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 2hwf_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYITPGS GQFMTTDDMQ SPCALPWYHP TKEISIPGEV KNLIEMCQVD DATA SEQUENCE TLIPVNNVGN NVGNVSMYTV QLGNQTGMAQ KVFSIKVDIT STPLATTLIG DATA SEQUENCE EIASYYTHWT GSLRFSFMFC GTANTTLKLL LAYTPPGIDE PTTRKDAMLG DATA SEQUENCE THVVWDVGLQ STISLVVPWV SASHFRLTAD NKYSMAGYIT CWYQTNLVVP DATA SEQUENCE PSTPQTADML CFVSACKDFC LRMARDTDLH IQSGPIEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 L N 2.453 123.684 121.223 0.012 0.000 2.745 2 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 2 L C -1.657 175.226 176.870 0.021 0.000 1.156 2 L CA -0.756 54.093 54.840 0.016 0.000 0.982 2 L CB 0.305 42.373 42.059 0.015 0.000 1.295 2 L HN 0.186 nan 8.230 nan 0.000 0.483 3 P HA 0.042 nan 4.420 nan 0.000 0.260 3 P C -0.461 176.868 177.300 0.048 0.000 1.207 3 P CA 0.213 63.333 63.100 0.033 0.000 0.780 3 P CB 0.748 32.466 31.700 0.030 0.000 0.789 4 V N 4.927 124.875 119.914 0.058 0.000 2.960 4 V HA 0.575 4.694 4.120 -0.000 0.000 0.315 4 V C -1.442 174.733 176.094 0.135 0.000 1.087 4 V CA -0.877 61.473 62.300 0.083 0.000 0.982 4 V CB 2.164 34.019 31.823 0.054 0.000 1.039 4 V HN 0.361 nan 8.190 nan 0.000 0.437 5 Y N 4.669 124.970 120.300 0.000 0.000 2.361 5 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 5 Y C -0.499 175.401 175.900 0.001 0.000 0.965 5 Y CA -1.144 56.956 58.100 0.000 0.000 1.091 5 Y CB 1.439 39.899 38.460 0.000 0.000 1.182 5 Y HN 0.550 nan 8.280 nan 0.000 0.450 6 I N 5.958 126.486 120.570 -0.070 0.000 2.337 6 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 6 I C 0.559 176.652 176.117 -0.041 0.000 1.046 6 I CA -0.172 61.105 61.300 -0.038 0.000 1.324 6 I CB 1.131 39.080 38.000 -0.086 0.000 1.409 6 I HN 0.698 nan 8.210 nan 0.000 0.494 7 T N 7.185 121.806 114.554 0.112 0.000 2.909 7 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 7 T C -2.444 172.299 174.700 0.072 0.000 1.005 7 T CA -1.802 60.395 62.100 0.162 0.000 1.084 7 T CB 1.011 69.972 68.868 0.155 0.000 0.975 7 T HN 0.210 nan 8.240 nan 0.000 0.509 8 P HA 0.310 nan 4.420 nan 0.000 0.264 8 P C 0.641 177.963 177.300 0.037 0.000 1.229 8 P CA 0.516 63.643 63.100 0.044 0.000 0.780 8 P CB 0.253 31.985 31.700 0.054 0.000 0.808 9 G N 1.798 110.614 108.800 0.026 0.000 2.672 9 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.197 9 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.197 9 G C 0.404 175.319 174.900 0.024 0.000 0.995 9 G CA -0.265 44.847 45.100 0.021 0.000 0.754 9 G HN 0.608 nan 8.290 nan 0.000 0.505 10 S N 0.693 116.407 115.700 0.024 0.000 2.537 10 S HA 0.438 4.908 4.470 -0.000 0.000 0.286 10 S C 1.752 176.365 174.600 0.021 0.000 1.299 10 S CA 1.908 60.121 58.200 0.022 0.000 1.067 10 S CB 0.364 63.573 63.200 0.016 0.000 0.864 10 S HN 2.150 nan 8.310 nan 0.000 0.494 11 G N 3.167 111.984 108.800 0.029 0.000 2.234 11 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 11 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 11 G C 0.227 175.161 174.900 0.056 0.000 0.987 11 G CA 0.609 45.728 45.100 0.032 0.000 0.625 11 G HN 1.002 nan 8.290 nan 0.000 0.532 12 Q N -0.647 119.189 119.800 0.061 0.000 2.697 12 Q HA 0.624 4.964 4.340 -0.000 0.000 0.196 12 Q C -0.323 175.780 176.000 0.172 0.000 1.121 12 Q CA -0.145 55.711 55.803 0.089 0.000 1.151 12 Q CB 0.640 29.407 28.738 0.048 0.000 1.250 12 Q HN 0.890 nan 8.270 nan 0.000 0.658 13 F N 0.087 120.033 119.950 -0.006 0.000 2.588 13 F HA 0.541 5.068 4.527 -0.000 0.000 0.318 13 F C -1.672 174.124 175.800 -0.007 0.000 1.155 13 F CA -1.039 56.957 58.000 -0.007 0.000 0.967 13 F CB 2.094 41.089 39.000 -0.008 0.000 1.236 13 F HN 0.661 nan 8.300 nan 0.000 0.455 14 M N 5.313 124.468 119.600 -0.741 0.000 2.259 14 M HA 0.204 4.684 4.480 -0.000 0.000 0.304 14 M C 0.375 176.176 176.300 -0.831 0.000 1.019 14 M CA -0.425 54.482 55.300 -0.655 0.000 0.922 14 M CB 2.268 34.701 32.600 -0.277 0.000 1.600 14 M HN 0.812 nan 8.290 nan 0.000 0.433 15 T N 0.966 115.105 114.554 -0.692 0.000 3.163 15 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 15 T C 0.684 175.256 174.700 -0.214 0.000 1.156 15 T CA 1.281 63.130 62.100 -0.419 0.000 1.072 15 T CB -0.260 68.440 68.868 -0.280 0.000 0.937 15 T HN 0.698 nan 8.240 nan 0.000 0.528 16 T N 2.107 116.534 114.554 -0.212 0.000 3.584 16 T HA 0.301 4.651 4.350 -0.000 0.000 0.259 16 T C -1.465 173.181 174.700 -0.090 0.000 1.009 16 T CA -0.769 61.260 62.100 -0.118 0.000 1.103 16 T CB -0.197 68.607 68.868 -0.107 0.000 1.099 16 T HN 0.580 nan 8.240 nan 0.000 0.539 17 D N -0.512 119.841 120.400 -0.079 0.000 2.575 17 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 17 D C -1.038 175.256 176.300 -0.011 0.000 1.075 17 D CA -0.680 53.294 54.000 -0.042 0.000 0.860 17 D CB 1.266 42.040 40.800 -0.043 0.000 1.475 17 D HN -0.114 nan 8.370 nan 0.000 0.474 18 D N 1.165 121.561 120.400 -0.008 0.000 2.412 18 D HA 0.495 5.135 4.640 -0.000 0.000 0.224 18 D C -1.068 175.237 176.300 0.008 0.000 1.093 18 D CA -0.204 53.797 54.000 0.001 0.000 0.850 18 D CB 0.474 41.272 40.800 -0.004 0.000 1.046 18 D HN 0.363 nan 8.370 nan 0.000 0.507 19 M N 1.452 121.061 119.600 0.016 0.000 2.520 19 M HA 0.253 4.733 4.480 -0.000 0.000 0.283 19 M C -0.810 175.501 176.300 0.018 0.000 1.237 19 M CA -0.620 54.691 55.300 0.019 0.000 0.885 19 M CB 2.625 35.243 32.600 0.030 0.000 1.727 19 M HN 0.094 nan 8.290 nan 0.000 0.468 20 Q N 0.766 120.572 119.800 0.010 0.000 2.260 20 Q HA 0.755 5.095 4.340 -0.000 0.000 0.242 20 Q C -1.014 174.987 176.000 0.001 0.000 0.932 20 Q CA -0.701 55.104 55.803 0.003 0.000 0.891 20 Q CB 1.431 30.168 28.738 -0.003 0.000 1.222 20 Q HN 0.676 nan 8.270 nan 0.000 0.453 21 S N 0.591 116.288 115.700 -0.006 0.000 2.540 21 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 21 S C -2.580 172.003 174.600 -0.027 0.000 1.123 21 S CA -1.385 56.806 58.200 -0.014 0.000 0.907 21 S CB 0.963 64.157 63.200 -0.011 0.000 1.081 21 S HN 0.460 nan 8.310 nan 0.000 0.476 22 P HA 0.257 nan 4.420 nan 0.000 0.266 22 P C 0.366 177.632 177.300 -0.056 0.000 1.195 22 P CA -0.419 62.651 63.100 -0.050 0.000 0.768 22 P CB 0.086 31.755 31.700 -0.052 0.000 0.838 23 C N 1.283 120.539 119.300 -0.073 0.000 2.978 23 C HA 0.270 4.730 4.460 -0.000 0.000 0.253 23 C C 1.878 176.823 174.990 -0.076 0.000 1.533 23 C CA 1.121 60.094 59.018 -0.075 0.000 1.858 23 C CB -0.733 26.945 27.740 -0.102 0.000 2.015 23 C HN 0.779 nan 8.230 nan 0.000 0.643 24 A N -1.087 121.687 122.820 -0.077 0.000 2.334 24 A HA 0.409 4.729 4.320 -0.000 0.000 0.184 24 A C -0.539 177.007 177.584 -0.063 0.000 1.594 24 A CA 0.284 52.280 52.037 -0.068 0.000 1.162 24 A CB 0.236 19.197 19.000 -0.065 0.000 1.426 24 A HN 0.948 nan 8.150 nan 0.000 0.494 25 L N -0.742 120.441 121.223 -0.066 0.000 2.563 25 L HA 0.578 4.918 4.340 -0.000 0.000 0.259 25 L C -3.344 173.527 176.870 0.002 0.000 1.034 25 L CA -2.833 51.995 54.840 -0.020 0.000 0.899 25 L CB -0.559 41.478 42.059 -0.036 0.000 1.159 25 L HN -0.181 nan 8.230 nan 0.000 0.456 26 P HA 0.106 nan 4.420 nan 0.000 0.270 26 P C 0.046 177.344 177.300 -0.004 0.000 1.223 26 P CA 0.299 63.147 63.100 -0.420 0.000 0.785 26 P CB 0.279 31.221 31.700 -1.264 0.000 0.923 27 W N -1.932 119.426 121.300 0.097 0.000 4.849 27 W HA -0.227 4.433 4.660 -0.000 0.000 0.358 27 W C -0.391 176.219 176.519 0.150 0.000 1.331 27 W CA 0.061 57.463 57.345 0.095 0.000 0.844 27 W CB -2.709 26.789 29.460 0.064 0.000 2.434 27 W HN 0.445 nan 8.180 nan 0.000 1.458 28 Y N 1.917 122.334 120.300 0.195 0.000 2.477 28 Y HA 0.397 4.947 4.550 -0.000 0.000 0.349 28 Y C 0.678 176.677 175.900 0.165 0.000 0.977 28 Y CA -0.894 57.303 58.100 0.162 0.000 1.214 28 Y CB 0.130 38.645 38.460 0.091 0.000 1.124 28 Y HN 0.068 nan 8.280 nan 0.000 0.521 29 H N 8.345 127.209 119.070 -0.344 0.000 2.969 29 H HA 0.331 4.887 4.556 -0.000 0.000 0.269 29 H C -2.248 172.717 175.328 -0.605 0.000 1.223 29 H CA -2.621 53.237 56.048 -0.317 0.000 1.400 29 H CB 0.119 29.774 29.762 -0.177 0.000 1.500 29 H HN 0.496 nan 8.280 nan 0.000 0.486 30 P HA -0.018 nan 4.420 nan 0.000 0.268 30 P C 0.195 177.227 177.300 -0.447 0.000 1.208 30 P CA -0.216 62.596 63.100 -0.480 0.000 0.777 30 P CB 0.457 32.097 31.700 -0.100 0.000 0.875 31 T N 1.059 115.476 114.554 -0.229 0.000 2.939 31 T HA 0.027 4.377 4.350 -0.000 0.000 0.312 31 T C 0.604 175.207 174.700 -0.160 0.000 1.064 31 T CA -0.099 