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 3emb_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTRS 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.115 176.094 0.035 0.000 1.182 6 V CA 0.000 62.321 62.300 0.035 0.000 1.235 6 V CB 0.000 31.849 31.823 0.044 0.000 1.184 7 T N 0.232 114.813 114.554 0.044 0.000 2.813 7 T HA 0.444 4.823 4.350 0.048 0.000 0.297 7 T C 1.102 175.817 174.700 0.024 0.000 1.036 7 T CA 0.089 62.214 62.100 0.043 0.000 1.044 7 T CB 1.110 70.017 68.868 0.066 0.000 0.993 7 T HN 0.272 nan 8.240 nan 0.000 0.535 8 L N 1.669 122.910 121.223 0.029 0.000 2.083 8 L HA 0.059 4.428 4.340 0.048 0.000 0.209 8 L C 2.976 179.858 176.870 0.019 0.000 1.083 8 L CA 1.626 56.485 54.840 0.031 0.000 0.752 8 L CB -0.992 41.093 42.059 0.044 0.000 0.899 8 L HN 1.013 nan 8.230 nan 0.000 0.433 9 G N -0.744 108.022 108.800 -0.055 0.000 2.443 9 G HA2 -0.201 3.788 3.960 0.048 0.000 0.219 9 G HA3 -0.201 3.788 3.960 0.048 0.000 0.219 9 G C 1.426 175.982 174.900 -0.573 0.000 1.131 9 G CA 0.397 45.303 45.100 -0.323 0.000 0.775 9 G HN 0.402 nan 8.290 nan 0.000 0.547 10 E N -0.158 119.858 120.200 -0.307 0.000 2.107 10 E HA -0.035 4.344 4.350 0.048 0.000 0.191 10 E C 2.690 179.250 176.600 -0.066 0.000 0.982 10 E CA 0.598 56.914 56.400 -0.141 0.000 0.809 10 E CB 0.004 29.710 29.700 0.010 0.000 0.756 10 E HN 0.282 nan 8.360 nan 0.000 0.459 11 V N 0.595 120.493 119.914 -0.025 0.000 2.343 11 V HA -0.237 3.912 4.120 0.048 0.000 0.247 11 V C 1.935 178.025 176.094 -0.007 0.000 1.051 11 V CA 1.881 64.176 62.300 -0.009 0.000 1.036 11 V CB -0.571 31.260 31.823 0.013 0.000 0.654 11 V HN 0.500 nan 8.190 nan 0.000 0.451 12 W N 1.749 122.965 121.300 -0.140 0.000 2.358 12 W HA -0.249 4.440 4.660 0.049 0.000 0.303 12 W C 2.459 178.925 176.519 -0.088 0.000 1.208 12 W CA 2.191 59.468 57.345 -0.112 0.000 1.274 12 W CB -0.166 29.235 29.460 -0.097 0.000 1.138 12 W HN 0.078 nan 8.180 nan 0.000 0.515 13 K N 0.892 121.035 120.400 -0.428 0.000 2.057 13 K HA -0.162 4.187 4.320 0.048 0.000 0.206 13 K C 2.337 178.705 176.600 -0.386 0.000 1.050 13 K CA 1.941 57.843 56.287 -0.641 0.000 0.935 13 K CB -0.629 31.748 32.500 -0.205 0.000 0.715 13 K HN 0.226 nan 8.250 nan 0.000 0.439 14 R N 0.232 120.599 120.500 -0.221 0.000 2.066 14 R HA -0.118 4.251 4.340 0.048 0.000 0.232 14 R C 2.193 178.388 176.300 -0.175 0.000 1.131 14 R CA 1.815 57.826 56.100 -0.149 0.000 0.955 14 R CB -0.161 30.088 30.300 -0.084 0.000 0.851 14 R HN 0.312 nan 8.270 nan 0.000 0.432 15 Q N 0.293 119.972 119.800 -0.203 0.000 2.084 15 Q HA -0.175 4.194 4.340 0.048 0.000 0.202 15 Q C 2.228 178.081 176.000 -0.246 0.000 0.978 15 Q CA 1.463 57.148 55.803 -0.197 0.000 0.844 15 Q CB -0.179 28.452 28.738 -0.179 0.000 