58.200 0.072 0.000 0.999 90 S CB 0.070 63.300 63.200 0.050 0.000 0.905 90 S HN 0.579 nan 8.310 nan 0.000 0.439 91 K N -0.248 120.186 120.400 0.056 0.000 2.313 91 K HA 0.675 4.995 4.320 -0.000 0.000 0.235 91 K C 0.245 176.876 176.600 0.051 0.000 1.035 91 K CA -0.437 55.880 56.287 0.049 0.000 0.868 91 K CB 1.268 33.790 32.500 0.035 0.000 1.232 91 K HN 0.310 nan 8.250 nan 0.000 0.459 92 G N 0.210 109.037 108.800 0.045 0.000 2.631 92 G HA2 0.004 3.964 3.960 -0.000 0.000 0.504 92 G HA3 0.004 3.964 3.960 -0.000 0.000 0.504 92 G C -1.787 173.145 174.900 0.054 0.000 1.306 92 G CA -0.360 44.760 45.100 0.033 0.000 0.897 92 G HN 0.725 nan 8.290 nan 0.000 0.520 93 D N -0.592 119.826 120.400 0.030 0.000 2.581 93 D HA 0.603 5.243 4.640 -0.000 0.000 0.232 93 D C 0.027 176.348 176.300 0.035 0.000 1.143 93 D CA -0.143 53.899 54.000 0.069 0.000 0.881 93 D CB 1.572 42.457 40.800 0.143 0.000 1.500 93 D HN 0.528 nan 8.370 nan 0.000 0.458 94 T N 1.686 116.294 114.554 0.089 0.000 2.901 94 T HA 0.304 4.654 4.350 -0.000 0.000 0.301 94 T C -2.313 172.415 174.700 0.047 0.000 1.012 94 T CA -0.957 61.187 62.100 0.073 0.000 1.135 94 T CB 0.536 69.475 68.868 0.118 0.000 0.936 94 T HN 0.013 nan 8.240 nan 0.000 0.539 95 P HA 0.134 nan 4.420 nan 0.000 0.259 95 P C -0.328 176.983 177.300 0.018 0.000 1.211 95 P CA -0.070 63.024 63.100 -0.010 0.000 0.810 95 P CB 0.089 31.781 31.700 -0.013 0.000 0.815 96 S N 1.953 117.686 115.700 0.056 0.000 2.704 96 S HA 0.847 5.317 4.470 -0.000 0.000 0.305 96 S C -0.484 174.117 174.600 0.001 0.000 1.107 96 S CA -0.717 57.495 58.200 0.020 0.000 0.993 96 S CB 1.762 64.981 63.200 0.031 0.000 1.110 96 S HN 0.306 nan 8.310 nan 0.000 0.534 97 S N -0.222 115.429 115.700 -0.082 0.000 2.570 97 S HA 0.388 4.858 4.470 -0.000 0.000 0.286 97 S C -1.464 173.042 174.600 -0.157 0.000 1.143 97 S CA -0.712 57.436 58.200 -0.086 0.000 0.921 97 S CB 0.413 63.577 63.200 -0.061 0.000 1.108 97 S HN 0.964 nan 8.310 nan 0.000 0.456 98 C N 4.329 123.547 119.300 -0.137 0.000 2.285 98 C HA 0.726 5.185 4.460 -0.000 0.000 0.335 98 C C 0.708 175.635 174.990 -0.105 0.000 1.267 98 C CA -0.387 58.535 59.018 -0.160 0.000 1.762 98 C CB -0.723 26.927 27.740 -0.150 0.000 2.365 98 C HN 0.890 nan 8.230 nan 0.000 0.527 99 C N 5.792 125.027 119.300 -0.108 0.000 2.411 99 C HA 0.786 5.245 4.460 -0.000 0.000 0.330 99 C C -0.501 174.458 174.990 -0.052 0.000 1.224 99 C CA -0.474 58.506 59.018 -0.064 0.000 1.770 99 C CB -0.174 27.529 27.740 -0.061 0.000 2.297 99 C HN 0.831 nan 8.230 nan 0.000 0.507 100 I N 6.545 127.106 120.570 -0.015 0.000 2.468 100 I HA 0.397 4.566 4.170 -0.000 0.000 0.284 100 I C -0.495 175.640 176.117 0.030 0.000 1.038 100 I CA -0.111 61.190 61.300 0.002 0.000 1.083 100 I CB 1.174 39.183 38.000 0.015 0.000 1.223 100 I HN 0.499 nan 8.210 nan 0.000 0.443 101 I N 5.351 125.929 120.570 0.013 0.000 2.353 101 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 101 I C 0.398 176.533 176.117 0.030 0.000 0.992 101 I CA -0.400 60.910 61.300 0.017 0.000 1.268 101 I CB 1.181 39.181 38.000 -0.001 0.000 1.387 101 I HN 0.586 nan 8.210 nan 0.000 0.478 102 N N 3.827 122.550 118.700 0.038 0.000 2.508 102 N HA -0.026 4.714 4.740 -0.000 0.000 0.264 102 N C 1.030 176.552 175.510 0.020 0.000 1.216 102 N CA -0.209 52.866 53.050 0.042 0.000 0.943 102 N CB 0.664 39.172 38.487 0.036 0.000 1.113 102 N HN 0.534 nan 8.380 nan 0.000 0.447 103 N N 0.764 119.476 118.700 0.020 0.000 1.997 103 N HA -0.157 4.583 4.740 -0.000 0.000 0.198 103 N C 0.969 176.482 175.510 0.005 0.000 1.070 103 N CA 1.933 54.989 53.050 0.010 0.000 0.864 103 N CB -0.166 38.327 38.487 0.010 0.000 1.066 103 N HN 0.425 nan 8.380 nan 0.000 0.425 104 S N -0.221 115.482 115.700 0.004 0.000 2.460 104 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 104 S C 1.347 175.946 174.600 -0.002 0.000 1.057 104 S CA -0.108 58.092 58.200 0.000 0.000 0.948 104 S CB -0.238 62.962 63.200 0.000 0.000 0.822 104 S HN 0.393 nan 8.310 nan 0.000 0.512 105 N N 1.900 120.600 118.700 -0.000 0.000 2.242 105 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 105 N C 1.553 177.058 175.510 -0.009 0.000 1.000 105 N CA 1.422 54.469 53.050 -0.005 0.000 0.885 105 N CB -0.834 37.652 38.487 -0.003 0.000 0.988 105 N HN 0.574 nan 8.380 nan 0.000 0.444 106 G N -0.377 108.420 108.800 -0.006 0.000 2.328 106 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.256 106 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.256 106 G C 0.108 175.002 174.900 -0.011 0.000 1.014 106 G CA 0.321 45.416 45.100 -0.010 0.000 0.620 106 G HN 0.408 nan 8.290 nan 0.000 0.530 107 N N 1.235 119.927 118.700 -0.014 0.000 2.353 107 N HA 0.291 5.030 4.740 -0.000 0.000 0.248 107 N C 0.525 176.031 175.510 -0.006 0.000 1.240 107 N CA 0.652 53.688 53.050 -0.023 0.000 0.862 107 N CB 0.229 38.688 38.487 -0.048 0.000 1.086 107 N HN 0.569 nan 8.380 nan 0.000 0.453 108 R N 0.744 121.238 120.500 -0.011 0.000 2.480 108 R HA 0.509 4.849 4.340 -0.000 0.000 0.306 108 R C -0.096 176.211 176.300 0.013 0.000 0.958 108 R CA -0.560 55.543 56.100 0.006 0.000 0.861 108 R CB 1.285 31.581 30.300 -0.006 0.000 1.171 108 R HN 0.595 nan 8.270 nan 0.000 0.445 109 T N 3.785 118.373 114.554 0.057 0.000 2.874 109 T HA 0.460 4.810 4.350 -0.000 0.000 0.321 109 T C 0.304 175.036 174.700 0.053 0.000 1.075 109 T CA -0.561 61.589 62.100 0.082 0.000 0.966 109 T CB 0.047 69.068 68.868 0.255 0.000 1.001 109 T HN 0.385 nan 8.240 nan 0.000 0.476 110 I N 2.200 122.783 120.570 0.021 0.000 2.440 110 I HA 0.498 4.668 4.170 -0.000 0.000 0.294 110 I C -0.210 175.908 176.117 0.002 0.000 0.995 110 I CA -1.273 60.027 61.300 0.000 0.000 1.306 110 I CB 2.035 40.029 38.000 -0.010 0.000 1.407 110 I HN 0.194 nan 8.210 nan 0.000 0.501 111 V N 6.621 126.528 119.914 -0.013 0.000 2.320 111 V HA 0.209 4.329 4.120 -0.000 0.000 0.268 111 V C -0.309 175.783 176.094 -0.004 0.000 1.021 111 V CA -0.471 61.824 62.300 -0.008 0.000 0.813 111 V CB 1.167 32.979 31.823 -0.020 0.000 1.054 111 V HN 0.413 nan 8.190 nan 0.000 0.444 112 L N 4.290 125.520 121.223 0.011 0.000 2.313 112 L HA 0.498 4.838 4.340 -0.000 0.000 0.282 112 L C -0.052 176.864 176.870 0.078 0.000 1.092 112 L CA 0.276 55.130 54.840 0.024 0.000 0.831 112 L CB 0.525 42.588 42.059 0.006 0.000 1.159 112 L HN 0.629 nan 8.230 nan 0.000 0.442 113 H N 4.557 123.607 119.070 -0.033 0.000 2.502 113 H HA 0.580 5.136 4.556 -0.000 0.000 0.327 113 H C -1.288 174.032 175.328 -0.013 0.000 1.099 113 H CA -0.277 55.759 56.048 -0.021 0.000 1.323 113 H CB 0.773 30.521 29.762 -0.023 0.000 1.450 113 H HN 0.664 nan 8.280 nan 0.000 0.502 114 D N 3.057 123.235 120.400 -0.371 0.000 2.521 114 D HA 0.045 4.684 4.640 -0.000 0.000 0.195 114 D C -0.517 175.622 176.300 -0.268 0.000 1.286 114 D CA -0.353 53.482 54.000 -0.274 0.000 0.854 114 D CB 1.198 41.931 40.800 -0.113 0.000 1.723 114 D HN 0.645 nan 8.370 nan 0.000 0.550 115 T N 0.787 115.185 114.554 -0.259 0.000 3.244 115 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 115 T C 0.629 175.281 174.700 -0.081 0.000 1.024 115 T CA -0.034 61.973 62.100 -0.155 0.000 0.920 115 T CB -0.105 68.688 68.868 -0.126 0.000 1.042 115 T HN 0.429 nan 8.240 nan 0.000 0.572 116 S N 1.675 117.330 115.700 -0.075 0.000 3.484 116 S HA -0.133 4.337 4.470 -0.000 0.000 0.384 116 S C 0.345 174.923 174.600 -0.036 0.000 0.932 116 S CA -0.124 58.047 58.200 -0.048 0.000 1.293 116 S CB -1.672 61.505 63.200 -0.038 0.000 0.919 116 S HN 0.564 nan 8.310 nan 0.000 0.540 117 L N 2.305 123.507 