61.914 62.100 -0.146 0.000 1.136 31 T CB -0.139 68.701 68.868 -0.046 0.000 1.035 31 T HN 0.502 nan 8.240 nan 0.000 0.538 32 K N 3.681 124.001 120.400 -0.133 0.000 2.234 32 K HA 0.119 4.439 4.320 -0.000 0.000 0.251 32 K C 0.128 176.690 176.600 -0.064 0.000 1.011 32 K CA -0.155 56.070 56.287 -0.103 0.000 0.889 32 K CB 0.372 32.842 32.500 -0.050 0.000 1.011 32 K HN 0.652 nan 8.250 nan 0.000 0.505 33 E N 2.703 122.875 120.200 -0.047 0.000 2.103 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.254 33 E C -0.136 176.453 176.600 -0.018 0.000 0.940 33 E CA -0.770 55.613 56.400 -0.029 0.000 0.771 33 E CB 0.165 29.849 29.700 -0.026 0.000 1.153 33 E HN 0.621 nan 8.360 nan 0.000 0.428 34 I N 0.454 121.015 120.570 -0.015 0.000 3.194 34 I HA 0.168 4.338 4.170 -0.000 0.000 0.283 34 I C 0.596 176.708 176.117 -0.007 0.000 1.199 34 I CA -0.618 60.676 61.300 -0.009 0.000 1.328 34 I CB 0.953 38.949 38.000 -0.007 0.000 1.404 34 I HN 0.242 nan 8.210 nan 0.000 0.618 35 S N 2.987 118.684 115.700 -0.006 0.000 2.531 35 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 35 S C -0.502 174.095 174.600 -0.005 0.000 1.305 35 S CA -0.308 57.889 58.200 -0.005 0.000 1.058 35 S CB -0.438 62.760 63.200 -0.004 0.000 0.899 35 S HN 0.434 nan 8.310 nan 0.000 0.493 36 I N 6.515 127.082 120.570 -0.005 0.000 2.534 36 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 36 I C -2.223 173.891 176.117 -0.005 0.000 1.094 36 I CA -1.783 59.514 61.300 -0.005 0.000 1.055 36 I CB 2.195 40.192 38.000 -0.005 0.000 1.225 36 I HN 0.476 nan 8.210 nan 0.000 0.435 37 P HA 0.329 nan 4.420 nan 0.000 0.270 37 P C 0.096 177.392 177.300 -0.006 0.000 1.242 37 P CA 0.206 63.303 63.100 -0.006 0.000 0.768 37 P CB 0.456 32.153 31.700 -0.005 0.000 0.820 38 G N 2.391 111.186 108.800 -0.008 0.000 3.405 38 G HA2 0.041 4.001 3.960 -0.000 0.000 0.676 38 G HA3 0.041 4.001 3.960 -0.000 0.000 0.676 38 G C -0.745 174.151 174.900 -0.008 0.000 1.039 38 G CA -0.453 44.642 45.100 -0.009 0.000 0.855 38 G HN 0.851 nan 8.290 nan 0.000 0.443 39 E N 1.160 121.355 120.200 -0.008 0.000 2.293 39 E HA 0.751 5.101 4.350 -0.000 0.000 0.270 39 E C -0.115 176.480 176.600 -0.008 0.000 0.879 39 E CA -1.186 55.209 56.400 -0.008 0.000 0.756 39 E CB 2.394 32.090 29.700 -0.007 0.000 1.208 39 E HN 0.634 nan 8.360 nan 0.000 0.428 40 V N 2.955 122.864 119.914 -0.008 0.000 2.973 40 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 40 V C 0.578 176.669 176.094 -0.006 0.000 1.066 40 V CA -0.697 61.599 62.300 -0.007 0.000 1.021 40 V CB 1.537 33.356 31.823 -0.007 0.000 1.076 40 V HN 0.878 nan 8.190 nan 0.000 0.462 41 K N 0.640 121.038 120.400 -0.004 0.000 2.589 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.218 41 K C -0.310 176.292 176.600 0.003 0.000 1.468 41 K CA -0.110 56.176 56.287 -0.002 0.000 1.002 41 K CB 0.816 33.314 32.500 -0.003 0.000 1.200 41 K HN 0.657 nan 8.250 nan 0.000 0.614 42 N N 0.744 119.448 118.700 0.005 0.000 2.493 42 N HA 0.250 4.990 4.740 -0.000 0.000 0.279 42 N C 0.469 175.991 175.510 0.020 0.000 1.082 42 N CA -0.251 52.807 53.050 0.013 0.000 0.963 42 N CB 1.496 39.989 38.487 0.010 0.000 1.627 42 N HN -0.180 nan 8.380 nan 0.000 0.499 43 L N 1.895 123.140 121.223 0.036 0.000 2.064 43 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 43 L C 2.079 178.978 176.870 0.047 0.000 1.077 43 L CA 1.338 56.210 54.840 0.054 0.000 0.766 43 L CB -0.468 41.650 42.059 0.099 0.000 0.890 43 L HN 0.715 nan 8.230 nan 0.000 0.435 44 I N 0.515 121.116 120.570 0.053 0.000 2.103 44 I HA -0.424 3.746 4.170 -0.000 0.000 0.241 44 I C 2.305 178.425 176.117 0.006 0.000 1.036 44 I CA 2.013 63.348 61.300 0.058 0.000 1.300 44 I CB -0.383 37.653 38.000 0.060 0.000 1.010 44 I HN 0.324 nan 8.210 nan 0.000 0.406 45 E N -0.195 120.003 120.200 -0.003 0.000 2.113 45 E HA -0.332 4.018 4.350 -0.000 0.000 0.210 45 E C 2.199 178.776 176.600 -0.039 0.000 1.040 45 E CA 2.312 58.698 56.400 -0.023 0.000 0.847 45 E CB -0.482 29.209 29.700 -0.016 0.000 0.755 45 E HN 0.608 nan 8.360 nan 0.000 0.459 46 M N 0.040 119.624 119.600 -0.026 0.000 2.279 46 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 46 M C 2.256 178.519 176.300 -0.062 0.000 1.062 46 M CA 0.783 56.064 55.300 -0.032 0.000 1.099 46 M CB -0.217 32.380 32.600 -0.004 0.000 1.394 46 M HN 0.253 nan 8.290 nan 0.000 0.426 47 C N 0.051 119.304 119.300 -0.078 0.000 2.514 47 C HA -0.033 4.427 4.460 -0.000 0.000 0.271 47 C C 2.304 177.138 174.990 -0.260 0.000 1.399 47 C CA 0.452 59.365 59.018 -0.175 0.000 1.765 47 C CB -0.893 26.747 27.740 -0.166 0.000 1.893 47 C HN 0.548 nan 8.230 nan 0.000 0.531 48 Q N 0.150 119.845 119.800 -0.175 0.000 2.319 48 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 48 Q C -0.021 175.881 176.000 -0.163 0.000 0.896 48 Q CA 0.312 56.006 55.803 -0.182 0.000 0.942 48 Q CB 0.485 29.148 28.738 -0.125 0.000 1.083 48 Q HN 0.428 nan 8.270 nan 0.000 0.510 49 V N 2.898 122.727 119.914 -0.141 0.000 2.407 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.278 49 V C -0.536 175.478 176.094 -0.133 0.000 1.037 49 V CA -1.023 61.204 62.300 -0.122 0.000 0.900 49 V CB 1.127 32.900 31.823 -0.084 0.000 0.983 49 V HN 0.240 nan 8.190 nan 0.000 0.459 50 D N 2.775 123.086 120.400 -0.149 0.000 2.343 50 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 50 D C 0.372 176.672 176.300 0.000 0.000 1.187 50 D CA -0.295 53.633 54.000 -0.121 0.000 0.875 50 D CB 0.733 41.407 40.800 -0.210 0.000 1.136 50 D HN 0.615 nan 8.370 nan 0.000 0.469 51 T N -0.213 114.343 114.554 0.003 0.000 2.902 51 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 51 T C 0.426 175.124 174.700 -0.003 0.000 1.009 51 T CA -1.148 60.949 62.100 -0.004 0.000 1.051 51 T CB 0.960 69.800 68.868 -0.047 0.000 0.999 51 T HN 0.308 nan 8.240 nan 0.000 0.474 52 L N 1.849 122.979 121.223 -0.155 0.000 2.417 52 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 52 L C 0.013 176.661 176.870 -0.370 0.000 1.158 52 L CA -0.734 53.859 54.840 -0.411 0.000 0.819 52 L CB 0.538 42.191 42.059 -0.677 0.000 1.112 52 L HN 0.567 nan 8.230 nan 0.000 0.458 53 I N 3.947 124.349 120.570 -0.279 0.000 2.339 53 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 53 I C -2.204 174.000 176.117 0.144 0.000 0.994 53 I CA -2.245 59.032 61.300 -0.038 0.000 1.191 53 I CB 1.522 39.576 38.000 0.090 0.000 1.343 53 I HN 0.285 nan 8.210 nan 0.000 0.458 54 P HA -0.003 nan 4.420 nan 0.000 0.271 54 P C 0.274 177.685 177.300 0.185 0.000 1.233 54 P CA 0.307 63.655 63.100 0.413 0.000 0.764 54 P CB 1.529 33.388 31.700 0.265 0.000 0.825 55 V N 2.877 122.857 119.914 0.109 0.000 3.294 55 V HA 0.202 4.322 4.120 -0.000 0.000 0.255 55 V C 0.825 176.932 176.094 0.022 0.000 1.528 55 V CA 0.476 62.815 62.300 0.065 0.000 1.086 55 V CB -0.409 31.432 31.823 0.029 0.000 0.906 55 V HN 0.339 nan 8.190 nan 0.000 0.433 56 N N 2.287 120.984 118.700 -0.005 0.000 2.906 56 N HA 0.060 4.800 4.740 -0.000 0.000 0.282 56 N C 0.848 176.346 175.510 -0.020 0.000 1.293 56 N CA 0.168 53.204 53.050 -0.023 0.000 1.059 56 N CB -0.772 37.693 38.487 -0.037 0.000 1.388 56 N HN 0.576 nan 8.380 nan 0.000 0.533 57 N N 0.559 119.261 118.700 0.003 0.000 2.801 57 N HA -0.082 4.658 4.740 -0.000 0.000 0.202 57 N C -0.852 174.661 175.510 0.004 0.000 1.584 57 N CA 0.061 53.118 53.050 0.011 0.000 0.950 57 N CB 0.192 38.707 38.487 0.046 0.000 1.206 57 N HN 0.067 nan 8.380 nan 0.000 0.466 58 V N 0.360 120.269 119.914 -0.009 0.000 2.417 58 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 58 V C 1.463 177.546 176.094 -0.018 0.000 1.024 58 V CA -0.475 61.820 62.300 -0.009 0.000 0.861 58 V CB 0.992 32.813 31.823 -0.004 0.000 0.985 58 V HN 0.386 nan 8.190 nan 0.000 0.436 59 G N 4.536 113.328 108.800 -0.012 0.000 2.787 59 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.374 59 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.374 59 G C 1.365 176.252 174.900 -0.021 0.000 1.003 59 G CA 1.449 46.541 45.100 -0.014 0.000 0.833 59 G HN 0.924 nan 8.290 nan 0.000 0.824 60 N N 1.646 120.334 118.700 -0.021 0.000 2.289 60 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 60 N C 1.993 177.481 175.510 -0.036 0.000 1.016 60 N CA 1.931 54.966 53.050 -0.025 0.000 0.872 60 N CB -0.559 37.916 38.487 -0.020 0.000 0.973 60 N HN 0.763 nan 8.380 nan 0.000 0.433 61 N N 0.053 118.729 118.700 -0.040 0.000 2.069 61 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 