0.898 15 Q HN 0.289 nan 8.270 nan 0.000 0.426 16 L N 1.260 122.255 121.223 -0.380 0.000 2.013 16 L HA -0.242 4.127 4.340 0.048 0.000 0.212 16 L C 1.378 178.156 176.870 -0.154 0.000 1.073 16 L CA 1.955 56.606 54.840 -0.316 0.000 0.753 16 L CB -0.455 41.265 42.059 -0.565 0.000 0.890 16 L HN 0.174 nan 8.230 nan 0.000 0.432 17 N N -1.541 117.045 118.700 -0.190 0.000 2.453 17 N HA -0.109 4.660 4.740 0.048 0.000 0.183 17 N C 1.603 177.048 175.510 -0.110 0.000 1.041 17 N CA 1.007 53.973 53.050 -0.140 0.000 0.900 17 N CB -0.103 38.307 38.487 -0.128 0.000 0.961 17 N HN 0.447 nan 8.380 nan 0.000 0.443 18 M N 0.310 119.848 119.600 -0.103 0.000 2.501 18 M HA 0.106 4.615 4.480 0.048 0.000 0.261 18 M C 0.115 176.380 176.300 -0.058 0.000 1.129 18 M CA 0.125 55.378 55.300 -0.078 0.000 1.126 18 M CB 0.335 32.888 32.600 -0.079 0.000 1.359 18 M HN 0.035 nan 8.290 nan 0.000 0.471 19 L N 1.119 122.313 121.223 -0.048 0.000 2.573 19 L HA -0.013 4.356 4.340 0.048 0.000 0.290 19 L C 1.015 177.896 176.870 0.019 0.000 1.247 19 L CA -0.302 54.537 54.840 -0.001 0.000 0.876 19 L CB -0.351 41.748 42.059 0.067 0.000 1.123 19 L HN 0.171 nan 8.230 nan 0.000 0.505 20 G N 1.352 110.169 108.800 0.028 0.000 2.606 20 G HA2 0.094 4.083 3.960 0.048 0.000 0.252 20 G HA3 0.094 4.083 3.960 0.048 0.000 0.252 20 G C 0.721 175.668 174.900 0.078 0.000 1.206 20 G CA -0.435 44.683 45.100 0.030 0.000 0.861 20 G HN 0.731 nan 8.290 nan 0.000 0.561 21 K N 0.029 120.462 120.400 0.056 0.000 2.034 21 K HA -0.196 4.153 4.320 0.048 0.000 0.214 21 K C 2.466 179.158 176.600 0.153 0.000 1.051 21 K CA 2.042 58.383 56.287 0.090 0.000 0.931 21 K CB -0.376 32.151 32.500 0.045 0.000 0.715 21 K HN 0.442 nan 8.250 nan 0.000 0.446 22 Q N 0.581 120.440 119.800 0.099 0.000 2.079 22 Q HA -0.041 4.328 4.340 0.048 0.000 0.200 22 Q C 1.961 178.018 176.000 0.095 0.000 0.974 22 Q CA 1.782 57.637 55.803 0.087 0.000 0.840 22 Q CB -0.080 28.689 28.738 0.052 0.000 0.898 22 Q HN 0.475 nan 8.270 nan 0.000 0.430 23 E N -0.678 119.578 120.200 0.093 0.000 2.070 23 E HA -0.231 4.148 4.350 0.048 0.000 0.197 23 E C 1.704 178.394 176.600 0.150 0.000 1.004 23 E CA 1.256 57.711 56.400 0.092 0.000 0.805 23 E CB -0.328 29.410 29.700 0.063 0.000 0.744 23 E HN 0.319 nan 8.360 nan 0.000 0.451 24 F N 2.295 122.282 119.950 0.061 0.000 2.069 24 F HA -0.239 4.317 4.527 0.049 0.000 0.298 24 F C 2.227 178.094 175.800 0.112 0.000 1.113 24 F CA 1.609 59.671 58.000 0.103 0.000 1.214 24 F CB -0.011 39.022 39.000 0.055 0.000 0.978 24 F HN -0.106 nan 8.300 nan 0.000 0.474 25 E N 0.324 120.565 120.200 0.069 0.000 2.077 25 E HA -0.224 4.155 4.350 0.048 0.000 0.193 25 E C 2.380 178.923 176.600 -0.096 0.000 0.989 25 E CA 1.294 57.667 56.400 -0.045 0.000 0.800 