121.223 -0.035 0.000 2.455 117 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 117 L C -1.350 175.506 176.870 -0.023 0.000 1.174 117 L CA -1.623 53.205 54.840 -0.021 0.000 0.869 117 L CB -0.046 42.004 42.059 -0.015 0.000 1.130 117 L HN 0.162 nan 8.230 nan 0.000 0.474 118 P HA -0.057 nan 4.420 nan 0.000 0.263 118 P C -0.709 176.570 177.300 -0.034 0.000 1.168 118 P CA 0.046 63.132 63.100 -0.023 0.000 0.759 118 P CB 0.369 32.061 31.700 -0.013 0.000 0.782 119 D N 0.641 121.015 120.400 -0.044 0.000 2.393 119 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 119 D C 0.117 176.379 176.300 -0.065 0.000 1.275 119 D CA -0.201 53.764 54.000 -0.059 0.000 0.979 119 D CB 0.344 41.103 40.800 -0.069 0.000 1.101 119 D HN 0.005 nan 8.370 nan 0.000 0.505 120 V N 1.183 121.045 119.914 -0.086 0.000 2.479 120 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 120 V C 0.854 176.907 176.094 -0.068 0.000 1.031 120 V CA -0.131 62.119 62.300 -0.082 0.000 1.038 120 V CB 0.406 32.160 31.823 -0.115 0.000 0.981 120 V HN 0.572 nan 8.190 nan 0.000 0.478 121 S N 4.648 120.326 115.700 -0.037 0.000 2.669 121 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 121 S C 1.328 175.925 174.600 -0.005 0.000 1.225 121 S CA -0.097 58.085 58.200 -0.030 0.000 0.991 121 S CB 1.659 64.850 63.200 -0.016 0.000 0.987 121 S HN 0.923 nan 8.310 nan 0.000 0.552 122 A N 0.894 123.707 122.820 -0.012 0.000 1.972 122 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 122 A C 2.139 179.764 177.584 0.068 0.000 1.169 122 A CA 1.938 53.990 52.037 0.025 0.000 0.635 122 A CB -1.794 17.201 19.000 -0.008 0.000 0.810 122 A HN 0.874 nan 8.150 nan 0.000 0.446 123 T N 0.304 114.879 114.554 0.034 0.000 2.746 123 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 123 T C 1.461 176.181 174.700 0.034 0.000 1.039 123 T CA 1.497 63.614 62.100 0.029 0.000 1.142 123 T CB -0.355 68.522 68.868 0.015 0.000 0.866 123 T HN 0.479 nan 8.240 nan 0.000 0.444 124 D N 0.421 120.844 120.400 0.039 0.000 2.117 124 D HA -0.029 4.610 4.640 -0.000 0.000 0.198 124 D C 1.726 178.059 176.300 0.055 0.000 0.982 124 D CA 0.788 54.809 54.000 0.034 0.000 0.828 124 D CB -0.406 40.404 40.800 0.018 0.000 0.967 124 D HN 0.322 nan 8.370 nan 0.000 0.464 125 F N 2.115 122.027 119.950 -0.064 0.000 2.186 125 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 125 F C 2.282 178.056 175.800 -0.042 0.000 1.090 125 F CA 1.340 59.299 58.000 -0.069 0.000 1.307 125 F CB -0.137 38.807 39.000 -0.092 0.000 1.019 125 F HN -0.025 nan 8.300 nan 0.000 0.489 126 E N 0.118 120.334 120.200 0.027 0.000 2.331 126 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 126 E C 1.738 178.273 176.600 -0.109 0.000 1.008 126 E CA 1.428 57.804 56.400 -0.040 0.000 0.843 126 E CB -0.494 29.219 29.700 0.023 0.000 0.761 126 E HN 0.451 nan 8.360 nan 0.000 0.507 127 K N 0.716 121.052 120.400 -0.108 0.000 2.186 127 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 127 K C 0.413 176.933 176.600 -0.135 0.000 1.052 127 K CA 0.324 56.556 56.287 -0.090 0.000 0.965 127 K CB 0.362 32.834 32.500 -0.046 0.000 0.746 127 K HN -0.046 nan 8.250 nan 0.000 0.457 128 V N 3.414 123.185 119.914 -0.238 0.000 2.557 128 V HA -0.102 4.018 4.120 -0.000 0.000 0.301 128 V C -0.018 175.954 176.094 -0.203 0.000 1.026 128 V CA 0.180 62.338 62.300 -0.236 0.000 1.137 128 V CB 0.334 31.899 31.823 -0.430 0.000 0.917 128 V HN 0.244 nan 8.190 nan 0.000 0.484 129 D N 4.756 125.096 120.400 -0.101 0.000 2.402 129 D HA 0.170 4.809 4.640 -0.000 0.000 0.235 129 D C 1.057 177.296 176.300 -0.103 0.000 1.226 129 D CA -0.160 53.779 54.000 -0.103 0.000 0.918 129 D CB 0.432 41.175 40.800 -0.095 0.000 1.043 129 D HN 0.490 nan 8.370 nan 0.000 0.506 130 L N 2.609 123.758 121.223 -0.124 0.000 2.349 130 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 130 L C 2.476 179.260 176.870 -0.143 0.000 1.130 130 L CA 1.317 56.090 54.840 -0.112 0.000 0.791 130 L CB -0.954 40.883 42.059 -0.369 0.000 0.918 130 L HN 0.558 nan 8.230 nan 0.000 0.444 131 T N -3.281 111.196 114.554 -0.130 0.000 2.915 131 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 131 T C 1.741 176.357 174.700 -0.139 0.000 1.071 131 T CA 1.154 63.219 62.100 -0.060 0.000 1.132 131 T CB -0.283 68.583 68.868 -0.004 0.000 0.878 131 T HN 0.435 nan 8.240 nan 0.000 0.479 132 Q N 0.114 119.716 119.800 -0.329 0.000 2.437 132 Q HA 0.058 4.397 4.340 -0.000 0.000 0.210 132 Q C -0.576 175.028 176.000 -0.660 0.000 0.972 132 Q CA 0.521 55.993 55.803 -0.551 0.000 0.903 132 Q CB -0.108 28.164 28.738 -0.775 0.000 0.967 132 Q HN 0.662 nan 8.270 nan 0.000 0.486 133 F N -0.162 119.786 119.950 -0.003 0.000 2.522 133 F HA 0.288 4.815 4.527 -0.000 0.000 0.324 133 F C 0.830 176.666 175.800 0.059 0.000 1.077 133 F CA -0.988 57.034 58.000 0.036 0.000 0.944 133 F CB 1.566 40.590 39.000 0.039 0.000 1.175 133 F HN -0.151 nan 8.300 nan 0.000 0.468 134 K N 0.655 121.243 120.400 0.312 0.000 2.360 134 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 134 K C -0.468 176.315 176.600 0.305 0.000 1.049 134 K CA 0.018 56.450 56.287 0.241 0.000 1.049 134 K CB 1.225 33.845 32.500 0.199 0.000 0.881 134 K HN 0.562 nan 8.250 nan 0.000 0.542 135 W N 1.299 122.684 121.300 0.142 0.000 3.256 135 W HA 0.491 5.150 4.660 -0.001 0.000 0.324 135 W C -2.133 174.432 176.519 0.077 0.000 1.196 135 W CA -1.212 56.196 57.345 0.105 0.000 1.206 135 W CB 1.408 30.922 29.460 0.091 0.000 1.385 135 W HN -0.146 nan 8.180 nan 0.000 0.522 136 I N 4.899 125.632 120.570 0.272 0.000 2.478 136 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 136 I C -1.020 175.298 176.117 0.335 0.000 1.042 136 I CA -0.771 60.657 61.300 0.214 0.000 1.067 136 I CB 2.323 40.355 38.000 0.053 0.000 1.233 136 I HN 0.348 nan 8.210 nan 0.000 0.431 137 H N 6.843 126.048 119.070 0.225 0.000 2.547 137 H HA 0.634 5.190 4.556 -0.000 0.000 0.342 137 H C -1.522 173.834 175.328 0.046 0.000 1.048 137 H CA -0.348 55.831 56.048 0.218 0.000 1.204 137 H CB 1.416 31.320 29.762 0.235 0.000 1.493 137 H HN 0.477 nan 8.280 nan 0.000 0.511 138 I N 4.592 124.885 120.570 -0.462 0.000 2.382 138 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 138 I C -0.082 175.759 176.117 -0.460 0.000 1.002 138 I CA -0.568 60.478 61.300 -0.422 0.000 1.135 138 I CB 1.489 39.310 38.000 -0.298 0.000 1.288 138 I HN 0.649 nan 8.210 nan 0.000 0.448 139 E N 6.196 126.172 120.200 -0.373 0.000 2.029 139 E HA 0.190 4.540 4.350 -0.000 0.000 0.276 139 E C 0.409 176.909 176.600 -0.166 0.000 1.163 139 E CA -0.502 55.766 56.400 -0.219 0.000 0.909 139 E CB 0.734 30.363 29.700 -0.118 0.000 1.046 139 E HN 0.794 nan 8.360 nan 0.000 0.406 140 G N 4.554 113.267 108.800 -0.145 0.000 2.195 140 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.264 140 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.264 140 G C 0.305 175.132 174.900 -0.122 0.000 1.148 140 G CA -0.021 44.993 45.100 -0.143 0.000 1.023 140 G HN 0.726 nan 8.290 nan 0.000 0.429 141 R N 1.910 122.333 120.500 -0.129 0.000 4.142 141 R HA 0.050 4.390 4.340 -0.000 0.000 0.135 141 R C -0.086 176.149 176.300 -0.109 0.000 0.823 141 R CA -0.019 56.016 56.100 -0.108 0.000 0.963 141 R CB 0.195 30.437 30.300 -0.096 0.000 1.474 141 R HN 0.578 nan 8.270 nan 0.000 0.460 142 N N 1.302 119.934 118.700 -0.114 0.000 2.678 142 N HA 0.207 4.947 4.740 -0.000 0.000 0.231 142 N C 0.198 175.636 175.510 -0.120 0.000 1.038 142 N CA 0.280 53.267 53.050 -0.105 0.000 0.932 142 N CB 1.580 40.012 38.487 -0.092 0.000 1.176 142 N HN 