61 N C 1.849 177.308 175.510 -0.085 0.000 1.031 61 N CA 1.641 54.657 53.050 -0.057 0.000 0.852 61 N CB 0.069 38.525 38.487 -0.051 0.000 1.018 61 N HN -0.009 nan 8.380 nan 0.000 0.423 62 V N 0.583 120.451 119.914 -0.078 0.000 2.236 62 V HA -0.301 3.819 4.120 -0.000 0.000 0.255 62 V C 2.191 178.223 176.094 -0.103 0.000 1.068 62 V CA 2.248 64.494 62.300 -0.090 0.000 1.044 62 V CB -1.208 30.582 31.823 -0.054 0.000 0.653 62 V HN 0.544 nan 8.190 nan 0.000 0.448 63 G N -0.720 108.036 108.800 -0.073 0.000 2.776 63 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 63 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 63 G C 0.851 175.701 174.900 -0.084 0.000 1.145 63 G CA 0.237 45.295 45.100 -0.070 0.000 0.791 63 G HN 0.495 nan 8.290 nan 0.000 0.530 64 N N -0.855 117.784 118.700 -0.102 0.000 2.645 64 N HA 0.236 4.976 4.740 -0.000 0.000 0.308 64 N C 1.721 177.135 175.510 -0.161 0.000 1.335 64 N CA 0.373 53.363 53.050 -0.101 0.000 0.909 64 N CB 1.354 39.795 38.487 -0.077 0.000 1.109 64 N HN -0.020 nan 8.380 nan 0.000 0.555 65 V N -0.636 119.199 119.914 -0.133 0.000 2.581 65 V HA -0.001 4.119 4.120 -0.000 0.000 0.240 65 V C 1.970 177.960 176.094 -0.173 0.000 1.054 65 V CA 1.678 63.886 62.300 -0.153 0.000 1.076 65 V CB -0.795 31.021 31.823 -0.012 0.000 0.748 65 V HN 0.686 nan 8.190 nan 0.000 0.474 66 S N 1.906 117.552 115.700 -0.090 0.000 2.441 66 S HA -0.451 4.019 4.470 -0.000 0.000 0.249 66 S C 1.972 176.522 174.600 -0.084 0.000 1.097 66 S CA 2.576 60.741 58.200 -0.058 0.000 1.080 66 S CB -1.307 61.861 63.200 -0.053 0.000 0.914 66 S HN 0.760 nan 8.310 nan 0.000 0.464 67 M N -0.337 119.148 119.600 -0.191 0.000 2.693 67 M HA -0.184 4.296 4.480 -0.000 0.000 0.252 67 M C 0.563 176.740 176.300 -0.204 0.000 1.068 67 M CA 1.608 56.756 55.300 -0.253 0.000 1.042 67 M CB -0.279 32.073 32.600 -0.414 0.000 1.363 67 M HN 0.401 nan 8.290 nan 0.000 0.512 68 Y N -0.944 119.325 120.300 -0.052 0.000 2.467 68 Y HA 0.221 4.771 4.550 -0.000 0.000 0.259 68 Y C 1.405 177.249 175.900 -0.093 0.000 1.084 68 Y CA 0.154 58.209 58.100 -0.075 0.000 1.275 68 Y CB -0.236 38.177 38.460 -0.079 0.000 1.208 68 Y HN 0.207 nan 8.280 nan 0.000 0.511 69 T N -1.499 113.107 114.554 0.087 0.000 2.944 69 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 69 T C -0.616 174.071 174.700 -0.022 0.000 1.010 69 T CA -0.671 61.443 62.100 0.023 0.000 1.025 69 T CB 2.287 71.170 68.868 0.025 0.000 1.079 69 T HN -0.248 nan 8.240 nan 0.000 0.516 70 V N 3.003 122.893 119.914 -0.041 0.000 2.509 70 V HA 0.313 4.433 4.120 -0.000 0.000 0.289 70 V C -0.261 175.821 176.094 -0.021 0.000 1.026 70 V CA -0.922 61.324 62.300 -0.091 0.000 0.872 70 V CB 1.399 33.072 31.823 -0.250 0.000 1.017 70 V HN 1.069 nan 8.190 nan 0.000 0.436 71 Q N 4.883 124.685 119.800 0.004 0.000 2.267 71 Q HA 0.678 5.018 4.340 -0.000 0.000 0.255 71 Q C -1.273 174.771 176.000 0.074 0.000 0.923 71 Q CA -0.743 55.088 55.803 0.047 0.000 0.925 71 Q CB 1.579 30.343 28.738 0.043 0.000 1.195 71 Q HN 0.471 nan 8.270 nan 0.000 0.417 72 L N 3.428 124.723 121.223 0.120 0.000 2.265 72 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 72 L C 0.713 177.698 176.870 0.192 0.000 1.058 72 L CA 0.346 55.294 54.840 0.179 0.000 0.809 72 L CB 1.080 43.231 42.059 0.153 0.000 1.179 72 L HN 0.920 nan 8.230 nan 0.000 0.429 73 G N 2.265 111.191 108.800 0.210 0.000 2.641 73 G HA2 0.240 4.200 3.960 -0.000 0.000 0.239 73 G HA3 0.240 4.200 3.960 -0.000 0.000 0.239 73 G C 0.567 175.490 174.900 0.038 0.000 1.402 73 G CA -0.373 44.792 45.100 0.108 0.000 1.046 73 G HN 0.649 nan 8.290 nan 0.000 0.565 74 N N -0.757 117.929 118.700 -0.022 0.000 2.063 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.192 74 N C 0.024 175.430 175.510 -0.174 0.000 1.071 74 N CA 0.978 53.987 53.050 -0.068 0.000 0.858 74 N CB -0.174 38.284 38.487 -0.048 0.000 1.050 74 N HN 0.396 nan 8.380 nan 0.000 0.434 75 Q N -0.560 119.131 119.800 -0.182 0.000 2.336 75 Q HA -0.129 4.211 4.340 -0.000 0.000 0.332 75 Q C 0.566 176.464 176.000 -0.171 0.000 1.265 75 Q CA 0.688 56.344 55.803 -0.244 0.000 0.828 75 Q CB -1.583 26.840 28.738 -0.526 0.000 0.984 75 Q HN 0.643 nan 8.270 nan 0.000 0.317 76 T N -0.863 113.628 114.554 -0.104 0.000 2.708 76 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 76 T C 1.178 175.838 174.700 -0.067 0.000 1.037 76 T CA 1.028 63.086 62.100 -0.070 0.000 1.146 76 T CB -0.242 68.598 68.868 -0.046 0.000 0.865 76 T HN 0.712 nan 8.240 nan 0.000 0.435 77 G N 0.649 109.408 108.800 -0.068 0.000 2.611 77 G HA2 0.518 4.478 3.960 -0.000 0.000 0.273 77 G HA3 0.518 4.478 3.960 -0.000 0.000 0.273 77 G C -0.585 174.270 174.900 -0.074 0.000 1.305 77 G CA -0.703 44.366 45.100 -0.051 0.000 1.010 77 G HN 0.603 nan 8.290 nan 0.000 0.509 78 M N -1.628 117.947 119.600 -0.042 0.000 2.631 78 M HA 0.483 4.963 4.480 -0.000 0.000 0.288 78 M C 0.522 176.832 176.300 0.017 0.000 1.260 78 M CA 0.192 55.471 55.300 -0.035 0.000 0.842 78 M CB 2.141 34.723 32.600 -0.029 0.000 1.743 78 M HN 1.654 nan 8.290 nan 0.000 0.461 79 A N 1.435 124.287 122.820 0.053 0.000 2.816 79 A HA -0.225 4.095 4.320 -0.000 0.000 0.270 79 A C -0.043 177.674 177.584 0.222 0.000 1.413 79 A CA 1.578 53.681 52.037 0.110 0.000 0.866 79 A CB -2.268 16.755 19.000 0.037 0.000 1.032 79 A HN 0.849 nan 8.150 nan 0.000 0.642 80 Q N -0.093 119.829 119.800 0.203 0.000 2.443 80 Q HA 0.558 4.898 4.340 -0.000 0.000 0.232 80 Q C 0.302 176.569 176.000 0.446 0.000 1.026 80 Q CA 0.741 56.699 55.803 0.258 0.000 0.924 80 Q CB 0.433 29.222 28.738 0.084 0.000 1.256 80 Q HN 0.555 nan 8.270 nan 0.000 0.519 81 K N 0.553 121.088 120.400 0.225 0.000 2.118 81 K HA 0.351 4.671 4.320 -0.000 0.000 0.267 81 K C -0.371 176.128 176.600 -0.168 0.000 0.991 81 K CA -0.516 55.621 56.287 -0.250 0.000 0.916 81 K CB 0.892 32.838 32.500 -0.924 0.000 1.041 81 K HN 0.473 nan 8.250 nan 0.000 0.455 82 V N 3.338 123.071 119.914 -0.301 0.000 2.686 82 V HA 0.243 4.363 4.120 -0.000 0.000 0.213 82 V C 0.241 176.323 176.094 -0.020 0.000 1.163 82 V CA 0.809 63.061 62.300 -0.079 0.000 1.208 82 V CB -0.477 31.323 31.823 -0.039 0.000 0.840 82 V HN 0.850 nan 8.190 nan 0.000 0.505 83 F N -0.727 119.036 119.950 -0.311 0.000 2.790 83 F HA 0.857 5.383 4.527 -0.000 0.000 0.337 83 F C -0.473 175.180 175.800 -0.244 0.000 1.163 83 F CA -0.944 56.920 58.000 -0.227 0.000 0.997 83 F CB 1.227 40.154 39.000 -0.121 0.000 1.437 83 F HN 0.195 nan 8.300 nan 0.000 0.512 84 S N 0.469 116.012 115.700 -0.261 0.000 2.565 84 S HA 0.854 5.324 4.470 -0.000 0.000 0.269 84 S C -1.313 173.344 174.600 0.095 0.000 1.153 84 S CA -0.293 57.746 58.200 -0.269 0.000 0.835 84 S CB 1.627 64.702 63.200 -0.209 0.000 1.122 84 S HN 1.559 nan 8.310 nan 0.000 0.462 85 I N -1.025 119.617 120.570 0.120 0.000 3.093 85 I HA 0.720 4.890 4.170 -0.000 0.000 0.308 85 I C -1.533 174.688 176.117 0.175 0.000 1.303 85 I CA -1.315 60.101 61.300 0.193 0.000 0.975 85 I CB 2.261 40.414 38.000 0.255 0.000 1.286 85 I HN 0.890 nan 8.210 nan 0.000 0.459 86 K N 2.137 122.619 120.400 0.137 0.000 2.203 86 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 86 K C -0.066 176.560 176.600 0.043 0.000 0.944 86 K CA -0.922 55.366 56.287 0.001 0.000 0.829 86 K CB 2.418 34.787 32.500 -0.217 0.000 1.125 86 K HN 0.465 nan 8.250 nan 0.000 0.430 87 V N 0.350 120.289 119.914 0.041 0.000 2.759 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 87 V C 0.064 176.223 176.094 0.109 0.000 1.080 87 V CA 1.140 63.533 62.300 0.155 0.000 1.101 87 V CB -0.933 31.049 31.823 0.264 0.000 0.698 87 V HN 0.813 nan 8.190 nan 0.000 0.477 88 D N 2.369 122.807 120.400 0.063 0.000 2.551 88 D HA -0.021 4.619 4.640 -0.000 0.000 0.248 88 D C 1.565 177.827 176.300 -0.064 0.000 1.238 88 D CA 0.252 54.277 54.000 0.041 0.000 1.236 88 D CB -0.361 40.484 40.800 0.075 0.000 1.133 88 D HN 0.585 nan 8.370 nan 0.000 0.504 89 I N -1.426 119.005 120.570 -0.232 0.000 3.217 89 I HA -0.259 3.911 4.170 -0.000 0.000 0.294 89 I C 0.054 176.092 176.117 -0.130 0.000 1.260 89 I CA 0.904 62.063 61.300 -0.234 0.000 1.393 89 I CB -1.317 36.393 38.000 -0.483 0.000 1.104 89 I HN -0.019 nan 8.210 nan 0.000 0.543 90 T N -0.735 113.779 114.554 -0.065 0.000 3.393 90 T HA 0.268 4.618 4.350 -0.000 0.000 0.298 90 T C 0.280 174.989 174.700 0.016 0.000 1.004 90 T CA -0.010 62.082 62.100 -0.013 0.000 0.956 90 T CB -0.043 68.832 68.868 0.012 