25 E CB -0.497 29.250 29.700 0.078 0.000 0.746 25 E HN 0.430 nan 8.360 nan 0.000 0.452 26 R N -0.247 120.241 120.500 -0.020 0.000 2.066 26 R HA -0.124 4.245 4.340 0.048 0.000 0.232 26 R C 2.362 178.653 176.300 -0.015 0.000 1.131 26 R CA 1.342 57.437 56.100 -0.008 0.000 0.955 26 R CB -0.479 29.840 30.300 0.030 0.000 0.851 26 R HN 0.256 nan 8.270 nan 0.000 0.432 27 Y N 2.007 122.228 120.300 -0.132 0.000 2.181 27 Y HA -0.280 4.300 4.550 0.050 0.000 0.288 27 Y C 2.078 177.870 175.900 -0.180 0.000 1.146 27 Y CA 1.926 59.948 58.100 -0.131 0.000 1.164 27 Y CB 0.000 38.400 38.460 -0.101 0.000 0.982 27 Y HN 0.007 nan 8.280 nan 0.000 0.515 28 K N 0.343 120.431 120.400 -0.521 0.000 2.209 28 K HA -0.122 4.227 4.320 0.048 0.000 0.204 28 K C 1.403 177.761 176.600 -0.403 0.000 1.048 28 K CA 1.865 57.790 56.287 -0.603 0.000 0.940 28 K CB -0.633 31.468 32.500 -0.664 0.000 0.729 28 K HN 0.376 nan 8.250 nan 0.000 0.451 29 V N -1.746 117.996 119.914 -0.286 0.000 3.621 29 V HA 0.188 4.337 4.120 0.048 0.000 0.285 29 V C 0.261 176.251 176.094 -0.173 0.000 1.346 29 V CA -0.540 61.646 62.300 -0.191 0.000 1.104 29 V CB 0.227 31.977 31.823 -0.122 0.000 0.913 29 V HN 0.114 nan 8.190 nan 0.000 0.432 30 S N 2.659 118.240 115.700 -0.199 0.000 2.506 30 S HA 0.148 4.647 4.470 0.048 0.000 0.291 30 S C 0.604 175.124 174.600 -0.134 0.000 1.230 30 S CA 0.679 58.802 58.200 -0.127 0.000 1.107 30 S CB -0.250 62.912 63.200 -0.064 0.000 0.942 30 S HN 0.772 nan 8.310 nan 0.000 0.502 31 D N 0.081 120.417 120.400 -0.106 0.000 3.059 31 D HA -0.204 4.465 4.640 0.048 0.000 0.213 31 D C 0.414 176.620 176.300 -0.157 0.000 1.144 31 D CA 1.199 55.132 54.000 -0.110 0.000 0.975 31 D CB -1.764 38.984 40.800 -0.086 0.000 1.125 31 D HN 0.763 nan 8.370 nan 0.000 0.412 32 I N -1.221 119.240 120.570 -0.182 0.000 3.004 32 I HA 0.297 4.496 4.170 0.048 0.000 0.287 32 I C 0.934 176.897 176.117 -0.256 0.000 1.144 32 I CA -0.235 60.927 61.300 -0.230 0.000 1.353 32 I CB 0.879 38.754 38.000 -0.210 0.000 1.417 32 I HN -0.014 nan 8.210 nan 0.000 0.602 33 T N 1.296 115.604 114.554 -0.411 0.000 2.928 33 T HA 0.551 4.930 4.350 0.048 0.000 0.284 33 T C -0.517 173.981 174.700 -0.337 0.000 1.008 33 T CA -0.689 61.095 62.100 -0.528 0.000 1.057 33 T CB 1.803 70.066 68.868 -1.009 0.000 1.018 33 T HN 0.880 nan 8.240 nan 0.000 0.493 34 E N 1.008 121.190 120.200 -0.029 0.000 2.352 34 E HA 0.497 4.876 4.350 0.048 0.000 0.280 34 E C -1.072 175.702 176.600 0.290 0.000 0.930 34 E CA -1.090 55.438 56.400 0.213 0.000 0.765 34 E CB 2.340 32.081 29.700 0.069 0.000 1.219 34 E HN 0.759 nan 8.360 nan 0.000 0.434 35 V N 0.661 120.724 119.914 0.249 0.000 2.644 35 V HA 0.432 4.581 4.120 0.048 0.000 0.295 35 V C -0.006 176.128 176.094 0.066 