0.377 nan 8.380 nan 0.000 0.511 143 A N 2.644 125.395 122.820 -0.114 0.000 1.873 143 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 143 A C 2.250 179.763 177.584 -0.118 0.000 1.193 143 A CA 2.456 54.423 52.037 -0.118 0.000 0.629 143 A CB -1.061 17.884 19.000 -0.092 0.000 0.826 143 A HN 0.781 nan 8.150 nan 0.000 0.447 144 S N -0.647 114.999 115.700 -0.089 0.000 2.399 144 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 144 S C 1.676 176.215 174.600 -0.102 0.000 1.022 144 S CA 1.504 59.657 58.200 -0.080 0.000 0.983 144 S CB -0.357 62.812 63.200 -0.051 0.000 0.803 144 S HN 0.558 nan 8.310 nan 0.000 0.480 145 E N 1.593 121.728 120.200 -0.110 0.000 2.046 145 E HA -0.054 4.295 4.350 -0.000 0.000 0.190 145 E C 2.408 178.899 176.600 -0.182 0.000 0.982 145 E CA 1.093 57.421 56.400 -0.120 0.000 0.800 145 E CB -0.596 29.041 29.700 -0.105 0.000 0.756 145 E HN 0.740 nan 8.360 nan 0.000 0.449 146 Q N 0.471 120.142 119.800 -0.216 0.000 2.170 146 Q HA -0.094 4.245 4.340 -0.000 0.000 0.203 146 Q C 2.319 178.103 176.000 -0.362 0.000 0.976 146 Q CA 1.033 56.658 55.803 -0.298 0.000 0.858 146 Q CB -0.019 28.555 28.738 -0.273 0.000 0.907 146 Q HN 0.076 nan 8.270 nan 0.000 0.433 147 V N 1.233 120.943 119.914 -0.340 0.000 2.295 147 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 147 V C 2.006 177.857 176.094 -0.405 0.000 1.049 147 V CA 1.917 63.918 62.300 -0.498 0.000 1.024 147 V CB -0.440 31.169 31.823 -0.358 0.000 0.648 147 V HN 0.306 nan 8.190 nan 0.000 0.447 148 K N -0.436 119.821 120.400 -0.238 0.000 2.044 148 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 148 K C 2.180 178.694 176.600 -0.144 0.000 1.049 148 K CA 1.925 58.125 56.287 -0.144 0.000 0.927 148 K CB -0.356 32.095 32.500 -0.082 0.000 0.713 148 K HN 0.366 nan 8.250 nan 0.000 0.443 149 M N 0.611 120.064 119.600 -0.245 0.000 2.082 149 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 149 M C 2.157 178.257 176.300 -0.334 0.000 1.069 149 M CA 1.700 56.752 55.300 -0.414 0.000 1.102 149 M CB -0.431 31.595 32.600 -0.957 0.000 1.336 149 M HN 0.112 nan 8.290 nan 0.000 0.404 150 L N -0.509 120.485 121.223 -0.383 0.000 2.131 150 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 150 L C 2.525 179.319 176.870 -0.126 0.000 1.092 150 L CA 1.287 55.947 54.840 -0.300 0.000 0.759 150 L CB -0.575 41.191 42.059 -0.487 0.000 0.903 150 L HN 0.407 nan 8.230 nan 0.000 0.435 151 Q N -0.538 119.177 119.800 -0.142 0.000 2.172 151 Q HA -0.207 4.132 4.340 -0.000 0.000 0.200 151 Q C 2.237 178.277 176.000 0.066 0.000 0.964 151 Q CA 1.101 56.916 55.803 0.021 0.000 0.855 151 Q CB -0.109 28.637 28.738 0.013 0.000 0.918 151 Q HN 0.391 nan 8.270 nan 0.000 0.444 152 R N 1.126 121.670 120.500 0.072 0.000 2.081 152 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 152 R C 2.018 178.422 176.300 0.173 0.000 1.131 152 R CA 1.350 57.535 56.100 0.140 0.000 0.960 152 R CB -0.236 30.194 30.300 0.218 0.000 0.856 152 R HN 0.208 nan 8.270 nan 0.000 0.436 153 I N 1.081 121.761 120.570 0.183 0.000 2.286 153 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 153 I C 1.714 177.930 176.117 0.163 0.000 1.115 153 I CA 1.251 62.653 61.300 0.170 0.000 1.392 153 I CB -0.412 37.662 38.000 0.123 0.000 1.065 153 I HN 0.262 nan 8.210 nan 0.000 0.418 154 D N 1.098 121.576 120.400 0.130 0.000 2.097 154 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 154 D C 2.303 178.667 176.300 0.106 0.000 0.984 154 D CA 1.567 55.636 54.000 0.115 0.000 0.826 154 D CB -0.103 40.773 40.800 0.125 0.000 0.973 154 D HN 0.315 nan 8.370 nan 0.000 0.460 155 A N 0.423 123.308 122.820 0.109 0.000 1.892 155 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 155 A C 2.044 179.680 177.584 0.087 0.000 1.188 155 A CA 2.259 54.346 52.037 0.084 0.000 0.631 155 A CB -1.070 17.979 19.000 0.082 0.000 0.822 155 A HN 0.378 nan 8.150 nan 0.000 0.447 156 H N 0.503 119.596 119.070 0.039 0.000 2.265 156 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 156 H C 2.032 177.374 175.328 0.024 0.000 1.084 156 H CA 2.362 58.429 56.048 0.032 0.000 1.261 156 H CB -0.157 29.631 29.762 0.044 0.000 1.360 156 H HN 0.437 nan 8.280 nan 0.000 0.487 157 N N -0.359 118.411 118.700 0.117 0.000 2.192 157 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 157 N C 2.017 177.507 175.510 -0.033 0.000 1.013 157 N CA 1.886 54.957 53.050 0.036 0.000 0.863 157 N CB -0.804 37.728 38.487 0.074 0.000 0.990 157 N HN 0.701 nan 8.380 nan 0.000 0.430 158 T N -0.667 113.875 114.554 -0.020 0.000 2.833 158 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 158 T C 1.678 176.348 174.700 -0.051 0.000 1.054 158 T CA 0.870 62.955 62.100 -0.025 0.000 1.135 158 T CB -0.189 68.674 68.868 -0.008 0.000 0.869 158 T HN 0.282 nan 8.240 nan 0.000 0.466 159 R N 0.996 121.443 120.500 -0.089 0.000 2.299 159 R HA 0.178 4.518 4.340 -0.000 0.000 0.197 159 R C 0.365 176.593 176.300 -0.120 0.000 0.971 159 R CA 0.242 56.282 56.100 -0.101 0.000 1.030 159 R CB 0.017 30.247 30.300 -0.117 0.000 0.932 159 R HN 0.450 nan 8.270 nan 0.000 0.477 160 Q N 1.767 121.486 119.800 -0.135 0.000 2.243 160 Q HA 0.300 4.640 4.340 -0.000 0.000 0.252 160 Q C -2.178 173.790 176.000 -0.052 0.000 0.909 160 Q CA -2.369 53.368 55.803 -0.109 0.000 0.922 160 Q CB 1.230 29.899 28.738 -0.116 0.000 1.215 160 Q HN 0.021 nan 8.270 nan 0.000 0.427 161 P HA 0.105 nan 4.420 nan 0.000 0.272 161 P C -2.035 175.258 177.300 -0.012 0.000 1.240 161 P CA -1.227 61.861 63.100 -0.021 0.000 0.791 161 P CB 0.157 31.848 31.700 -0.016 0.000 0.978 162 P HA -0.244 nan 4.420 nan 0.000 0.217 162 P C 1.603 178.905 177.300 0.005 0.000 1.162 162 P CA 1.896 64.994 63.100 -0.003 0.000 0.901 162 P CB -0.242 31.457 31.700 -0.002 0.000 0.793 163 E N -0.427 119.777 120.200 0.007 0.000 2.204 163 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 163 E C 1.288 177.903 176.600 0.025 0.000 0.990 163 E CA 1.280 57.689 56.400 0.015 0.000 0.821 163 E CB -0.923 28.784 29.700 0.012 0.000 0.750 163 E HN 0.300 nan 8.360 nan 0.000 0.477 164 Q N 0.767 120.581 119.800 0.023 0.000 2.246 164 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 164 Q C -0.091 175.949 176.000 0.067 0.000 0.883 164 Q CA 0.089 55.917 55.803 0.042 0.000 0.952 164 Q CB 0.488 29.243 28.738 0.029 0.000 1.078 164 Q HN 0.280 nan 8.270 nan 0.000 0.493 165 K N 0.723 121.151 120.400 0.047 0.000 2.237 165 K HA 0.297 4.617 4.320 -0.000 0.000 0.270 165 K C -0.009 176.627 176.600 0.061 0.000 1.015 165 K CA -0.183 56.138 56.287 0.057 0.000 0.949 165 K CB 1.030 33.540 32.500 0.016 0.000 0.976 165 K HN 0.024 nan 8.250 nan 0.000 0.472 166 I N 3.794 124.410 120.570 0.077 0.000 2.301 166 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 166 I C 0.233 176.276 176.117 -0.123 0.000 1.046 166 I CA -0.590 60.725 61.300 0.026 0.000 1.282 166 I CB 0.879 38.916 38.000 0.061 0.000 1.409 166 I HN 0.356 nan 8.210 nan 0.000 0.484 167 R N 4.086 124.413 120.500 -0.288 0.000 2.643 167 R HA 0.397 4.737 4.340 -0.000 0.000 0.270 167 R C -0.783 175.013 176.300 -0.839 0.000 1.061 167 R CA 0.038 55.736 56.100 -0.670 0.000 1.107 167 R CB 0.728 30.311 30.300 -1.196 0.000 0.999 167 R HN 0.370 nan 8.270 nan 0.000 0.460 168 V N 1.937 121.476 119.914 -0.625 0.000 2.680 168 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 168 V C -0.728 175.265 176.094 -0.168 0.000 1.052 168 V CA -0.631 61.464 62.300 -0.341 0.000 0.908 168 V CB 2.067 33.816 31.823 -0.123 0.000 1.001 168 V HN 0.971 nan 8.190 nan 0.000 0.431 169 S N 3.033 118.832 