0.000 1.182 90 T HN 0.496 nan 8.240 nan 0.000 0.497 91 S N 1.054 116.768 115.700 0.024 0.000 2.774 91 S HA 0.447 4.917 4.470 -0.000 0.000 0.297 91 S C 0.067 174.704 174.600 0.061 0.000 1.143 91 S CA -0.825 57.402 58.200 0.044 0.000 1.090 91 S CB 0.517 63.744 63.200 0.045 0.000 1.019 91 S HN 0.311 nan 8.310 nan 0.000 0.482 92 T N 3.324 117.912 114.554 0.056 0.000 2.830 92 T HA 0.067 4.417 4.350 -0.000 0.000 0.282 92 T C -1.114 173.635 174.700 0.082 0.000 1.024 92 T CA -0.281 61.858 62.100 0.064 0.000 1.144 92 T CB -0.273 68.625 68.868 0.050 0.000 1.035 92 T HN 0.522 nan 8.240 nan 0.000 0.507 93 P HA -0.020 nan 4.420 nan 0.000 0.220 93 P C 1.731 179.099 177.300 0.113 0.000 1.152 93 P CA 0.464 63.630 63.100 0.111 0.000 0.812 93 P CB 0.177 31.955 31.700 0.129 0.000 0.792 94 L N -0.092 121.204 121.223 0.121 0.000 1.926 94 L HA -0.254 4.086 4.340 -0.000 0.000 0.239 94 L C 2.206 179.111 176.870 0.059 0.000 1.087 94 L CA 1.713 56.612 54.840 0.098 0.000 0.844 94 L CB -1.575 40.542 42.059 0.097 0.000 0.906 94 L HN 0.053 nan 8.230 nan 0.000 0.427 95 A N -0.067 122.775 122.820 0.035 0.000 4.963 95 A HA -0.495 3.825 4.320 -0.000 0.000 0.470 95 A C 1.803 179.409 177.584 0.037 0.000 1.461 95 A CA 3.929 55.983 52.037 0.028 0.000 1.313 95 A CB -2.100 16.918 19.000 0.030 0.000 1.484 95 A HN 0.848 nan 8.150 nan 0.000 0.547 96 T N -1.738 112.844 114.554 0.046 0.000 3.217 96 T HA -0.333 4.017 4.350 -0.000 0.000 0.240 96 T C 1.090 175.823 174.700 0.054 0.000 0.989 96 T CA 2.965 65.100 62.100 0.058 0.000 1.192 96 T CB -2.679 66.237 68.868 0.080 0.000 0.781 96 T HN 2.389 nan 8.240 nan 0.000 0.519 97 T N 0.858 115.436 114.554 0.040 0.000 2.946 97 T HA 0.283 4.633 4.350 -0.000 0.000 0.312 97 T C 1.212 175.915 174.700 0.005 0.000 1.066 97 T CA -0.041 62.064 62.100 0.009 0.000 1.138 97 T CB 0.695 69.551 68.868 -0.020 0.000 1.014 97 T HN 0.189 nan 8.240 nan 0.000 0.544 98 L N 2.599 123.817 121.223 -0.007 0.000 2.103 98 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 98 L C 2.278 179.153 176.870 0.008 0.000 1.080 98 L CA 1.698 56.539 54.840 0.003 0.000 0.764 98 L CB -0.596 41.454 42.059 -0.016 0.000 0.890 98 L HN 0.829 nan 8.230 nan 0.000 0.435 99 I N -1.309 119.241 120.570 -0.033 0.000 2.141 99 I HA -0.191 3.979 4.170 -0.000 0.000 0.236 99 I C 2.418 178.554 176.117 0.033 0.000 1.071 99 I CA 1.484 62.761 61.300 -0.039 0.000 1.345 99 I CB -1.194 36.714 38.000 -0.154 0.000 1.066 99 I HN 0.422 nan 8.210 nan 0.000 0.406 100 G N 0.220 109.023 108.800 0.005 0.000 2.491 100 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 100 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 100 G C 1.451 176.378 174.900 0.045 0.000 1.180 100 G CA 1.139 46.248 45.100 0.016 0.000 0.774 100 G HN 0.333 nan 8.290 nan 0.000 0.562 101 E N 0.207 120.436 120.200 0.049 0.000 2.187 101 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 101 E C 2.319 178.984 176.600 0.109 0.000 1.004 101 E CA 0.940 57.373 56.400 0.055 0.000 0.813 101 E CB -0.261 29.484 29.700 0.074 0.000 0.736 101 E HN 0.594 nan 8.360 nan 0.000 0.468 102 I N -0.742 119.942 120.570 0.189 0.000 2.272 102 I HA -0.154 4.015 4.170 -0.000 0.000 0.235 102 I C 2.242 178.586 176.117 0.379 0.000 1.071 102 I CA 0.815 62.322 61.300 0.344 0.000 1.374 102 I CB -0.435 37.733 38.000 0.279 0.000 1.121 102 I HN 0.161 nan 8.210 nan 0.000 0.420 103 A N 0.125 123.123 122.820 0.297 0.000 2.023 103 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 103 A C 2.129 179.873 177.584 0.267 0.000 1.180 103 A CA 2.410 54.634 52.037 0.312 0.000 0.659 103 A CB -1.036 18.083 19.000 0.198 0.000 0.817 103 A HN 0.484 nan 8.150 nan 0.000 0.466 104 S N -1.957 113.817 115.700 0.125 0.000 2.803 104 S HA 0.079 4.549 4.470 -0.000 0.000 0.226 104 S C 0.562 175.080 174.600 -0.135 0.000 0.962 104 S CA 0.490 58.679 58.200 -0.019 0.000 0.968 104 S CB -0.433 62.699 63.200 -0.114 0.000 0.786 104 S HN 0.655 nan 8.310 nan 0.000 0.527 105 Y N -0.875 119.448 120.300 0.037 0.000 2.471 105 Y HA 0.398 4.948 4.550 -0.000 0.000 0.249 105 Y C -0.186 175.439 175.900 -0.459 0.000 1.116 105 Y CA -0.891 57.101 58.100 -0.180 0.000 1.240 105 Y CB 0.499 38.845 38.460 -0.190 0.000 1.251 105 Y HN 0.176 nan 8.280 nan 0.000 0.527 106 Y N -1.532 118.857 120.300 0.148 0.000 2.570 106 Y HA 0.316 4.866 4.550 -0.000 0.000 0.345 106 Y C 1.319 177.240 175.900 0.036 0.000 1.014 106 Y CA -0.870 57.272 58.100 0.070 0.000 1.063 106 Y CB 1.663 40.175 38.460 0.086 0.000 1.272 106 Y HN -0.264 nan 8.280 nan 0.000 0.477 107 T N -1.196 113.419 114.554 0.101 0.000 3.035 107 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 107 T C -0.277 174.497 174.700 0.123 0.000 1.078 107 T CA 0.792 62.887 62.100 -0.008 0.000 1.132 107 T CB -0.222 68.494 68.868 -0.253 0.000 0.900 107 T HN 0.550 nan 8.240 nan 0.000 0.480 108 H N -0.173 119.020 119.070 0.204 0.000 2.717 108 H HA 0.528 5.084 4.556 -0.000 0.000 0.366 108 H C -0.951 174.583 175.328 0.343 0.000 1.132 108 H CA -1.541 54.648 56.048 0.234 0.000 1.180 108 H CB 1.716 31.490 29.762 0.021 0.000 1.678 108 H HN 0.320 nan 8.280 nan 0.000 0.537 109 W N 1.731 123.225 121.300 0.324 0.000 2.902 109 W HA 0.767 5.426 4.660 -0.000 0.000 0.346 109 W C -1.594 174.837 176.519 -0.146 0.000 1.139 109 W CA -1.063 56.311 57.345 0.048 0.000 1.139 109 W CB 1.955 31.447 29.460 0.052 0.000 1.439 109 W HN 0.653 nan 8.180 nan 0.000 0.558 110 T N 0.062 114.214 114.554 -0.670 0.000 2.831 110 T HA 0.522 4.872 4.350 -0.000 0.000 0.333 110 T C -0.321 173.798 174.700 -0.968 0.000 1.684 110 T CA 0.844 62.058 62.100 -1.476 0.000 1.049 110 T CB 0.556 68.145 68.868 -2.133 0.000 1.518 110 T HN 1.954 nan 8.240 nan 0.000 0.491 111 G N 1.607 109.677 108.800 -1.216 0.000 2.549 111 G HA2 0.111 4.071 3.960 -0.000 0.000 0.404 111 G HA3 0.111 4.071 3.960 -0.000 0.000 0.404 111 G C -0.342 174.660 174.900 0.170 0.000 1.292 111 G CA -0.109 44.710 45.100 -0.468 0.000 0.935 111 G HN 1.075 nan 8.290 nan 0.000 0.512 112 S N -1.064 114.761 115.700 0.208 0.000 2.655 112 S HA 0.817 5.287 4.470 -0.000 0.000 0.265 112 S C 0.208 174.978 174.600 0.284 0.000 1.240 112 S CA -0.018 58.338 58.200 0.262 0.000 0.986 112 S CB 0.847 64.130 63.200 0.139 0.000 0.985 112 S HN 0.791 nan 8.310 nan 0.000 0.562 113 L N 0.673 122.017 121.223 0.200 0.000 2.466 113 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 113 L C -0.564 176.316 176.870 0.016 0.000 0.973 113 L CA -0.687 54.194 54.840 0.068 0.000 0.826 113 L CB 2.090 44.231 42.059 0.136 0.000 1.372 113 L HN 0.462 nan 8.230 nan 0.000 0.409 114 R N 1.204 121.584 120.500 -0.201 0.000 2.360 114 R HA 0.646 4.986 4.340 -0.000 0.000 0.318 114 R C -1.787 174.268 176.300 -0.407 0.000 0.950 114 R CA -0.303 55.678 56.100 -0.198 0.000 0.837 114 R CB 0.840 31.007 30.300 -0.222 0.000 1.165 114 R HN 0.360 nan 8.270 nan 0.000 0.458 115 F N 2.074 121.914 119.950 -0.184 0.000 2.436 115 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 115 F C -0.008 175.434 175.800 -0.596 0.000 1.113 115 F CA -0.406 57.388 58.000 -0.343 0.000 1.022 115 F CB 2.291 41.152 39.000 -0.232 0.000 1.128 115 F HN 0.394 nan 8.300 nan 0.000 0.466 116 S N 3.224 118.614 115.700 -0.516 0.000 2.513 116 S HA 0.801 5.271 4.470 -0.000 0.000 0.299 116 S C -1.241 173.061 174.600 -0.497 0.000 1.087 116 S CA -0.745 57.143 58.200 -0.519 0.000 1.012 116 S CB 1.336 64.288 63.200 -0.412 0.000 1.044 116 S HN 0.303 nan 8.310 nan 0.000 0.485 117 F N 1.402 121.365 119.950 0.022 0.000 2.563 117 F HA 0.699 5.226 4.527 -0.000 0.000 0.316 117 F C -0.124 175.731 175.800 0.093 0.000 1.076 117 F CA -1.077 56.999 58.000 0.127 0.000 0.921 117 F CB 1.876 40.941 39.000 0.109 0.000 1.209 117 F HN 0.492 nan 8.300 nan 0.000 0.462 118 M N 2.744 122.699 119.600 0.591 0.000 2.457 118 M HA 0.538 5.018 4.480 -0.000 0.000 0.300 118 M C -2.041 174.672 176.300 0.687 0.000 1.141 118 M CA -0.651 54.993 55.300 0.574 0.000 0.901 118 M CB 1.775 34.678 32.600 0.506 0.000 1.687 118 M HN 0.522 nan 8.290 nan 0.000 0.449 119 F N 5.076 125.296 119.950 0.450 0.000 2.368 119 F HA 0.369 4.896 4.527 -0.000 0.000 0.362 119 F C -0.064 175.838 175.800 0.169 0.000 1.137 119 F CA -1.142 57.022 58.000 0.274 0.000 1.161 119 F CB 0.493 39.617 39.000 0.207 0.000 1.265 119 F HN 0.677 nan 8.300 nan 0.000 0.530 120 C N 4.779 124.121 119.300 0.070 0.000 2.377 120 C HA 0.299 4.759 4.460 -0.000 0.000 0.341 120 C C 