0.000 1.053 35 V CA -0.751 61.617 62.300 0.114 0.000 0.987 35 V CB 1.499 33.296 31.823 -0.044 0.000 1.006 35 V HN 0.706 nan 8.190 nan 0.000 0.472 36 D N 3.212 123.650 120.400 0.063 0.000 2.336 36 D HA 0.236 4.905 4.640 0.048 0.000 0.249 36 D C 0.817 177.151 176.300 0.056 0.000 1.213 36 D CA -0.275 53.765 54.000 0.067 0.000 0.870 36 D CB 0.909 41.763 40.800 0.091 0.000 1.076 36 D HN 0.507 nan 8.370 nan 0.000 0.483 37 R N 2.709 123.236 120.500 0.046 0.000 2.334 37 R HA 0.072 4.441 4.340 0.048 0.000 0.220 37 R C 1.237 177.580 176.300 0.071 0.000 0.917 37 R CA 0.067 56.192 56.100 0.042 0.000 1.073 37 R CB -0.104 30.213 30.300 0.027 0.000 1.056 37 R HN 0.465 nan 8.270 nan 0.000 0.506 38 T N 1.127 115.728 114.554 0.079 0.000 2.674 38 T HA -0.142 4.237 4.350 0.048 0.000 0.265 38 T C 1.991 176.743 174.700 0.086 0.000 1.039 38 T CA 1.691 63.832 62.100 0.068 0.000 1.150 38 T CB -0.083 68.818 68.868 0.055 0.000 0.864 38 T HN 0.319 nan 8.240 nan 0.000 0.427 39 A N 1.651 124.561 122.820 0.149 0.000 1.883 39 A HA 0.046 4.395 4.320 0.048 0.000 0.217 39 A C 2.668 180.422 177.584 0.284 0.000 1.186 39 A CA 2.125 54.287 52.037 0.208 0.000 0.624 39 A CB -1.264 17.941 19.000 0.341 0.000 0.822 39 A HN 0.525 nan 8.150 nan 0.000 0.444 40 A N -0.354 122.632 122.820 0.277 0.000 1.877 40 A HA -0.178 4.172 4.320 0.048 0.000 0.216 40 A C 2.250 179.937 177.584 0.172 0.000 1.186 40 A CA 1.631 53.813 52.037 0.240 0.000 0.620 40 A CB -0.511 18.570 19.000 0.136 0.000 0.822 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 R N -0.839 119.727 120.500 0.110 0.000 2.083 41 R HA -0.118 4.251 4.340 0.048 0.000 0.237 41 R C 2.508 178.840 176.300 0.053 0.000 1.137 41 R CA 1.657 57.801 56.100 0.073 0.000 0.951 41 R CB -0.330 30.001 30.300 0.051 0.000 0.851 41 R HN 0.482 nan 8.270 nan 0.000 0.434 42 R N -0.541 119.971 120.500 0.020 0.000 2.083 42 R HA -0.176 4.193 4.340 0.048 0.000 0.237 42 R C 2.062 178.314 176.300 -0.080 0.000 1.137 42 R CA 1.749 57.808 56.100 -0.069 0.000 0.951 42 R CB -0.325 29.875 30.300 -0.166 0.000 0.851 42 R HN 0.262 nan 8.270 nan 0.000 0.434 43 Y N 0.510 120.829 120.300 0.031 0.000 2.263 43 Y HA -0.115 4.467 4.550 0.053 0.000 0.292 43 Y C 2.122 178.028 175.900 0.010 0.000 1.130 43 Y CA 1.030 59.142 58.100 0.020 0.000 1.179 43 Y CB -0.253 38.224 38.460 0.029 0.000 0.998 43 Y HN -0.007 nan 8.280 nan 0.000 0.532 44 L N -0.043 121.281 121.223 0.169 0.000 2.046 44 L HA -0.248 4.121 4.340 0.048 0.000 0.208 44 L C 2.510 179.416 176.870 0.059 0.000 1.077 44 L CA 1.536 56.431 54.840 0.091 0.000 0.747 44 L CB -0.471 41.631 42.059 0.072 0.000 0.896 44 L HN 0.118 nan 8.230 nan 0.000 0.432 45 K N 0.496 120.926 120.400 0.050 0.000 2.152 45 K HA -0.204 4.145 4.320 0.048 0.000 