115.700 0.165 0.000 2.541 169 S HA 0.888 5.358 4.470 -0.000 0.000 0.280 169 S C -1.222 173.608 174.600 0.383 0.000 1.112 169 S CA -0.706 57.759 58.200 0.443 0.000 0.925 169 S CB 1.958 65.731 63.200 0.955 0.000 1.067 169 S HN 0.470 nan 8.310 nan 0.000 0.479 170 V N 1.907 122.011 119.914 0.318 0.000 2.735 170 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 170 V C -0.358 175.891 176.094 0.259 0.000 1.061 170 V CA -0.641 61.749 62.300 0.150 0.000 0.913 170 V CB 1.683 33.530 31.823 0.040 0.000 1.005 170 V HN 1.037 nan 8.190 nan 0.000 0.428 171 E N 2.770 123.045 120.200 0.125 0.000 2.158 171 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 171 E C -1.627 174.990 176.600 0.029 0.000 0.911 171 E CA -0.570 55.942 56.400 0.188 0.000 0.767 171 E CB 2.047 31.857 29.700 0.183 0.000 1.120 171 E HN 0.504 nan 8.360 nan 0.000 0.405 172 V N 5.616 125.551 119.914 0.035 0.000 2.277 172 V HA 0.129 4.249 4.120 -0.000 0.000 0.269 172 V C 0.822 176.953 176.094 0.063 0.000 1.036 172 V CA -0.423 61.850 62.300 -0.044 0.000 0.821 172 V CB 0.807 32.524 31.823 -0.177 0.000 1.052 172 V HN 0.787 nan 8.190 nan 0.000 0.462 173 E N 2.962 123.180 120.200 0.031 0.000 2.132 173 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 173 E C 0.584 177.198 176.600 0.024 0.000 0.951 173 E CA 0.497 56.926 56.400 0.049 0.000 0.843 173 E CB 0.511 30.234 29.700 0.039 0.000 0.807 173 E HN 0.429 nan 8.360 nan 0.000 0.467 174 K N 2.091 122.482 120.400 -0.015 0.000 2.218 174 K HA 0.190 4.510 4.320 -0.000 0.000 0.276 174 K C -2.036 174.526 176.600 -0.063 0.000 1.022 174 K CA -1.912 54.349 56.287 -0.042 0.000 0.946 174 K CB 0.537 33.000 32.500 -0.063 0.000 1.000 174 K HN 0.048 nan 8.250 nan 0.000 0.468 175 P HA -0.011 nan 4.420 nan 0.000 0.269 175 P C 0.253 177.402 177.300 -0.251 0.000 1.601 175 P CA 0.191 63.191 63.100 -0.167 0.000 0.831 175 P CB -0.266 31.239 31.700 -0.325 0.000 1.688 176 R N 0.147 120.518 120.500 -0.217 0.000 2.738 176 R HA 0.472 4.812 4.340 -0.000 0.000 0.275 176 R C 1.619 177.657 176.300 -0.436 0.000 1.121 176 R CA 0.658 56.607 56.100 -0.251 0.000 1.207 176 R CB -1.319 28.863 30.300 -0.196 0.000 1.141 176 R HN 0.249 nan 8.270 nan 0.000 0.571 177 E N -0.133 119.818 120.200 -0.414 0.000 2.201 177 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 177 E C 1.779 178.051 176.600 -0.547 0.000 0.957 177 E CA 1.129 57.139 56.400 -0.650 0.000 0.858 177 E CB -0.420 29.174 29.700 -0.175 0.000 0.816 177 E HN 0.882 nan 8.360 nan 0.000 0.475 178 E N 0.873 120.914 120.200 -0.266 0.000 2.219 178 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 178 E C 1.954 178.466 176.600 -0.147 0.000 0.998 178 E CA 1.415 57.728 56.400 -0.144 0.000 0.818 178 E CB -0.556 29.082 29.700 -0.103 0.000 0.741 178 E HN 0.513 nan 8.360 nan 0.000 0.477 179 L N -0.049 121.020 121.223 -0.257 0.000 2.551 179 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 179 L C 1.609 178.442 176.870 -0.062 0.000 1.153 179 L CA 0.042 54.764 54.840 -0.196 0.000 0.851 179 L CB -0.407 41.511 42.059 -0.234 0.000 0.959 179 L HN 0.044 nan 8.230 nan 0.000 0.451 180 F N 1.302 121.337 119.950 0.141 0.000 2.250 180 F HA -0.243 4.283 4.527 -0.000 0.000 0.301 180 F C 2.684 178.680 175.800 0.326 0.000 1.077 180 F CA 1.124 59.335 58.000 0.353 0.000 1.348 180 F CB -0.883 38.293 39.000 0.294 0.000 1.040 180 F HN 0.350 nan 8.300 nan 0.000 0.509 181 Q N -0.124 119.875 119.800 0.331 0.000 2.364 181 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 181 Q C 1.928 178.086 176.000 0.264 0.000 0.970 181 Q CA 1.129 57.091 55.803 0.266 0.000 0.888 181 Q CB -0.689 28.162 28.738 0.190 0.000 0.951 181 Q HN 0.422 nan 8.270 nan 0.000 0.469 182 L N -0.076 121.218 121.223 0.118 0.000 2.141 182 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 182 L C 1.998 178.913 176.870 0.075 0.000 1.094 182 L CA 1.006 55.870 54.840 0.041 0.000 0.763 182 L CB -0.421 41.540 42.059 -0.162 0.000 0.908 182 L HN 0.175 nan 8.230 nan 0.000 0.437 183 F N 0.251 120.299 119.950 0.164 0.000 2.192 183 F HA -0.201 4.325 4.527 -0.000 0.000 0.301 183 F C 2.415 178.231 175.800 0.027 0.000 1.079 183 F CA 1.206 59.266 58.000 0.100 0.000 1.303 183 F CB -0.911 38.139 39.000 0.083 0.000 1.024 183 F HN 0.084 nan 8.300 nan 0.000 0.494 184 G N -2.026 106.878 108.800 0.175 0.000 2.708 184 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.210 184 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.210 184 G C -0.228 174.435 174.900 -0.396 0.000 1.141 184 G CA 0.269 45.297 45.100 -0.120 0.000 0.788 184 G HN 0.273 nan 8.290 nan 0.000 0.531 185 Y N -1.278 119.030 120.300 0.013 0.000 2.633 185 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 185 Y C 0.709 176.599 175.900 -0.016 0.000 1.045 185 Y CA -0.465 57.625 58.100 -0.017 0.000 1.098 185 Y CB 1.858 40.294 38.460 -0.039 0.000 1.296 185 Y HN 0.346 nan 8.280 nan 0.000 0.494 186 G N 1.508 110.389 108.800 0.134 0.000 2.767 186 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 186 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 186 G C -0.463 174.445 174.900 0.014 0.000 1.213 186 G CA -0.312 44.822 45.100 0.057 0.000 0.803 186 G HN 0.642 nan 8.290 nan 0.000 0.603 187 D N -0.700 119.677 120.400 -0.038 0.000 2.305 187 D HA 0.135 4.774 4.640 -0.000 0.000 0.206 187 D C 1.193 177.491 176.300 -0.004 0.000 0.974 187 D CA 1.233 55.203 54.000 -0.050 0.000 0.871 187 D CB 0.609 41.329 40.800 -0.133 0.000 0.947 187 D HN 0.410 nan 8.370 nan 0.000 0.516 188 V N 1.265 121.196 119.914 0.028 0.000 2.577 188 V HA 0.299 4.418 4.120 -0.000 0.000 0.303 188 V C -0.349 175.749 176.094 0.007 0.000 1.042 188 V CA -0.798 61.512 62.300 0.017 0.000 0.872 188 V CB 2.798 34.688 31.823 0.110 0.000 0.998 188 V HN -0.291 nan 8.190 nan 0.000 0.423 189 V N 5.338 125.219 119.914 -0.055 0.000 2.378 189 V HA 0.513 4.633 4.120 -0.000 0.000 0.288 189 V C -0.726 175.365 176.094 -0.005 0.000 1.016 189 V CA -0.464 61.868 62.300 0.055 0.000 0.840 189 V CB 1.410 33.338 31.823 0.174 0.000 0.994 189 V HN 0.671 nan 8.190 nan 0.000 0.431 190 F N 3.951 124.050 119.950 0.249 0.000 2.405 190 F HA 0.604 5.130 4.527 -0.000 0.000 0.355 190 F C 0.151 176.103 175.800 0.253 0.000 1.121 190 F CA -0.545 57.621 58.000 0.276 0.000 1.112 190 F CB 1.848 41.025 39.000 0.295 0.000 1.126 190 F HN 0.320 nan 8.300 nan 0.000 0.481 191 V N 4.595 124.778 119.914 0.448 0.000 2.487 191 V HA 0.567 4.686 4.120 -0.000 0.000 0.298 191 V C -0.179 176.118 176.094 0.339 0.000 1.028 191 V CA -0.492 62.043 62.300 0.392 0.000 0.860 191 V CB 1.617 33.715 31.823 0.457 0.000 0.991 191 V HN 0.830 nan 8.190 nan 0.000 0.427 192 S N 5.305 121.160 115.700 0.258 0.000 2.624 192 S HA 0.253 4.722 4.470 -0.000 0.000 0.263 192 S C 1.169 175.832 174.600 0.106 0.000 1.287 192 S CA 0.269 58.567 58.200 0.163 0.000 0.990 192 S CB 0.970 64.231 63.200 0.101 0.000 0.950 192 S HN 0.947 nan 8.310 nan 0.000 0.561 193 K N 0.356 120.716 120.400 -0.066 0.000 2.103 193 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 193 K C 1.008 177.471 176.600 -0.229 0.000 1.048 193 K CA 1.951 58.011 56.287 -0.378 0.000 0.930 193 K CB -0.493 31.558 32.500 -0.749 0.000 0.716 193 K HN 0.666 nan 8.250 nan 0.000 0.444 194 D N 0.278 120.623 120.400 -0.091 0.000 2.084 194 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 194 D C 1.939 178.315 176.300 0.126 0.000 0.990 194 D CA 1.294 55.295 54.000 0.002 0.000 0.826 194 D CB -0.200 40.603 40.800 0.005 0.000 0.971 194 D HN 0.032 nan 8.370 nan 0.000 0.453 195 V N 