1.844 176.613 174.990 -0.367 0.000 1.304 120 C CA -0.160 58.803 59.018 -0.092 0.000 1.690 120 C CB -1.960 25.784 27.740 0.007 0.000 1.808 120 C HN 0.930 nan 8.230 nan 0.000 0.592 121 G N 1.459 109.667 108.800 -0.986 0.000 2.522 121 G HA2 0.382 4.342 3.960 -0.000 0.000 0.223 121 G HA3 0.382 4.342 3.960 -0.000 0.000 0.223 121 G C 0.223 174.810 174.900 -0.521 0.000 1.565 121 G CA 0.510 44.891 45.100 -1.198 0.000 1.053 121 G HN 0.421 nan 8.290 nan 0.000 0.547 122 T N -1.540 112.786 114.554 -0.380 0.000 2.841 122 T HA 0.572 4.922 4.350 -0.000 0.000 0.276 122 T C 1.309 175.963 174.700 -0.075 0.000 1.003 122 T CA 0.113 62.121 62.100 -0.154 0.000 0.995 122 T CB 1.554 70.377 68.868 -0.076 0.000 1.260 122 T HN 0.589 nan 8.240 nan 0.000 0.581 123 A N 0.546 123.353 122.820 -0.022 0.000 1.862 123 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 123 A C 1.853 179.460 177.584 0.038 0.000 1.220 123 A CA 0.493 52.542 52.037 0.020 0.000 0.616 123 A CB -0.822 18.189 19.000 0.019 0.000 0.878 123 A HN 0.803 nan 8.150 nan 0.000 0.453 124 N N 0.365 119.081 118.700 0.027 0.000 2.519 124 N HA -0.068 4.671 4.740 -0.000 0.000 0.186 124 N C -0.062 175.476 175.510 0.048 0.000 1.062 124 N CA 0.877 53.947 53.050 0.033 0.000 0.910 124 N CB -0.239 38.261 38.487 0.022 0.000 0.958 124 N HN 0.392 nan 8.380 nan 0.000 0.445 125 T N 0.915 115.503 114.554 0.055 0.000 2.860 125 T HA 0.223 4.573 4.350 -0.000 0.000 0.299 125 T C 0.665 175.459 174.700 0.157 0.000 1.045 125 T CA -0.008 62.152 62.100 0.099 0.000 1.071 125 T CB 1.372 70.308 68.868 0.114 0.000 0.985 125 T HN 0.182 nan 8.240 nan 0.000 0.537 126 T N 0.327 114.972 114.554 0.153 0.000 2.894 126 T HA 0.737 5.087 4.350 -0.000 0.000 0.309 126 T C -1.108 173.614 174.700 0.036 0.000 1.208 126 T CA -0.957 61.203 62.100 0.099 0.000 1.016 126 T CB 1.694 70.591 68.868 0.049 0.000 1.192 126 T HN 0.655 nan 8.240 nan 0.000 0.491 127 L N -0.544 120.625 121.223 -0.090 0.000 2.940 127 L HA 0.800 5.140 4.340 -0.000 0.000 0.270 127 L C -2.228 174.476 176.870 -0.277 0.000 1.030 127 L CA -0.670 54.055 54.840 -0.192 0.000 0.928 127 L CB 1.848 43.675 42.059 -0.387 0.000 1.506 127 L HN 0.837 nan 8.230 nan 0.000 0.405 128 K N 2.614 122.870 120.400 -0.241 0.000 2.731 128 K HA 0.585 4.904 4.320 -0.000 0.000 0.257 128 K C -1.682 174.816 176.600 -0.170 0.000 1.032 128 K CA -0.361 55.801 56.287 -0.208 0.000 0.983 128 K CB 1.320 33.781 32.500 -0.064 0.000 1.248 128 K HN 0.529 nan 8.250 nan 0.000 0.484 129 L N 2.882 123.942 121.223 -0.272 0.000 2.375 129 L HA 0.579 4.919 4.340 -0.000 0.000 0.268 129 L C -0.370 176.526 176.870 0.043 0.000 1.058 129 L CA -1.125 53.613 54.840 -0.169 0.000 0.803 129 L CB 1.074 42.977 42.059 -0.260 0.000 1.212 129 L HN 0.423 nan 8.230 nan 0.000 0.451 130 L N 2.718 123.989 121.223 0.081 0.000 2.343 130 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 130 L C -1.276 175.703 176.870 0.182 0.000 0.996 130 L CA -0.620 54.297 54.840 0.130 0.000 0.831 130 L CB 1.143 43.216 42.059 0.023 0.000 1.232 130 L HN 0.348 nan 8.230 nan 0.000 0.413 131 L N 4.423 125.774 121.223 0.214 0.000 2.331 131 L HA 0.874 5.214 4.340 -0.000 0.000 0.275 131 L C 0.008 177.014 176.870 0.227 0.000 1.022 131 L CA -0.559 54.398 54.840 0.194 0.000 0.812 131 L CB 1.338 43.543 42.059 0.245 0.000 1.257 131 L HN 0.731 nan 8.230 nan 0.000 0.435 132 A N 2.245 125.179 122.820 0.190 0.000 2.549 132 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 132 A C -1.997 175.699 177.584 0.186 0.000 1.061 132 A CA -0.487 51.673 52.037 0.205 0.000 0.690 132 A CB 1.476 20.559 19.000 0.138 0.000 1.287 132 A HN 0.562 nan 8.150 nan 0.000 0.402 133 Y N 1.907 122.263 120.300 0.094 0.000 2.369 133 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 133 Y C -0.171 175.777 175.900 0.080 0.000 0.961 133 Y CA -0.407 57.732 58.100 0.065 0.000 1.186 133 Y CB 1.404 39.901 38.460 0.061 0.000 1.139 133 Y HN 0.548 nan 8.280 nan 0.000 0.494 134 T N 8.831 123.102 114.554 -0.472 0.000 2.832 134 T HA 0.318 4.668 4.350 -0.000 0.000 0.313 134 T C -2.714 171.553 174.700 -0.721 0.000 1.035 134 T CA -1.702 60.154 62.100 -0.406 0.000 0.950 134 T CB 0.616 69.420 68.868 -0.107 0.000 0.984 134 T HN 0.461 nan 8.240 nan 0.000 0.486 135 P HA 0.115 nan 4.420 nan 0.000 0.270 135 P C -2.475 174.697 177.300 -0.215 0.000 1.221 135 P CA -1.214 61.560 63.100 -0.543 0.000 0.788 135 P CB -0.467 31.125 31.700 -0.180 0.000 0.904 136 P HA 0.087 nan 4.420 nan 0.000 0.268 136 P C 0.711 177.977 177.300 -0.058 0.000 1.205 136 P CA 0.697 63.761 63.100 -0.061 0.000 0.771 136 P CB 0.321 31.986 31.700 -0.058 0.000 0.858 137 G N 2.470 111.253 108.800 -0.029 0.000 4.172 137 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.204 137 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.204 137 G C 0.070 174.964 174.900 -0.010 0.000 1.256 137 G CA 0.281 45.359 45.100 -0.037 0.000 0.886 137 G HN 0.635 nan 8.290 nan 0.000 0.344 138 I N -1.527 119.050 120.570 0.011 0.000 3.730 138 I HA 0.754 4.923 4.170 -0.000 0.000 0.273 138 I C -1.203 174.949 176.117 0.059 0.000 1.166 138 I CA -1.249 60.061 61.300 0.016 0.000 1.156 138 I CB 1.200 39.189 38.000 -0.018 0.000 1.385 138 I HN -0.088 nan 8.210 nan 0.000 0.486 139 D N 1.629 122.021 120.400 -0.013 0.000 2.225 139 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 139 D C -0.686 175.435 176.300 -0.297 0.000 1.052 139 D CA -0.179 53.758 54.000 -0.106 0.000 0.909 139 D CB 1.464 42.208 40.800 -0.093 0.000 1.186 139 D HN 0.645 nan 8.370 nan 0.000 0.431 140 E N 1.302 121.035 120.200 -0.778 0.000 2.480 140 E HA 0.075 4.425 4.350 -0.000 0.000 0.258 140 E C -2.165 174.236 176.600 -0.332 0.000 0.984 140 E CA -1.144 54.724 56.400 -0.886 0.000 0.930 140 E CB 0.092 28.950 29.700 -1.402 0.000 0.936 140 E HN 0.105 nan 8.360 nan 0.000 0.466 141 P HA -0.091 nan 4.420 nan 0.000 0.267 141 P C 0.194 177.566 177.300 0.120 0.000 1.205 141 P CA -0.118 62.982 63.100 -0.001 0.000 0.765 141 P CB 1.715 33.442 31.700 0.045 0.000 0.828 142 T N 1.048 115.654 114.554 0.086 0.000 2.942 142 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 142 T C 0.809 175.674 174.700 0.275 0.000 1.062 142 T CA 1.488 63.656 62.100 0.112 0.000 1.139 142 T CB -0.159 68.725 68.868 0.027 0.000 0.883 142 T HN 0.585 nan 8.240 nan 0.000 0.468 143 T N -0.535 114.146 114.554 0.212 0.000 2.924 143 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 143 T C 0.825 175.150 174.700 -0.625 0.000 1.045 143 T CA -0.830 61.286 62.100 0.026 0.000 1.015 143 T CB 1.826 70.655 68.868 -0.065 0.000 1.103 143 T HN 0.247 nan 8.240 nan 0.000 0.496 144 R N 2.119 121.906 120.500 -1.189 0.000 2.064 144 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 144 R C 2.259 178.081 176.300 -0.797 0.000 1.144 144 R CA 1.898 57.017 56.100 -1.634 0.000 0.932 144 R CB -0.514 29.033 30.300 -1.256 0.000 0.833 144 R HN 0.757 nan 8.270 nan 0.000 0.429 145 K N 0.503 120.614 120.400 -0.482 0.000 1.998 145 K HA -0.281 4.039 4.320 -0.000 0.000 0.228 145 K C 1.616 178.043 176.600 -0.289 0.000 1.053 145 K CA 2.567 58.670 56.287 -0.308 0.000 0.988 145 K CB -0.592 31.790 32.500 -0.197 0.000 0.735 145 K HN 0.228 nan 8.250 nan 0.000 0.448 146 D N -0.084 120.175 120.400 -0.236 0.000 2.200 146 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 146 D C 1.781 177.970 176.300 -0.185 0.000 1.008 146 D CA 1.914 55.810 54.000 -0.173 0.000 0.872 146 D CB -0.359 40.369 40.800 -0.120 0.000 0.923 146 D HN 0.524 nan 8.370 nan 0.000 0.447 147 A N 0.810 123.467 122.820 -0.271 0.000 1.930 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 147 A C 2.047 179.496 177.584 -0.224 0.000 1.176 147 A CA 1.419 53.334 52.037 -0.204 0.000 0.632 147 A CB -0.448 18.451 19.000 -0.170 0.000 0.819 147 A HN 0.220 nan 8.150 nan 0.000 0.445 148 M N 0.155 119.544 119.600 -0.352 0.000 2.358 148 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 148 M C 1.569 177.763 176.300 -0.176 0.000 1.064 148 M CA 1.519 56.555 55.300 -0.440 0.000 1.093 148 M CB -1.281 30.987 32.600 -0.553 0.000 1.401 148 M HN 0.391 nan 8.290 nan 0.000 0.440 149 L N 0.173 121.327 121.223 -0.116 0.000 2.127 149 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 149 L C 1.656 178.541 176.870 0.025 0.000 1.089 149 L CA 0.914 55.731 54.840 -0.037 0.000 0.757 149 L CB -0.893 41.126 42.059 -0.067 0.000 0.899 149 L HN 0.490 nan 8.230 nan 0.000 0.434 150 G N -1.587 107.235 108.800 0.037 0.000 2.736 150 G HA2 0.218 4.178 3.960 -0.000 0.000 0.229 150 G HA3 0.218 4.178 3.960 -0.000 0.000 0.229 150 G C -0.536 174.469 174.900 0.175 0.000 1.380 150 G CA -0.340 44.799 45.100 0.065 0.000 1.040 150 G HN -0.036 nan 8.290 nan 0.000 0.568 151 T N 1.458 116.106 114.554 0.158 0.000 2.871 151 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 151 T C 0.038 174.894 174.700 0.260 0.000 0.998 151 T CA 0.708 62.923 62.100 0.191 0.000 1.162 151 T CB -0.434 68.608 68.868 0.290 0.000 0.947 151 T HN 0.745 nan 8.240 nan 0.000 0.536 152 H N -0.540 118.589 119.070 0.099 0.000 2.902 152 H HA 0.652 5.208 4.556 -0.000 0.000 0.297 152 H C -2.055 173.330 175.328 0.095 0.000 1.406 152 H CA -1.047 55.060 56.048 0.099 0.000 1.134 152 H CB 0.929 30.726 29.762 0.058 0.000 1.833 152 H HN 0.360 nan 8.280 nan 0.000 0.527 153 V N 1.617 121.692 119.914 0.268 0.000 2.655 153 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 153 V C -0.127 176.142 176.094 0.293 0.000 1.082 153 V CA -0.836 61.579 62.300 0.191 0.000 0.899 153 V CB 1.733 33.649 31.823 0.155 0.000 1.014 153 V HN 0.605 nan 8.190 nan 0.000 0.429 154 V N 4.415 124.492 119.914 0.273 0.000 2.686 154 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 154 V C -0.505 175.765 176.094 0.294 0.000 1.055 154 V CA -0.121 62.328 62.300 0.248 0.000 1.050 154 V CB 1.361 33.296 31.823 0.186 0.000 0.984 154 V HN 0.884 nan 8.190 nan 0.000 0.482 155 W N 5.821 127.159 121.300 0.063 0.000 2.475 155 W HA 0.507 5.167 4.660 -0.000 0.000 0.320 155 W C -0.852 175.677 176.519 0.018 0.000 1.022 155 W CA -1.878 55.498 57.345 0.052 0.000 1.240 155 W CB 1.139 30.633 29.460 0.056 0.000 1.328 155 W HN 0.609 nan 8.180 nan 0.000 0.439 156 D N 4.938 125.602 120.400 0.440 0.000 2.359 156 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 156 D C -0.879 175.533 176.300 0.187 0.000 1.118 156 D CA -0.173 53.924 54.000 0.163 0.000 0.844 156 D CB 1.474 42.356 40.800 0.136 0.000 1.059 156 D HN 0.074 nan 8.370 nan 0.000 0.493 157 V N 3.932 123.747 119.914 -0.164 0.000 2.521 157 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 157 V C 1.127 177.267 176.094 0.078 0.000 1.034 157 V CA 0.847 63.076 62.300 -0.118 0.000 1.045 157 V CB 0.690 32.181 31.823 -0.554 0.000 0.974 157 V HN 0.772 nan 8.190 nan 0.000 0.480 158 G N 3.085 112.002 108.800 0.194 0.000 2.570 158 G HA2 0.267 4.227 3.960 -0.000 0.000 0.310 158 G HA3 0.267 4.227 3.960 -0.000 0.000 0.310 158 G C 0.257 175.261 174.900 0.174 0.000 1.266 158 G CA -0.596 44.598 45.100 0.156 0.000 0.825 158 G HN 0.518 nan 8.290 nan 0.000 0.483 159 L N -0.096 121.204 121.223 0.129 0.000 2.369 159 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 159 L C 2.664 179.608 176.870 0.123 0.000 1.119 159 L CA 2.056 56.963 54.840 0.111 0.000 0.780 159 L CB -0.053 42.056 42.059 0.083 0.000 0.906 159 L HN 0.708 nan 8.230 nan 0.000 0.442 160 Q N -0.587 119.302 119.800 0.149 0.000 1.838 160 Q HA -0.150 4.190 4.340 -0.000 0.000 0.242 160 Q C 1.659 177.773 176.000 0.190 0.000 0.966 160 Q CA 2.379 58.268 55.803 0.143 0.000 0.870 160 Q CB 0.286 29.099 28.738 0.125 0.000 0.911 160 Q HN 0.513 nan 8.270 nan 0.000 0.434 161 S N -4.279 111.595 115.700 0.291 0.000 1.353 161 S HA -0.092 4.378 4.470 -0.000 0.000 0.251 161 S C -0.424 174.396 174.600 0.367 0.000 0.793 161 S CA 0.506 58.934 58.200 0.380 0.000 1.064 161 S CB -1.711 61.645 63.200 0.261 0.000 1.172 161 S HN 0.356 nan 8.310 nan 0.000 0.498 162 T N 2.564 117.203 114.554 0.142 0.000 2.848 162 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 162 T C -1.151 173.371 174.700 -0.297 0.000 0.995 162 T CA -0.185 61.878 62.100 -0.062 0.000 0.970 162 T CB 1.693 70.531 68.868 -0.051 0.000 0.976 162 T HN 0.593 nan 8.240 nan 0.000 0.441 163 I N 1.978 122.132 120.570 -0.693 0.000 2.569 163 I HA 0.679 4.849 4.170 -0.000 0.000 0.296 163 I C -0.575 175.276 176.117 -0.443 0.000 1.028 163 I CA -0.557 60.321 61.300 -0.704 0.000 1.082 163 I CB 2.109 39.412 38.000 -1.162 0.000 1.264 163 I HN 0.571 nan 8.210 nan 0.000 0.429 164 S N 6.783 122.322 115.700 -0.269 0.000 2.552 164 S HA 0.666 5.136 4.470 -0.000 0.000 0.314 164 S C -1.286 173.261 174.600 -0.087 0.000 1.099 164 S CA -0.545 57.532 58.200 -0.205 0.000 1.070 164 S CB 0.723 63.806 63.200 -0.194 0.000 0.998 164 S HN 0.568 nan 8.310 nan 0.000 0.474 165 L N 6.758 127.967 121.223 -0.023 0.000 2.296 165 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 165 L C -0.760 176.179 176.870 0.115 0.000 1.023 165 L CA -0.272 54.629 54.840 0.101 0.000 0.812 165 L CB 1.290 43.501 42.059 0.254 0.000 1.223 165 L HN 0.429 nan 8.230 nan 0.000 0.421 166 V N 5.681 125.644 119.914 0.082 0.000 2.617 166 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 166 V C -0.343 175.791 176.094 0.068 0.000 1.048 166 V CA -0.536 61.809 62.300 0.075 0.000 0.964 166 V CB 2.051 33.892 31.823 0.031 0.000 1.004 166 V HN 0.548 nan 8.190 nan 0.000 0.466 167 V N 7.395 127.342 119.914 0.054 0.000 2.257 167 V HA 0.301 4.421 4.120 -0.000 0.000 0.269 167 V C -2.057 173.967 176.094 -0.116 0.000 1.040 167 V CA -1.624 60.582 62.300 -0.156 0.000 0.813 167 V CB 0.991 32.761 31.823 -0.088 0.000 1.065 167 V HN 0.768 nan 8.190 nan 0.000 0.457 168 P HA -0.085 nan 4.420 nan 0.000 0.271 168 P C -0.403 176.923 177.300 0.044 0.000 1.233 168 P CA -0.123 62.978 63.100 0.001 0.000 0.795 168 P CB 0.806 32.516 31.700 0.016 0.000 0.936 169 W N 2.198 123.466 121.300 -0.054 0.000 2.291 169 W HA 0.447 5.107 4.660 -0.000 0.000 0.312 169 W C -2.104 174.394 176.519 -0.034 0.000 1.061 169 W CA -0.585 56.724 57.345 -0.060 0.000 1.296 169 W CB 0.854 30.253 29.460 -0.101 0.000 1.223 169 W HN -0.033 nan 8.180 nan 0.000 0.421 170 V N 6.082 125.648 119.914 -0.581 0.000 2.444 170 V HA 0.571 4.691 4.120 -0.000 0.000 0.294 170 V C -0.149 175.486 176.094 -0.766 0.000 1.022 170 V CA -0.490 61.527 62.300 -0.472 0.000 0.850 170 V CB 1.034 32.791 31.823 -0.110 0.000 0.992 170 V HN 0.565 nan 8.190 nan 0.000 0.426 171 S N 3.084 118.365 115.700 -0.699 0.000 2.615 171 S HA 0.770 5.239 4.470 -0.000 0.000 0.268 171 S C 0.402 174.854 174.600 -0.247 0.000 1.146 171 S CA 0.430 58.292 58.200 -0.563 0.000 0.818 171 S CB 1.764 64.369 63.200 -0.992 0.000 1.111 171 S HN 1.006 nan 8.310 nan 0.000 0.465 172 A N 1.658 124.414 122.820 -0.106 0.000 1.881 172 A HA 0.398 4.718 4.320 -0.000 0.000 0.210 172 A C 0.901 178.491 177.584 0.009 0.000 1.239 172 A CA 1.002 53.019 52.037 -0.033 0.000 0.629 172 A CB -1.097 17.904 19.000 0.000 0.000 0.906 172 A HN 1.589 nan 8.150 nan 0.000 0.460 173 S N 0.438 116.210 115.700 0.120 0.000 2.443 173 S HA 0.199 4.669 4.470 -0.000 0.000 0.284 173 S C 0.416 175.144 174.600 0.214 0.000 1.206 173 S CA -0.035 58.260 58.200 0.159 0.000 1.074 173 S CB -0.006 63.291 63.200 0.163 0.000 0.963 173 S HN 0.470 nan 8.310 nan 0.000 0.501 174 H N 1.681 120.858 119.070 0.178 0.000 2.478 174 H HA -0.042 4.514 4.556 -0.000 0.000 0.294 174 H C -0.194 175.119 175.328 -0.025 0.000 1.125 174 H CA 1.864 57.987 56.048 0.125 0.000 1.225 174 H CB -0.236 29.568 29.762 0.070 0.000 1.360 174 H HN 0.631 nan 8.280 nan 0.000 0.519 175 F N -0.946 119.076 119.950 0.121 0.000 2.576 175 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 175 F C 0.118 175.904 175.800 -0.024 0.000 1.078 175 F CA -0.956 57.003 58.000 -0.069 0.000 0.921 175 F CB 1.784 40.668 39.000 -0.193 0.000 1.232 175 F HN -0.262 nan 8.300 nan 0.000 0.459 176 R N 1.979 122.569 120.500 0.149 0.000 2.832 176 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 176 R C -1.312 175.117 176.300 0.215 0.000 0.996 176 R CA -1.073 55.076 56.100 0.082 0.000 0.977 176 R CB 2.103 32.328 30.300 -0.124 0.000 1.168 176 R HN 0.584 nan 8.270 nan 0.000 0.482 177 L N 1.228 122.634 121.223 0.306 0.000 2.375 177 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 177 L C 1.497 178.696 176.870 0.548 0.000 1.107 177 L CA 0.069 55.146 54.840 0.396 0.000 0.806 177 L CB 1.692 43.903 42.059 0.253 0.000 1.146 177 L HN 0.893 nan 8.230 nan 0.000 0.447 178 T N -0.195 114.642 114.554 0.471 0.000 3.014 178 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 178 T C 0.735 175.567 174.700 0.221 0.000 1.078 178 T CA 0.302 62.625 62.100 0.372 0.000 1.135 178 T CB 0.042 69.064 68.868 0.257 0.000 0.895 178 T HN 0.552 nan 8.240 nan 0.000 0.480 179 A N 1.880 124.821 122.820 0.201 0.000 2.388 179 