1.136 121.150 119.914 0.166 0.000 2.407 195 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 195 V C 2.442 178.759 176.094 0.372 0.000 1.055 195 V CA 1.629 64.092 62.300 0.271 0.000 1.049 195 V CB -0.842 31.155 31.823 0.290 0.000 0.662 195 V HN 0.176 nan 8.190 nan 0.000 0.455 196 A N -0.138 122.893 122.820 0.352 0.000 1.933 196 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 196 A C 2.345 180.241 177.584 0.519 0.000 1.175 196 A CA 1.789 54.115 52.037 0.483 0.000 0.628 196 A CB -0.348 18.984 19.000 0.553 0.000 0.814 196 A HN 0.531 nan 8.150 nan 0.000 0.444 197 K N -1.660 118.943 120.400 0.339 0.000 2.062 197 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 197 K C 2.047 178.773 176.600 0.210 0.000 1.051 197 K CA 1.430 57.877 56.287 0.267 0.000 0.941 197 K CB -0.303 32.277 32.500 0.134 0.000 0.719 197 K HN 0.732 nan 8.250 nan 0.000 0.440 198 H N 1.183 120.342 119.070 0.148 0.000 2.421 198 H HA 0.009 4.565 4.556 -0.000 0.000 0.298 198 H C 1.862 177.262 175.328 0.119 0.000 1.087 198 H CA 1.176 57.296 56.048 0.119 0.000 1.330 198 H CB 0.050 29.886 29.762 0.123 0.000 1.388 198 H HN 0.028 nan 8.280 nan 0.000 0.526 199 L N -1.523 119.875 121.223 0.292 0.000 2.141 199 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 199 L C 1.848 178.603 176.870 -0.192 0.000 1.094 199 L CA 1.206 56.142 54.840 0.161 0.000 0.763 199 L CB -0.035 42.235 42.059 0.352 0.000 0.908 199 L HN 0.685 nan 8.230 nan 0.000 0.437 200 G N -1.564 107.095 108.800 -0.235 0.000 2.370 200 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.174 200 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.174 200 G C -0.064 174.600 174.900 -0.393 0.000 1.002 200 G CA -0.745 44.134 45.100 -0.369 0.000 0.730 200 G HN 0.094 nan 8.290 nan 0.000 0.497 201 F N 1.375 121.387 119.950 0.103 0.000 2.394 201 F HA 0.579 5.106 4.527 -0.000 0.000 0.340 201 F C 1.283 177.201 175.800 0.197 0.000 1.105 201 F CA -0.712 57.355 58.000 0.113 0.000 1.124 201 F CB 1.546 40.616 39.000 0.117 0.000 1.145 201 F HN -0.144 nan 8.300 nan 0.000 0.505 202 Q N 1.167 121.140 119.800 0.288 0.000 2.282 202 Q HA 0.169 4.509 4.340 -0.000 0.000 0.206 202 Q C -0.152 175.929 176.000 0.135 0.000 0.878 202 Q CA 0.008 55.975 55.803 0.273 0.000 0.944 202 Q CB 0.564 29.389 28.738 0.145 0.000 1.100 202 Q HN 0.716 nan 8.270 nan 0.000 0.509 203 S N -2.141 113.406 115.700 -0.254 0.000 2.615 203 S HA 0.676 5.145 4.470 -0.000 0.000 0.269 203 S C -0.126 173.795 174.600 -1.131 0.000 1.161 203 S CA -0.356 57.186 58.200 -1.096 0.000 0.817 203 S CB 1.216 64.073 63.200 -0.571 0.000 1.131 203 S HN -0.021 nan 8.310 nan 0.000 0.467 204 A N -0.162 121.904 122.820 -1.255 0.000 2.276 204 A HA 0.326 4.645 4.320 -0.000 0.000 0.212 204 A C 1.161 178.583 177.584 -0.269 0.000 1.230 204 A CA 0.541 52.309 52.037 -0.449 0.000 0.844 204 A CB -0.779 18.134 19.000 -0.146 0.000 0.860 204 A HN 0.746 nan 8.150 nan 0.000 0.486 205 E N -0.232 119.780 120.200 -0.313 0.000 2.162 205 E HA 0.022 4.371 4.350 -0.000 0.000 0.193 205 E C 1.746 178.250 176.600 -0.161 0.000 0.953 205 E CA 0.929 57.209 56.400 -0.200 0.000 0.849 205 E CB -0.065 29.518 29.700 -0.195 0.000 0.810 205 E HN 0.688 nan 8.360 nan 0.000 0.470 206 E N 0.648 120.762 120.200 -0.142 0.000 2.072 206 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 206 E C 2.001 178.398 176.600 -0.338 0.000 0.982 206 E CA 0.794 57.172 56.400 -0.036 0.000 0.803 206 E CB -0.077 29.750 29.700 0.212 0.000 0.755 206 E HN 0.201 nan 8.360 nan 0.000 0.453 207 A N 1.691 124.232 122.820 -0.464 0.000 1.865 207 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 207 A C 2.239 179.483 177.584 -0.567 0.000 1.191 207 A CA 1.206 52.742 52.037 -0.835 0.000 0.623 207 A CB -0.811 18.054 19.000 -0.224 0.000 0.826 207 A HN 0.127 nan 8.150 nan 0.000 0.444 208 L N -1.215 119.851 121.223 -0.261 0.000 2.131 208 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 208 L C 2.839 179.631 176.870 -0.131 0.000 1.092 208 L CA 1.357 56.116 54.840 -0.135 0.000 0.759 208 L CB -0.503 41.513 42.059 -0.071 0.000 0.903 208 L HN 0.362 nan 8.230 nan 0.000 0.435 209 R N -0.162 120.236 120.500 -0.170 0.000 2.093 209 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 209 R C 2.243 178.488 176.300 -0.093 0.000 1.101 209 R CA 1.084 57.123 56.100 -0.103 0.000 0.979 209 R CB -0.423 29.831 30.300 -0.076 0.000 0.877 209 R HN 0.371 nan 8.270 nan 0.000 0.441 210 G N 0.035 108.698 108.800 -0.229 0.000 2.813 210 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.209 210 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.209 210 G C 1.158 175.957 174.900 -0.168 0.000 1.150 210 G CA 0.100 45.128 45.100 -0.120 0.000 0.785 210 G HN 0.121 nan 8.290 nan 0.000 0.535 211 L N -1.921 119.137 121.223 -0.274 0.000 2.878 211 L HA 0.306 4.646 4.340 -0.000 0.000 0.253 211 L C 1.975 178.739 176.870 -0.176 0.000 1.135 211 L CA -0.306 54.355 54.840 -0.298 0.000 0.943 211 L CB 0.063 41.853 42.059 -0.449 0.000 1.307 211 L HN 0.077 nan 8.230 nan 0.000 0.545 212 Y N 1.936 122.132 120.300 -0.172 0.000 2.241 212 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 212 Y C 2.210 178.059 175.900 -0.084 0.000 1.166 212 Y CA 1.558 59.596 58.100 -0.102 0.000 1.203 212 Y CB -0.348 38.066 38.460 -0.076 0.000 0.977 212 Y HN 0.129 nan 8.280 nan 0.000 0.529 213 G N -0.076 108.668 108.800 -0.093 0.000 2.476 213 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 213 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 213 G C 1.786 176.573 174.900 -0.190 0.000 1.164 213 G CA 0.971 45.992 45.100 -0.131 0.000 0.768 213 G HN 0.384 nan 8.290 nan 0.000 0.560 214 R N 0.051 120.433 120.500 -0.197 0.000 2.189 214 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 214 R C 1.423 177.670 176.300 -0.088 0.000 1.092 214 R CA 0.548 56.560 56.100 -0.145 0.000 0.989 214 R CB -0.423 29.745 30.300 -0.219 0.000 0.876 214 R HN 0.446 nan 8.270 nan 0.000 0.457 215 V N 0.418 120.221 119.914 -0.184 0.000 3.083 215 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 215 V C 0.579 176.528 176.094 -0.241 0.000 1.077 215 V CA -1.121 61.083 62.300 -0.160 0.000 1.073 215 V CB 0.994 32.707 31.823 -0.184 0.000 1.081 215 V HN 0.227 nan 8.190 nan 0.000 0.474 216 R N 2.082 122.470 120.500 -0.185 0.000 2.679 216 R HA 0.281 4.621 4.340 -0.000 0.000 0.269 216 R C 0.079 176.269 176.300 -0.183 0.000 1.076 216 R CA -0.599 55.390 56.100 -0.185 0.000 1.160 216 R CB 0.521 30.720 30.300 -0.169 0.000 1.054 216 R HN 0.887 nan 8.270 nan 0.000 0.507 217 K N 0.410 120.729 120.400 -0.135 0.000 2.382 217 K HA 0.074 4.394 4.320 -0.000 0.000 0.275 217 K C 0.539 177.117 176.600 -0.037 0.000 1.009 217 K CA 1.268 57.504 56.287 -0.085 0.000 0.970 217 K CB 0.335 32.804 32.500 -0.052 0.000 0.934 217 K HN 0.893 nan 8.250 nan 0.000 0.479 218 G N 1.847 110.663 108.800 0.026 0.000 2.268 218 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 218 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 218 G C 0.178 175.119 174.900 0.067 0.000 1.010 218 G CA 0.159 45.288 45.100 0.049 0.000 0.618 218 G HN 0.930 nan 8.290 nan 0.000 0.516 219 A N -0.263 122.586 122.820 0.048 0.000 2.366 219 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 219 A C 0.320 178.003 177.584 0.165 0.000 1.084 219 A CA 0.590 52.663 52.037 0.060 0.000 0.794 219 A CB 1.015 20.018 19.000 0.006 0.000 1.034 219 A HN 1.181 nan 8.150 nan 0.000 0.491 220 V N 2.083 122.066 119.914 0.115 0.000 2.384 220 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 