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 179 A C 0.009 177.679 177.584 0.143 0.000 1.095 179 A CA -0.550 51.569 52.037 0.137 0.000 0.791 179 A CB -0.249 18.820 19.000 0.114 0.000 1.029 179 A HN 0.542 nan 8.150 nan 0.000 0.489 180 D N 1.539 122.005 120.400 0.109 0.000 2.662 180 D HA 0.026 4.666 4.640 -0.000 0.000 0.233 180 D C 0.014 176.382 176.300 0.113 0.000 1.129 180 D CA 1.262 55.324 54.000 0.104 0.000 0.851 180 D CB 0.140 40.986 40.800 0.077 0.000 1.152 180 D HN 0.542 nan 8.370 nan 0.000 0.507 181 N N 3.685 122.464 118.700 0.132 0.000 2.600 181 N HA 0.001 4.741 4.740 -0.000 0.000 0.272 181 N C 0.094 175.697 175.510 0.156 0.000 1.095 181 N CA -0.605 52.531 53.050 0.142 0.000 0.993 181 N CB 1.059 39.639 38.487 0.156 0.000 1.603 181 N HN 0.317 nan 8.380 nan 0.000 0.526 182 K N 1.780 122.261 120.400 0.136 0.000 2.074 182 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 182 K C 1.494 178.180 176.600 0.144 0.000 1.048 182 K CA 1.760 58.116 56.287 0.115 0.000 0.926 182 K CB -0.150 32.404 32.500 0.092 0.000 0.713 182 K HN 0.511 nan 8.250 nan 0.000 0.444 183 Y N 1.296 121.625 120.300 0.048 0.000 2.062 183 Y HA -0.169 4.381 4.550 -0.000 0.000 0.272 183 Y C 1.749 177.674 175.900 0.042 0.000 1.117 183 Y CA 1.736 59.860 58.100 0.040 0.000 1.095 183 Y CB -0.545 37.940 38.460 0.042 0.000 0.985 183 Y HN -0.107 nan 8.280 nan 0.000 0.479 184 S N 2.021 118.018 115.700 0.496 0.000 2.988 184 S HA -0.017 4.453 4.470 -0.000 0.000 0.237 184 S C 0.439 175.192 174.600 0.254 0.000 0.989 184 S CA 0.097 58.511 58.200 0.358 0.000 1.054 184 S CB -1.102 62.269 63.200 0.285 0.000 0.818 184 S HN 0.259 nan 8.310 nan 0.000 0.526 185 M N 1.601 121.303 119.600 0.168 0.000 2.307 185 M HA 0.087 4.567 4.480 -0.000 0.000 0.346 185 M C 1.362 177.711 176.300 0.082 0.000 1.552 185 M CA -0.025 55.331 55.300 0.094 0.000 1.116 185 M CB 0.182 32.793 32.600 0.017 0.000 1.889 185 M HN 0.313 nan 8.290 nan 0.000 0.460 186 A N 3.504 126.410 122.820 0.143 0.000 2.072 186 A HA 0.428 4.748 4.320 -0.000 0.000 0.216 186 A C 1.139 178.807 177.584 0.140 0.000 1.156 186 A CA 1.087 53.249 52.037 0.208 0.000 0.701 186 A CB -0.205 19.059 19.000 0.440 0.000 0.816 186 A HN 1.042 nan 8.150 nan 0.000 0.458 187 G N -2.504 106.254 108.800 -0.072 0.000 2.409 187 G HA2 0.099 4.059 3.960 -0.000 0.000 0.421 187 G HA3 0.099 4.059 3.960 -0.000 0.000 0.421 187 G C -0.795 173.878 174.900 -0.379 0.000 1.259 187 G CA -0.440 44.533 45.100 -0.210 0.000 1.011 187 G HN 0.516 nan 8.290 nan 0.000 0.497 188 Y N -0.811 119.464 120.300 -0.042 0.000 2.570 188 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 188 Y C 0.647 176.523 175.900 -0.040 0.000 1.014 188 Y CA -0.550 57.535 58.100 -0.025 0.000 1.063 188 Y CB 2.194 40.622 38.460 -0.052 0.000 1.272 188 Y HN 0.866 nan 8.280 nan 0.000 0.477 189 I N 1.025 121.670 120.570 0.125 0.000 2.686 189 I HA 0.879 5.049 4.170 -0.000 0.000 0.295 189 I C -0.989 175.052 176.117 -0.127 0.000 1.114 189 I CA -0.275 61.034 61.300 0.015 0.000 1.038 189 I CB 2.380 40.310 38.000 -0.117 0.000 1.238 189 I HN 0.757 nan 8.210 nan 0.000 0.420 190 T N 3.205 117.647 114.554 -0.187 0.000 2.816 190 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 190 T C -1.322 173.091 174.700 -0.478 0.000 1.230 190 T CA -0.739 61.085 62.100 -0.460 0.000 1.007 190 T CB 1.343 70.098 68.868 -0.189 0.000 1.289 190 T HN 0.950 nan 8.240 nan 0.000 0.508 191 C N 1.888 120.700 119.300 -0.813 0.000 2.609 191 C HA 0.954 5.414 4.460 -0.000 0.000 0.313 191 C C -1.911 172.848 174.990 -0.384 0.000 1.175 191 C CA -0.491 58.291 59.018 -0.393 0.000 1.434 191 C CB -0.148 27.341 27.740 -0.418 0.000 2.005 191 C HN 0.886 nan 8.230 nan 0.000 0.471 192 W N 2.395 123.574 121.300 -0.201 0.000 3.040 192 W HA 0.585 5.245 4.660 -0.000 0.000 0.344 192 W C -1.261 175.141 176.519 -0.195 0.000 1.201 192 W CA -0.846 56.411 57.345 -0.146 0.000 1.119 192 W CB 0.052 29.477 29.460 -0.059 0.000 1.478 192 W HN 0.559 nan 8.180 nan 0.000 0.586 193 Y N 1.332 121.756 120.300 0.206 0.000 2.304 193 Y HA 0.223 4.773 4.550 -0.000 0.000 0.328 193 Y C 1.450 177.383 175.900 0.055 0.000 1.123 193 Y CA -0.250 57.891 58.100 0.069 0.000 1.218 193 Y CB 1.218 39.696 38.460 0.029 0.000 1.207 193 Y HN 0.447 nan 8.280 nan 0.000 0.495 194 Q N 1.114 120.999 119.800 0.141 0.000 2.178 194 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 194 Q C 1.165 177.208 176.000 0.072 0.000 0.960 194 Q CA 1.699 57.544 55.803 0.071 0.000 0.843 194 Q CB 0.212 28.972 28.738 0.036 0.000 0.927 194 Q HN 0.914 nan 8.270 nan 0.000 0.487 195 T N -2.478 112.122 114.554 0.076 0.000 2.090 195 T HA 0.435 4.785 4.350 -0.000 0.000 0.179 195 T C 0.401 175.149 174.700 0.080 0.000 0.687 195 T CA -0.242 61.890 62.100 0.054 0.000 1.523 195 T CB 0.077 68.960 68.868 0.025 0.000 3.135 195 T HN 0.261 nan 8.240 nan 0.000 0.403 196 N N -1.453 117.286 118.700 0.064 0.000 3.506 196 N HA 0.552 5.292 4.740 -0.000 0.000 0.331 196 N C -2.361 173.196 175.510 0.078 0.000 1.631 196 N CA -0.732 52.354 53.050 0.061 0.000 0.786 196 N CB 1.498 39.975 38.487 -0.016 0.000 2.023 196 N HN 0.372 nan 8.380 nan 0.000 0.621 197 L N 2.363 123.625 121.223 0.066 0.000 2.353 197 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 197 L C -1.636 175.268 176.870 0.056 0.000 1.003 197 L CA -0.573 54.319 54.840 0.085 0.000 0.862 197 L CB 0.675 42.822 42.059 0.145 0.000 1.221 197 L HN 0.220 nan 8.230 nan 0.000 0.430 198 V N 5.224 125.169 119.914 0.051 0.000 2.483 198 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 198 V C -0.302 175.820 176.094 0.046 0.000 1.035 198 V CA -0.614 61.708 62.300 0.036 0.000 0.896 198 V CB 1.898 33.736 31.823 0.025 0.000 0.986 198 V HN 0.557 nan 8.190 nan 0.000 0.447 199 V N 2.770 122.704 119.914 0.034 0.000 2.808 199 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 199 V C -2.622 173.485 176.094 0.021 0.000 1.099 199 V CA -1.741 60.579 62.300 0.033 0.000 0.920 199 V CB 1.925 33.768 31.823 0.034 0.000 1.014 199 V HN 0.748 nan 8.190 nan 0.000 0.425 200 P HA 0.458 nan 4.420 nan 0.000 0.279 200 P C -2.877 174.429 177.300 0.011 0.000 1.252 200 P CA -1.922 61.187 63.100 0.015 0.000 0.811 200 P CB 0.278 31.988 31.700 0.016 0.000 1.035 201 P HA -0.154 nan 4.420 nan 0.000 0.255 201 P C 0.007 177.310 177.300 0.004 0.000 1.123 201 P CA 1.519 64.623 63.100 0.006 0.000 0.766 201 P CB -0.733 30.970 31.700 0.005 0.000 0.705 202 S N 0.472 116.173 115.700 0.003 0.000 3.858 202 S HA -0.111 4.358 4.470 -0.000 0.000 0.356 202 S C 0.182 174.782 174.600 -0.000 0.000 1.013 202 S CA 1.103 59.303 58.200 0.001 0.000 1.083 202 S CB -2.159 61.042 63.200 0.001 0.000 0.883 202 S HN 0.612 nan 8.310 nan 0.000 0.475 203 T N 1.394 115.948 114.554 0.000 0.000 2.909 203 T HA 0.639 4.989 4.350 -0.000 0.000 0.299 203 T C -2.722 171.976 174.700 -0.002 0.000 1.073 203 T CA -1.459 60.639 62.100 -0.003 0.000 0.999 203 T CB 1.955 70.825 68.868 0.002 0.000 1.098 203 T HN -0.033 nan 8.240 nan 0.000 0.477 204 P HA 0.235 nan 4.420 nan 0.000 0.271 204 P C 0.237 177.540 177.300 0.005 0.000 1.233 204 P CA -0.361 62.736 63.100 -0.005 0.000 0.789 204 P CB 0.522 32.214 31.700 -0.013 0.000 0.951 205 Q N -0.864 118.943 119.800 0.011 0.000 2.194 205 Q HA 0.141 4.481 4.340 -0.000 0.000 0.214 205 Q C 0.117 176.141 176.000 0.039 0.000 0.838 205 Q CA 0.170 55.987 55.803 0.024 0.000 0.972 205 Q CB 0.277 29.023 28.738 0.015 0.000 1.131 205 Q HN 0.588 nan 8.270 nan 0.000 0.498 206 T N -1.975 112.600 114.554 0.035 0.000 2.907 206 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 206 T C -0.717 174.005 174.700 0.038 0.000 1.043 206 T CA -0.606 61.524 62.100 0.051 0.000 1.003 206 T CB 2.473 71.363 68.868 0.037 0.000 1.084 206 T HN 0.161 nan 8.240 nan 0.000 0.483 207 A N 1.631 124.489 122.820 0.063 0.000 2.601 207 A HA 0.710 5.029 4.320 -0.000 0.000 0.291 207 A C -1.890 175.747 177.584 0.089 0.000 1.075 207 A CA -0.990 51.055 52.037 0.014 0.000 0.671 207 A CB 1.159 20.099 19.000 -0.100 0.000 1.277 207 A HN 0.805 nan 8.150 nan 0.000 0.417 208 D N 0.491 120.914 120.400 0.037 0.000 2.326 208 D HA 0.678 5.317 4.640 -0.000 0.000 0.248 208 D C -0.035 176.388 176.300 0.205 0.000 1.001 208 D CA -0.143 53.915 54.000 0.097 0.000 0.961 208 D CB 1.511 42.336 40.800 0.042 0.000 1.183 208 D HN 0.744 nan 8.370 nan 0.000 0.502 209 M N 0.645 120.364 119.600 0.199 0.000 2.327 209 M HA 0.533 5.013 