220 V C -0.607 175.538 176.094 0.085 0.000 1.020 220 V CA -0.482 61.890 62.300 0.119 0.000 0.850 220 V CB 1.187 33.046 31.823 0.059 0.000 0.987 220 V HN 0.738 nan 8.190 nan 0.000 0.436 221 L N 7.268 128.579 121.223 0.146 0.000 2.264 221 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 221 L C -0.274 176.636 176.870 0.067 0.000 1.044 221 L CA 0.295 55.210 54.840 0.124 0.000 0.807 221 L CB 1.422 43.614 42.059 0.221 0.000 1.192 221 L HN 0.449 nan 8.230 nan 0.000 0.425 222 V N 4.066 123.990 119.914 0.015 0.000 2.667 222 V HA 0.537 4.656 4.120 -0.000 0.000 0.308 222 V C -0.565 175.689 176.094 0.266 0.000 1.048 222 V CA -0.660 61.698 62.300 0.096 0.000 0.928 222 V CB 1.774 33.560 31.823 -0.062 0.000 1.004 222 V HN 0.887 nan 8.190 nan 0.000 0.444 223 C N 4.316 123.805 119.300 0.315 0.000 2.781 223 C HA 0.753 5.213 4.460 -0.000 0.000 0.348 223 C C 0.358 175.501 174.990 0.254 0.000 1.051 223 C CA -0.507 58.704 59.018 0.322 0.000 1.347 223 C CB -0.389 27.525 27.740 0.290 0.000 1.846 223 C HN 1.133 nan 8.230 nan 0.000 0.473 224 A N 4.763 127.634 122.820 0.084 0.000 2.409 224 A HA 0.515 4.835 4.320 -0.000 0.000 0.262 224 A C 0.142 177.754 177.584 0.048 0.000 1.113 224 A CA -0.163 51.716 52.037 -0.263 0.000 0.790 224 A CB 0.290 18.742 19.000 -0.914 0.000 1.046 224 A HN 1.068 nan 8.150 nan 0.000 0.496 225 W N 2.504 123.728 121.300 -0.126 0.000 2.300 225 W HA 0.407 5.067 4.660 -0.000 0.000 0.366 225 W C 0.619 177.116 176.519 -0.036 0.000 0.913 225 W CA 0.331 57.654 57.345 -0.037 0.000 2.200 225 W CB 0.075 29.544 29.460 0.016 0.000 1.182 225 W HN 1.303 nan 8.180 nan 0.000 0.586 226 A N 1.148 123.961 122.820 -0.012 0.000 5.382 226 A HA -0.439 3.881 4.320 -0.000 0.000 0.307 226 A C 1.275 178.892 177.584 0.055 0.000 1.937 226 A CA 2.202 54.228 52.037 -0.018 0.000 0.715 226 A CB -1.406 17.554 19.000 -0.067 0.000 1.293 226 A HN 0.306 nan 8.150 nan 0.000 0.374 227 E N -0.165 120.070 120.200 0.058 0.000 2.136 227 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 227 E C 1.792 178.451 176.600 0.099 0.000 1.019 227 E CA 2.021 58.461 56.400 0.066 0.000 0.819 227 E CB -0.239 29.495 29.700 0.058 0.000 0.739 227 E HN 0.669 nan 8.360 nan 0.000 0.458 228 E N -0.668 119.641 120.200 0.182 0.000 2.418 228 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 228 E C 0.967 177.709 176.600 0.238 0.000 1.026 228 E CA 0.368 56.884 56.400 0.194 0.000 0.862 228 E CB 0.214 30.040 29.700 0.209 0.000 0.799 228 E HN 0.292 nan 8.360 nan 0.000 0.518 229 G N 0.719 109.630 108.800 0.185 0.000 2.358 229 G HA2 0.106 4.066 3.960 -0.000 0.000 0.198 229 G HA3 0.106 4.066 3.960 -0.000 0.000 0.198 229 G C -1.301 173.646 174.900 0.078 0.000 1.220 229 G CA -0.509 44.644 45.100 0.088 0.000 1.187 229 G HN 0.439 nan 8.290 nan 0.000 0.544 230 A N -0.464 122.362 122.820 0.010 0.000 2.486 230 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 230 A C -1.459 176.214 177.584 0.149 0.000 1.048 230 A CA -0.000 52.078 52.037 0.068 0.000 0.696 230 A CB 1.969 20.999 19.000 0.050 0.000 1.278 230 A HN 0.784 nan 8.150 nan 0.000 0.405 231 D N -0.179 120.344 120.400 0.206 0.000 2.423 231 D HA 0.843 5.483 4.640 -0.000 0.000 0.235 231 D C -0.273 176.132 176.300 0.175 0.000 1.011 231 D CA 0.339 54.452 54.000 0.189 0.000 0.963 231 D CB 2.065 42.944 40.800 0.132 0.000 1.349 231 D HN 0.964 nan 8.370 nan 0.000 0.508 232 A N 0.536 123.429 122.820 0.121 0.000 2.594 232 A HA 0.678 4.998 4.320 -0.000 0.000 0.295 232 A C -2.093 175.507 177.584 0.026 0.000 1.071 232 A CA -0.565 51.525 52.037 0.088 0.000 0.685 232 A CB 1.322 20.381 19.000 0.099 0.000 1.285 232 A HN 0.387 nan 8.150 nan 0.000 0.405 233 L N 1.699 122.918 121.223 -0.007 0.000 2.441 233 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 233 L C 0.454 177.238 176.870 -0.143 0.000 0.973 233 L CA 0.338 55.112 54.840 -0.109 0.000 0.842 233 L CB 1.418 43.362 42.059 -0.192 0.000 1.239 233 L HN 1.080 nan 8.230 nan 0.000 0.406 234 G N 4.184 112.903 108.800 -0.135 0.000 2.525 234 G HA2 0.461 4.421 3.960 -0.000 0.000 0.287 234 G HA3 0.461 4.421 3.960 -0.000 0.000 0.287 234 G C -2.021 172.770 174.900 -0.181 0.000 1.350 234 G CA -0.496 44.559 45.100 -0.075 0.000 1.039 234 G HN 0.572 nan 8.290 nan 0.000 0.513 235 P HA -0.009 nan 4.420 nan 0.000 0.227 235 P C 0.848 178.126 177.300 -0.038 0.000 1.161 235 P CA 1.254 64.388 63.100 0.055 0.000 0.788 235 P CB 0.133 31.909 31.700 0.127 0.000 0.822 236 D N -0.052 120.315 120.400 -0.055 0.000 2.219 236 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 236 D C 1.637 177.889 176.300 -0.079 0.000 0.970 236 D CA 1.706 55.677 54.000 -0.049 0.000 0.851 236 D CB -1.024 39.757 40.800 -0.031 0.000 0.943 236 D HN 0.287 nan 8.370 nan 0.000 0.488 237 G N -1.318 107.396 108.800 -0.143 0.000 2.201 237 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 237 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 237 G C 0.516 175.341 174.900 -0.126 0.000 0.994 237 G CA 0.319 45.324 45.100 -0.157 0.000 0.644 237 G HN 0.798 nan 8.290 nan 0.000 0.508 238 K N 0.578 120.921 120.400 -0.096 0.000 2.276 238 K HA 0.805 5.124 4.320 -0.000 0.000 0.285 238 K C 0.243 176.805 176.600 -0.065 0.000 1.062 238 K CA -0.133 56.115 56.287 -0.065 0.000 0.918 238 K CB 1.122 33.599 32.500 -0.038 0.000 1.055 238 K HN 1.274 nan 8.250 nan 0.000 0.477 239 L N 2.692 123.881 121.223 -0.057 0.000 2.453 239 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 239 L C -0.403 176.470 176.870 0.005 0.000 1.182 239 L CA -0.119 54.697 54.840 -0.039 0.000 0.858 239 L CB 0.279 42.310 42.059 -0.047 0.000 1.120 239 L HN 0.679 nan 8.230 nan 0.000 0.474 240 L N 5.624 126.868 121.223 0.035 0.000 2.333 240 L HA 0.466 4.806 4.340 -0.000 0.000 0.280 240 L C -0.858 176.097 176.870 0.142 0.000 1.004 240 L CA -0.694 54.191 54.840 0.077 0.000 0.820 240 L CB 1.580 43.676 42.059 0.062 0.000 1.247 240 L HN 0.722 nan 8.230 nan 0.000 0.416 241 H N 1.582 120.676 119.070 0.040 0.000 2.855 241 H HA 0.722 5.278 4.556 -0.000 0.000 0.363 241 H C -1.303 174.071 175.328 0.077 0.000 1.185 241 H CA -0.473 55.604 56.048 0.048 0.000 1.174 241 H CB 2.313 32.081 29.762 0.010 0.000 1.857 241 H HN 0.446 nan 8.280 nan 0.000 0.565 242 S N 1.898 117.004 115.700 -0.990 0.000 2.592 242 S HA 0.230 4.700 4.470 -0.000 0.000 0.275 242 S C -1.593 172.560 174.600 -0.746 0.000 1.169 242 S CA -0.938 56.931 58.200 -0.552 0.000 0.958 242 S CB 0.578 63.725 63.200 -0.088 0.000 1.095 242 S HN 0.698 nan 8.310 nan 0.000 0.471 243 D N 2.660 122.841 120.400 -0.364 0.000 2.361 243 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 243 D C 0.730 176.850 176.300 -0.300 0.000 1.200 243 D CA 0.199 54.090 54.000 -0.183 0.000 0.915 243 D CB 0.751 41.467 40.800 -0.141 0.000 1.170 243 D HN 0.705 nan 8.370 nan 0.000 0.444 244 A N 0.257 122.957 122.820 -0.200 0.000 2.272 244 A HA 0.459 4.779 4.320 -0.000 0.000 0.275 244 A C -0.539 176.822 177.584 -0.372 0.000 1.096 244 A CA -0.284 51.669 52.037 -0.140 0.000 0.822 244 A CB 0.141 19.134 19.000 -0.012 0.000 1.088 244 A HN 0.447 nan 8.150 nan 0.000 0.495 245 F N 0.471 120.425 119.950 0.006 0.000 2.449 245 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 245 F C -2.263 173.534 175.800 -0.005 0.000 1.245 245 F CA -1.896 56.104 58.000 0.000 0.000 1.193 245 F CB 0.696 39.690 39.000 -0.010 0.000 1.425 245 F HN 0.248 nan 8.300 nan 0.000 0.544 246 P HA 0.070 nan 4.420 nan 0.000 0.266 246 P C -2.285 175.054 177.300 0.065 0.000 1.195 246 P CA -0.645 62.491 63.100 0.061 0.000 0.768 246 P CB 0.072 31.788 31.700 0.027 0.000 0.838 247 P HA 0.241 nan 4.420 nan 0.000 0.279 247 P C -1.939 175.372 177.300 0.018 0.000 1.252 247 P CA -1.696 61.421 63.100 0.028 0.000 0.811 247 P CB -0.117 31.587 31.700 0.008 0.000 1.035 248 P HA -0.172 nan 4.420 nan 0.000 0.219 248 P C 0.541 177.844 177.300 0.006 0.000 1.161 248 P CA 2.134 65.241 63.100 0.011 0.000 0.909 248 P CB -0.177 31.528 31.700 0.008 0.000 0.793 249 R N -0.969 119.532 120.500 0.001 0.000 2.574 249 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 249 R C -1.120 175.174 176.300 -0.009 0.000 1.004 249 R CA -0.660 55.437 56.100 -0.003 0.000 0.895 249 R CB 0.492 30.790 30.300 -0.005 0.000 1.191 249 R HN -0.122 nan 8.270 nan 0.000 0.444 250 V N 4.018 123.926 119.914 -0.011 0.000 2.387 250 V HA 0.172 4.291 4.120 -0.000 0.000 0.260 250 V C 1.577 177.656 176.094 -0.025 0.000 1.054 250 V CA 0.499 62.788 62.300 -0.019 0.000 0.967 250 V CB 0.993 32.806 31.823 -0.017 0.000 1.036 250 V HN 0.899 nan 8.190 nan 0.000 0.481 251 V N 0.654 120.548 119.914 -0.033 0.000 3.565 251 V HA 0.412 4.532 4.120 -0.000 0.000 0.260 251 V C 0.326 176.392 176.094 -0.048 0.000 1.231 251 V CA 0.605 62.884 62.300 -0.036 0.000 1.100 251 V CB 0.427 32.230 31.823 -0.034 0.000 0.807 251 V HN 0.772 nan 8.190 nan 0.000 0.454 252 D N -1.695 118.667 120.400 -0.063 0.000 2.871 252 D HA 0.354 4.994 4.640 -0.000 0.000 0.209 252 D C 0.273 176.516 176.300 -0.094 0.000 1.292 252 D CA 0.211 54.162 54.000 -0.082 0.000 0.869 252 D CB 1.937 42.671 40.800 -0.110 0.000 1.663 252 D HN -0.092 nan 8.370 nan 0.000 0.557 253 T N 2.180 116.688 114.554 -0.078 0.000 3.021 253 T HA 0.079 4.429 4.350 -0.000 0.000 0.245 253 T C 0.700 175.355 174.700 -0.075 0.000 1.028 253 T CA -0.129 61.929 62.100 -0.069 0.000 1.139 253 T CB -0.119 68.720 68.868 -0.048 0.000 0.884 253 T HN 0.341 nan 8.240 nan 0.000 0.457 254 L N 2.714 123.896 121.223 -0.068 0.000 2.771 254 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 254 L C 1.173 178.014 176.870 -0.050 0.000 1.175 254 L CA 1.161 55.977 54.840 -0.041 0.000 0.973 254 L CB -0.907 41.135 42.059 -0.028 0.000 1.286 254 L HN 0.516 nan 8.230 nan 0.000 0.481 255 G N 2.689 111.514 108.800 0.043 0.000 2.159 255 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 255 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 255 G C 0.861 175.835 174.900 0.124 0.000 0.986 255 G CA 0.370 45.573 45.100 0.172 0.000 0.651 255 G HN 1.274 nan 8.290 nan 0.000 0.523 256 A N 0.401 123.240 122.820 0.031 0.000 1.872 256 A HA 0.388 4.708 4.320 -0.000 0.000 0.214 256 A C 2.792 180.436 177.584 0.100 0.000 1.187 256 A CA 2.283 54.342 52.037 0.037 0.000 0.614 256 A CB -1.061 17.935 19.000 -0.006 0.000 0.826 256 A HN 1.580 nan 8.150 nan 0.000 0.442 257 G N 0.079 108.926 108.800 0.079 0.000 2.440 257 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 257 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 257 G C 1.141 176.136 174.900 0.159 0.000 1.154 257 G CA 1.290 46.454 45.100 0.107 0.000 0.767 257 G HN 0.521 nan 8.290 nan 0.000 0.552 258 D N 0.264 120.740 120.400 0.127 0.000 2.123 258 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 258 D C 2.658 179.009 176.300 0.084 0.000 0.976 258 D CA 1.472 55.527 54.000 0.093 0.000 0.831 258 D CB -0.583 40.286 40.800 0.115 0.000 0.974 258 D HN 0.235 nan 8.370 nan 0.000 0.469 259 T N 1.009 115.666 114.554 0.171 0.000 2.833 259 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 259 T C 1.674 176.431 174.700 0.095 0.000 1.054 259 T CA 0.634 62.827 62.100 0.155 0.000 1.135 259 T CB -0.396 68.587 68.868 0.191 0.000 0.869 259 T HN 0.147 nan 8.240 nan 0.000 0.466 260 F N 3.079 123.022 119.950 -0.011 0.000 2.084 260 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 260 F C 2.010 177.772 175.800 -0.063 0.000 1.111 260 F CA 1.136 59.132 58.000 -0.006 0.000 1.224 260 F CB -0.501 38.518 39.000 0.032 0.000 0.991 260 F HN -0.000 nan 8.300 nan 0.000 0.471 261 N N 1.260 119.762 118.700 -0.330 0.000 2.043 261 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 261 N C 2.085 177.223 175.510 -0.620 0.000 1.037 261 N CA 1.842 54.386 53.050 -0.843 0.000 0.851 261 N CB -1.195 36.761 38.487 -0.885 0.000 1.027 261 N HN 0.459 nan 8.380 nan 0.000 0.422 262 A N 0.716 123.309 122.820 -0.378 0.000 1.892 262 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 262 A C 2.506 180.005 177.584 -0.140 0.000 1.188 262 A CA 2.114 53.993 52.037 -0.263 0.000 0.631 262 A CB -0.841 18.067 19.000 -0.153 0.000 0.822 262 A HN 0.322 nan 8.150 nan 0.000 0.447 263 S N -0.577 115.083 115.700 -0.066 0.000 2.382 263 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 263 S C 1.875 176.583 174.600 0.180 0.000 1.027 263 S CA 1.332 59.643 58.200 0.185 0.000 0.991 263 S CB -0.457 62.819 63.200 0.126 0.000 0.823 263 S HN 0.350 nan 8.310 nan 0.000 0.469 264 V N 2.239 122.092 119.914 -0.102 0.000 2.295 264 V HA -0.158 3.961 4.120 -0.000 0.000 0.246 264 V C 2.086 178.118 176.094 -0.102 0.000 1.049 264 V CA 1.536 63.791 62.300 -0.075 0.000 1.024 264 V CB -0.662 31.097 31.823 -0.106 0.000 0.648 264 V HN 0.450 nan 8.190 nan 0.000 0.447 265 I N -0.686 119.744 120.570 -0.234 0.000 2.208 265 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 265 I C 2.350 178.134 176.117 -0.555 0.000 1.097 265 I CA 1.968 62.892 61.300 -0.627 0.000 1.363 265 I CB -0.456 37.064 38.000 -0.800 0.000 1.051 265 I HN 0.354 nan 8.210 nan 0.000 0.413 266 F N 1.123 120.841 119.950 -0.387 0.000 2.102 266 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 266 F C 2.780 178.403 175.800 -0.295 0.000 1.105 266 F CA 1.960 59.784 58.000 -0.292 0.000 1.239 266 F CB -0.534 38.361 39.000 -0.175 0.000 0.991 266 F HN -0.044 nan 8.300 nan 0.000 0.474 267 S N 0.567 116.063 115.700 -0.340 0.000 2.354 267 S HA -0.208 4.262 4.470 -0.000 0.000 0.219 267 S C 2.200 176.587 174.600 -0.356 0.000 1.035 267 S CA 1.801 59.721 58.200 -0.467 0.000 1.037 267 S CB -0.797 62.270 63.200 -0.221 0.000 0.956 267 S HN 0.449 nan 8.310 nan 0.000 0.428 268 L N 1.136 122.242 121.223 -0.195 0.000 2.051 268 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 268 L C 2.835 179.679 176.870 -0.044 0.000 1.076 268 L CA 1.725 56.534 54.840 -0.052 0.000 0.758 268 L CB -0.710 41.417 42.059 0.112 0.000 0.890 268 L HN 0.403 nan 8.230 nan 0.000 0.433 269 S N -0.863 114.720 115.700 -0.195 0.000 2.370 269 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 269 S C 1.859 176.351 174.600 -0.180 0.000 1.033 269 S CA 1.147 59.284 58.200 -0.106 0.000 1.011 269 S CB -0.094 62.977 63.200 -0.217 0.000 0.852 269 S HN 0.415 nan 8.310 nan 0.000 0.457 270 Q N 0.055 119.615 119.800 -0.400 0.000 2.515 270 Q HA 0.122 4.462 4.340 -0.000 0.000 0.212 270 Q C 1.381 177.255 176.000 -0.209 0.000 0.970 270 Q CA 0.723 56.300 55.803 -0.377 0.000 0.941 270 Q CB -0.344 28.019 28.738 -0.625 0.000 0.998 270 Q HN 0.767 nan 8.270 nan 0.000 0.518 271 G N 1.413 110.131 108.800 -0.138 0.000 2.137 271 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 271 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 271 G C 0.217 175.080 174.900 -0.062 0.000 1.002 271 G CA -0.036 45.026 45.100 -0.064 0.000 0.702 271 G HN 0.136 nan 8.290 nan 0.000 0.515 272 R N 0.458 120.902 120.500 -0.093 0.000 2.668 272 R HA 0.588 4.927 4.340 -0.000 0.000 0.268 272 R C 1.159 177.447 176.300 -0.019 0.000 1.232 272 R CA 0.339 56.401 56.100 -0.065 0.000 1.166 272 R CB 0.003 30.244 30.300 -0.097 0.000 1.179 272 R HN 0.755 nan 8.270 