4.480 -0.000 0.000 0.298 209 M C -2.004 174.390 176.300 0.156 0.000 1.065 209 M CA -0.892 54.584 55.300 0.292 0.000 0.916 209 M CB 1.515 34.297 32.600 0.303 0.000 1.630 209 M HN 0.102 nan 8.290 nan 0.000 0.442 210 L N 4.084 125.403 121.223 0.160 0.000 2.343 210 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 210 L C -0.760 176.101 176.870 -0.016 0.000 1.056 210 L CA -0.028 54.782 54.840 -0.049 0.000 0.804 210 L CB 1.723 43.665 42.059 -0.194 0.000 1.203 210 L HN 1.019 nan 8.230 nan 0.000 0.440 211 C N 1.342 120.558 119.300 -0.139 0.000 2.707 211 C HA 0.881 5.341 4.460 -0.000 0.000 0.313 211 C C -0.729 174.189 174.990 -0.120 0.000 1.209 211 C CA -1.211 57.890 59.018 0.137 0.000 1.635 211 C CB 1.022 29.140 27.740 0.630 0.000 2.206 211 C HN 0.504 nan 8.230 nan 0.000 0.485 212 F N -0.042 119.858 119.950 -0.085 0.000 2.650 212 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 212 F C -0.437 175.201 175.800 -0.270 0.000 1.091 212 F CA -1.859 56.046 58.000 -0.158 0.000 0.962 212 F CB 1.054 39.951 39.000 -0.172 0.000 1.363 212 F HN 0.519 nan 8.300 nan 0.000 0.482 213 V N 1.437 121.289 119.914 -0.104 0.000 2.610 213 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 213 V C -1.004 174.888 176.094 -0.337 0.000 1.067 213 V CA -0.316 61.724 62.300 -0.434 0.000 0.894 213 V CB 1.699 33.092 31.823 -0.717 0.000 1.015 213 V HN 1.095 nan 8.190 nan 0.000 0.432 214 S N 5.525 121.001 115.700 -0.373 0.000 2.677 214 S HA 0.979 5.449 4.470 -0.000 0.000 0.304 214 S C 0.075 174.437 174.600 -0.396 0.000 1.108 214 S CA -0.149 57.855 58.200 -0.328 0.000 0.944 214 S CB 2.073 65.113 63.200 -0.265 0.000 1.127 214 S HN 1.471 nan 8.310 nan 0.000 0.511 215 A N -0.283 122.285 122.820 -0.421 0.000 2.257 215 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 215 A C -0.083 177.349 177.584 -0.254 0.000 1.201 215 A CA -0.635 51.103 52.037 -0.497 0.000 0.863 215 A CB -0.044 18.459 19.000 -0.827 0.000 1.256 215 A HN 0.962 nan 8.150 nan 0.000 0.506 216 C N -1.723 117.498 119.300 -0.132 0.000 2.779 216 C HA 0.512 4.972 4.460 -0.000 0.000 0.314 216 C C 1.295 176.294 174.990 0.014 0.000 1.231 216 C CA -0.645 58.351 59.018 -0.037 0.000 1.652 216 C CB 1.733 29.481 27.740 0.012 0.000 2.198 216 C HN 0.950 nan 8.230 nan 0.000 0.483 217 K N 0.765 121.166 120.400 0.002 0.000 2.574 217 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 217 K C 0.978 177.591 176.600 0.021 0.000 1.035 217 K CA 1.048 57.342 56.287 0.012 0.000 0.982 217 K CB -0.074 32.421 32.500 -0.008 0.000 0.795 217 K HN 0.539 nan 8.250 nan 0.000 0.491 218 D N 0.724 121.142 120.400 0.031 0.000 2.084 218 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 218 D C 0.074 176.352 176.300 -0.038 0.000 0.985 218 D CA 0.260 54.252 54.000 -0.013 0.000 0.826 218 D CB -0.083 40.732 40.800 0.024 0.000 0.978 218 D HN 0.174 nan 8.370 nan 0.000 0.456 219 F N 0.680 120.558 119.950 -0.119 0.000 2.585 219 F HA -0.090 4.437 4.527 -0.000 0.000 0.358 219 F C 0.530 176.267 175.800 -0.106 0.000 1.068 219 F CA 0.553 58.498 58.000 -0.093 0.000 1.301 219 F CB 0.286 39.267 39.000 -0.032 0.000 0.964 219 F HN 0.121 nan 8.300 nan 0.000 0.608 220 C N 6.049 124.923 119.300 -0.711 0.000 3.038 220 C HA 0.531 4.991 4.460 -0.000 0.000 0.371 220 C C -1.802 172.854 174.990 -0.556 0.000 1.115 220 C CA -1.130 57.611 59.018 -0.461 0.000 1.091 220 C CB -0.368 27.228 27.740 -0.240 0.000 1.426 220 C HN 0.809 nan 8.230 nan 0.000 0.542 221 L N 4.273 125.275 121.223 -0.368 0.000 2.283 221 L HA 0.991 5.331 4.340 -0.000 0.000 0.259 221 L C 0.090 176.791 176.870 -0.282 0.000 1.027 221 L CA -0.107 54.552 54.840 -0.302 0.000 0.828 221 L CB 1.935 43.668 42.059 -0.544 0.000 1.380 221 L HN 0.968 nan 8.230 nan 0.000 0.425 222 R N 1.385 121.760 120.500 -0.208 0.000 2.774 222 R HA 0.602 4.942 4.340 -0.000 0.000 0.279 222 R C -1.213 175.155 176.300 0.113 0.000 1.022 222 R CA -0.964 55.106 56.100 -0.051 0.000 0.855 222 R CB 0.758 30.992 30.300 -0.110 0.000 1.279 222 R HN 0.493 nan 8.270 nan 0.000 0.485 223 M N 0.952 120.600 119.600 0.079 0.000 3.883 223 M HA -0.123 4.357 4.480 -0.000 0.000 0.160 223 M C -1.143 175.198 176.300 0.068 0.000 1.501 223 M CA 0.844 56.119 55.300 -0.042 0.000 1.045 223 M CB -0.549 31.841 32.600 -0.350 0.000 1.332 223 M HN 0.953 nan 8.290 nan 0.000 0.350 224 A N 4.174 127.021 122.820 0.044 0.000 2.462 224 A HA 0.712 5.032 4.320 -0.000 0.000 0.243 224 A C 0.206 177.684 177.584 -0.177 0.000 1.076 224 A CA 0.691 52.555 52.037 -0.289 0.000 0.773 224 A CB 0.401 19.186 19.000 -0.359 0.000 1.010 224 A HN 0.948 nan 8.150 nan 0.000 0.493 225 R N 0.816 121.201 120.500 -0.191 0.000 2.734 225 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 225 R C -1.822 174.459 176.300 -0.032 0.000 1.021 225 R CA -0.813 55.235 56.100 -0.087 0.000 0.893 225 R CB 0.242 30.504 30.300 -0.063 0.000 1.244 225 R HN 0.386 nan 8.270 nan 0.000 0.464 226 D N 0.450 120.846 120.400 -0.007 0.000 2.345 226 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 226 D C -0.189 176.062 176.300 -0.081 0.000 1.108 226 D CA 0.270 54.288 54.000 0.029 0.000 0.894 226 D CB 1.315 42.130 40.800 0.026 0.000 1.203 226 D HN 0.543 nan 8.370 nan 0.000 0.430 227 T N 0.752 115.150 114.554 -0.260 0.000 2.795 227 T HA -0.038 4.312 4.350 -0.000 0.000 0.314 227 T C 0.780 175.377 174.700 -0.171 0.000 1.069 227 T CA -0.202 61.655 62.100 -0.405 0.000 1.071 227 T CB 0.612 68.987 68.868 -0.821 0.000 0.988 227 T HN 0.210 nan 8.240 nan 0.000 0.543 228 D N 0.867 121.178 120.400 -0.148 0.000 2.290 228 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 228 D C 1.640 177.918 176.300 -0.038 0.000 0.967 228 D CA 0.638 54.597 54.000 -0.067 0.000 0.893 228 D CB -0.106 40.665 40.800 -0.049 0.000 1.037 228 D HN 0.323 nan 8.370 nan 0.000 0.477 229 L N 0.430 121.624 121.223 -0.048 0.000 2.821 229 L HA 0.080 4.420 4.340 -0.000 0.000 0.254 229 L C -0.244 176.668 176.870 0.071 0.000 1.151 229 L CA 0.806 55.644 54.840 -0.004 0.000 0.937 229 L CB -1.306 40.741 42.059 -0.019 0.000 1.141 229 L HN 0.126 nan 8.230 nan 0.000 0.425 230 H N 0.355 119.388 119.070 -0.062 0.000 3.298 230 H HA 0.355 4.911 4.556 -0.000 0.000 0.328 230 H C -0.891 174.421 175.328 -0.026 0.000 1.278 230 H CA -0.848 55.179 56.048 -0.036 0.000 1.609 230 H CB 0.637 30.382 29.762 -0.030 0.000 2.082 230 H HN -0.007 nan 8.280 nan 0.000 0.465 231 I N 2.557 123.000 120.570 -0.212 0.000 2.312 231 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 231 I C -0.162 175.809 176.117 -0.243 0.000 1.008 231 I CA -0.917 60.297 61.300 -0.143 0.000 1.226 231 I CB 1.124 39.076 38.000 -0.081 0.000 1.371 231 I HN 0.646 nan 8.210 nan 0.000 0.468 232 Q N 4.324 124.057 119.800 -0.111 0.000 2.681 232 Q HA 0.293 4.633 4.340 -0.000 0.000 0.222 232 Q C -0.602 175.372 176.000 -0.043 0.000 1.258 232 Q CA 0.283 56.038 55.803 -0.079 0.000 1.014 232 Q CB 0.099 28.865 28.738 0.047 0.000 1.384 232 Q HN 0.698 nan 8.270 nan 0.000 0.570 233 S N 2.440 118.098 115.700 -0.070 0.000 3.729 233 S HA 0.519 4.989 4.470 -0.000 0.000 0.235 233 S C 0.090 174.672 174.600 -0.030 0.000 1.367 233 S CA -0.050 58.126 58.200 -0.040 0.000 0.907 233 S CB 0.125 63.300 63.200 -0.041 0.000 1.471 233 S HN 0.739 nan 8.310 nan 0.000 0.476 234 G N 2.692 111.483 108.800 -0.016 0.000 3.247 234 G HA2 0.577 4.537 3.960 -0.000 0.000 0.163 234 G HA3 0.577 4.537 3.960 -0.000 0.000 0.163 234 G C -2.077 172.823 174.900 0.000 0.000 1.206 234 G CA -0.725 44.373 45.100 -0.004 0.000 0.918 234 G HN 0.440 nan 8.290 nan 0.000 0.625 235 P HA 0.167 nan 4.420 nan 0.000 0.278 235 P C -0.634 176.673 177.300 0.013 0.000 1.270 235 P CA -0.176 62.932 63.100 0.012 0.000 0.800 235 P CB 0.732 32.439 31.700 0.012 0.000 1.142 236 I N -0.943 119.638 120.570 0.018 0.000 2.331 236 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 236 I C 0.611 176.737 176.117 0.015 0.000 0.998 236 I CA -0.414 60.898 61.300 0.021 0.000 1.267 236 I CB 0.979 38.997 38.000 0.029 0.000 1.386 236 I HN 0.212 nan 8.210 nan 0.000 0.476 237 E N 4.957 125.166 120.200 0.013 0.000 4.416 237 E HA 0.410 4.760 4.350 -0.000 0.000 0.416 237 E C -0.678 175.928 176.600 0.010 0.000 1.099 237 E CA -0.121 56.285 56.400 0.010 0.000 2.560 237 E CB 0.482 30.187 29.700 0.009 0.000 1.873 237 E HN 0.683 nan 8.360 nan 0.000 0.726 238 Q N 0.000 119.805 119.800 0.008 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481