nan 0.000 0.606 273 S N -1.343 114.357 115.700 0.000 0.000 2.646 273 S HA 0.132 4.602 4.470 -0.000 0.000 0.276 273 S C 1.498 176.121 174.600 0.037 0.000 1.222 273 S CA -0.908 57.305 58.200 0.022 0.000 1.014 273 S CB 1.341 64.555 63.200 0.024 0.000 0.991 273 S HN 0.266 nan 8.310 nan 0.000 0.533 274 V N 1.639 121.582 119.914 0.048 0.000 2.278 274 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 274 V C 2.964 179.102 176.094 0.073 0.000 1.062 274 V CA 2.635 64.972 62.300 0.062 0.000 1.038 274 V CB -1.294 30.564 31.823 0.057 0.000 0.646 274 V HN 1.020 nan 8.190 nan 0.000 0.447 275 Q N 0.673 120.512 119.800 0.065 0.000 2.014 275 Q HA -0.260 4.080 4.340 -0.000 0.000 0.207 275 Q C 2.085 178.141 176.000 0.092 0.000 0.993 275 Q CA 2.515 58.363 55.803 0.076 0.000 0.850 275 Q CB -0.505 28.270 28.738 0.061 0.000 0.916 275 Q HN 0.729 nan 8.270 nan 0.000 0.417 276 E N -0.144 120.102 120.200 0.077 0.000 2.097 276 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 276 E C 1.948 178.620 176.600 0.121 0.000 1.000 276 E CA 1.051 57.504 56.400 0.088 0.000 0.804 276 E CB -0.366 29.362 29.700 0.046 0.000 0.740 276 E HN 0.524 nan 8.360 nan 0.000 0.454 277 A N 1.494 124.371 122.820 0.095 0.000 1.883 277 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 277 A C 2.239 179.929 177.584 0.175 0.000 1.186 277 A CA 1.196 53.300 52.037 0.113 0.000 0.624 277 A CB -0.733 18.307 19.000 0.067 0.000 0.822 277 A HN 0.143 nan 8.150 nan 0.000 0.444 278 L N -1.282 120.047 121.223 0.177 0.000 2.012 278 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 278 L C 2.808 179.837 176.870 0.265 0.000 1.073 278 L CA 1.942 56.929 54.840 0.245 0.000 0.748 278 L CB -0.507 41.681 42.059 0.215 0.000 0.891 278 L HN 0.467 nan 8.230 nan 0.000 0.431 279 R N 0.347 120.982 120.500 0.225 0.000 2.097 279 R HA -0.278 4.062 4.340 -0.000 0.000 0.236 279 R C 2.215 178.637 176.300 0.203 0.000 1.135 279 R CA 2.094 58.344 56.100 0.251 0.000 0.934 279 R CB -1.092 29.336 30.300 0.212 0.000 0.846 279 R HN 0.241 nan 8.270 nan 0.000 0.431 280 F N 0.503 120.485 119.950 0.054 0.000 2.171 280 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 280 F C 1.996 177.806 175.800 0.017 0.000 1.090 280 F CA 1.960 59.962 58.000 0.003 0.000 1.293 280 F CB -0.775 38.242 39.000 0.028 0.000 1.013 280 F HN 0.198 nan 8.300 nan 0.000 0.486 281 G N -0.614 108.286 108.800 0.168 0.000 2.421 281 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 281 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 281 G C 1.653 176.713 174.900 0.266 0.000 1.171 281 G CA 1.132 46.305 45.100 0.122 0.000 0.775 281 G HN 0.495 nan 8.290 nan 0.000 0.543 282 C N 0.245 119.740 119.300 0.324 0.000 2.446 282 C HA 0.071 4.531 4.460 -0.000 0.000 0.279 282 C C 2.880 177.991 174.990 0.202 0.000 1.366 282 C CA 0.499 59.735 59.018 0.363 0.000 1.763 282 C CB -0.817 27.208 27.740 0.475 0.000 1.929 282 C HN 0.518 nan 8.230 nan 0.000 0.509 283 Q N 0.534 120.147 119.800 -0.310 0.000 1.965 283 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 283 Q C 2.397 178.165 176.000 -0.387 0.000 0.981 283 Q CA 1.566 56.915 55.803 -0.757 0.000 0.834 283 Q CB -0.371 27.815 28.738 -0.920 0.000 0.900 283 Q HN 0.532 nan 8.270 nan 0.000 0.426 284 V N 1.299 120.943 119.914 -0.450 0.000 2.392 284 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 284 V C 2.246 178.261 176.094 -0.132 0.000 1.059 284 V CA 1.806 63.902 62.300 -0.340 0.000 1.051 284 V CB -1.130 30.405 31.823 -0.479 0.000 0.658 284 V HN 0.401 nan 8.190 nan 0.000 0.455 285 A N 0.718 123.517 122.820 -0.035 0.000 1.855 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 285 A C 2.474 180.070 177.584 0.021 0.000 1.191 285 A CA 1.874 53.940 52.037 0.049 0.000 0.613 285 A CB -1.413 17.681 19.000 0.157 0.000 0.829 285 A HN 0.493 nan 8.150 nan 0.000 0.442 286 G N -0.249 108.583 108.800 0.052 0.000 2.553 286 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 286 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 286 G C 1.672 176.577 174.900 0.009 0.000 1.195 286 G CA 1.498 46.638 45.100 0.067 0.000 0.779 286 G HN 0.584 nan 8.290 nan 0.000 0.577 287 K N 0.444 120.824 120.400 -0.032 0.000 2.059 287 K HA -0.244 4.075 4.320 -0.000 0.000 0.212 287 K C 2.507 179.072 176.600 -0.059 0.000 1.050 287 K CA 1.965 58.220 56.287 -0.054 0.000 0.927 287 K CB -0.151 32.290 32.500 -0.097 0.000 0.714 287 K HN 0.237 nan 8.250 nan 0.000 0.447 288 K N 1.012 121.371 120.400 -0.069 0.000 2.074 288 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 288 K C 1.762 178.287 176.600 -0.125 0.000 1.048 288 K CA 2.240 58.464 56.287 -0.105 0.000 0.926 288 K CB -0.884 31.555 32.500 -0.103 0.000 0.713 288 K HN 0.334 nan 8.250 nan 0.000 0.444 289 C N -0.184 119.066 119.300 -0.083 0.000 2.422 289 C HA 0.079 4.538 4.460 -0.000 0.000 0.279 289 C C 2.459 177.410 174.990 -0.065 0.000 1.305 289 C CA 0.847 59.819 59.018 -0.076 0.000 1.757 289 C CB -1.384 26.330 27.740 -0.043 0.000 1.962 289 C HN 0.711 nan 8.230 nan 0.000 0.499 290 G N -0.473 108.297 108.800 -0.049 0.000 3.026 290 G HA2 0.357 4.316 3.960 -0.000 0.000 0.208 290 G HA3 0.357 4.316 3.960 -0.000 0.000 0.208 290 G C 0.254 175.126 174.900 -0.046 0.000 1.169 290 G CA 0.219 45.296 45.100 -0.038 0.000 0.788 290 G HN 0.468 nan 8.290 nan 0.000 0.533 291 L N -1.004 120.177 121.223 -0.070 0.000 2.354 291 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 291 L C -0.486 176.324 176.870 -0.100 0.000 1.008 291 L CA -1.186 53.610 54.840 -0.073 0.000 0.819 291 L CB 2.257 44.271 42.059 -0.074 0.000 1.339 291 L HN -0.192 nan 8.230 nan 0.000 0.420 292 Q N 1.126 120.882 119.800 -0.073 0.000 2.337 292 Q HA 0.541 4.880 4.340 -0.000 0.000 0.255 292 Q C 0.357 176.304 176.000 -0.088 0.000 0.997 292 Q CA 1.150 56.909 55.803 -0.074 0.000 0.925 292 Q CB 0.959 29.678 28.738 -0.031 0.000 1.212 292 Q HN 0.760 nan 8.270 nan 0.000 0.436 293 G N 2.413 111.109 108.800 -0.174 0.000 2.512 293 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 293 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 293 G C -0.141 174.504 174.900 -0.425 0.000 1.199 293 G CA 0.080 45.056 45.100 -0.206 0.000 0.941 293 G HN 0.590 nan 8.290 nan 0.000 0.569 294 F N 0.839 120.780 119.950 -0.015 0.000 2.728 294 F HA 0.297 4.823 4.527 -0.000 0.000 0.314 294 F C 2.053 177.837 175.800 -0.028 0.000 1.094 294 F CA 0.461 58.447 58.000 -0.025 0.000 1.217 294 F CB 0.399 39.382 39.000 -0.028 0.000 1.056 294 F HN 0.307 nan 8.300 nan 0.000 0.577 295 D N 0.722 121.198 120.400 0.127 0.000 2.158 295 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 295 D C 2.298 178.617 176.300 0.032 0.000 0.995 295 D CA 1.667 55.708 54.000 0.069 0.000 0.846 295 D CB -0.331 40.499 40.800 0.050 0.000 0.941 295 D HN 0.377 nan 8.370 nan 0.000 0.456 296 G N 0.861 109.668 108.800 0.011 0.000 3.181 296 G HA2 0.098 4.058 3.960 -0.000 0.000 0.219 296 G HA3 0.098 4.058 3.960 -0.000 0.000 0.219 296 G C 1.652 176.542 174.900 -0.016 0.000 1.182 296 G CA -0.129 44.967 45.100 -0.006 0.000 0.791 296 G HN 0.373 nan 8.290 nan 0.000 0.537 297 I N -2.491 118.074 120.570 -0.008 0.000 2.406 297 I HA 0.367 4.537 4.170 -0.000 0.000 0.249 297 I C 1.154 177.247 176.117 -0.040 0.000 1.122 297 I CA 0.329 61.610 61.300 -0.031 0.000 1.431 297 I CB -0.430 37.559 38.000 -0.019 0.000 1.087 297 I HN 0.004 nan 8.210 nan 0.000 0.424 298 V N 0.000 119.900 119.914 -0.024 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 298 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556