0.206 45 K C 1.460 178.075 176.600 0.024 0.000 1.048 45 K CA 1.499 57.804 56.287 0.031 0.000 0.933 45 K CB 0.070 32.580 32.500 0.016 0.000 0.721 45 K HN 0.397 nan 8.250 nan 0.000 0.447 46 E N -0.952 119.267 120.200 0.031 0.000 2.465 46 E HA 0.053 4.432 4.350 0.048 0.000 0.191 46 E C 0.427 177.050 176.600 0.039 0.000 1.053 46 E CA 0.301 56.720 56.400 0.030 0.000 0.869 46 E CB 0.480 30.198 29.700 0.030 0.000 0.977 46 E HN 0.558 nan 8.360 nan 0.000 0.483 47 G N 2.554 111.377 108.800 0.037 0.000 2.176 47 G HA2 -0.286 3.703 3.960 0.048 0.000 0.252 47 G HA3 -0.286 3.703 3.960 0.048 0.000 0.252 47 G C 0.168 175.080 174.900 0.019 0.000 1.024 47 G CA -0.233 44.878 45.100 0.018 0.000 0.755 47 G HN 0.077 nan 8.290 nan 0.000 0.507 48 R N 1.093 121.629 120.500 0.059 0.000 3.266 48 R HA 0.228 4.597 4.340 0.048 0.000 0.224 48 R C 1.818 178.100 176.300 -0.031 0.000 1.525 48 R CA 0.634 56.758 56.100 0.040 0.000 1.364 48 R CB -0.344 30.045 30.300 0.148 0.000 1.276 48 R HN 0.550 nan 8.270 nan 0.000 0.660 49 T N -2.871 111.643 114.554 -0.067 0.000 3.072 49 T HA -0.113 4.266 4.350 0.048 0.000 0.266 49 T C 1.142 175.741 174.700 -0.167 0.000 1.127 49 T CA 0.867 62.897 62.100 -0.117 0.000 1.107 49 T CB 0.040 68.832 68.868 -0.127 0.000 0.910 49 T HN 0.426 nan 8.240 nan 0.000 0.513 50 D N 2.044 122.354 120.400 -0.149 0.000 2.317 50 D HA -0.034 4.635 4.640 0.048 0.000 0.211 50 D C 1.060 177.265 176.300 -0.158 0.000 0.966 50 D CA 0.259 54.166 54.000 -0.155 0.000 0.876 50 D CB -0.451 40.279 40.800 -0.118 0.000 0.927 50 D HN 0.533 nan 8.370 nan 0.000 0.519 51 V N -1.739 118.054 119.914 -0.201 0.000 2.743 51 V HA 0.664 4.813 4.120 0.048 0.000 0.301 51 V C 0.998 176.989 176.094 -0.171 0.000 1.057 51 V CA -0.410 61.728 62.300 -0.270 0.000 1.006 51 V CB 1.440 32.910 31.823 -0.589 0.000 1.024 51 V HN 0.013 nan 8.190 nan 0.000 0.473 52 G N 3.951 112.681 108.800 -0.117 0.000 3.316 52 G HA2 0.499 4.488 3.960 0.048 0.000 0.255 52 G HA3 0.499 4.488 3.960 0.048 0.000 0.255 52 G C -0.132 174.839 174.900 0.119 0.000 0.880 52 G CA -0.082 45.017 45.100 -0.002 0.000 1.956 52 G HN 1.028 nan 8.290 nan 0.000 0.634 53 I N -2.773 117.835 120.570 0.063 0.000 2.957 53 I HA 0.730 4.929 4.170 0.048 0.000 0.310 53 I C -0.054 176.084 176.117 0.036 0.000 1.063 53 I CA -1.106 60.264 61.300 0.116 0.000 1.033 53 I CB 2.139 40.219 38.000 0.133 0.000 1.230 53 I HN -0.126 nan 8.210 nan 0.000 0.447 54 S N 1.224 116.934 115.700 0.017 0.000 2.578 54 S HA 0.308 4.807 4.470 0.048 0.000 0.283 54 S C 1.054 175.680 174.600 0.043 0.000 1.195 54 S CA -0.609 57.615 58.200 0.040 0.000 1.050 54 S CB 1.849 65.065 63.200 0.025 0.000 1.012 54 S HN 0.679 nan 8.310 nan 0.000 0.511 55 V N 0.133 120.092 119.914 0.076 0.000 3.041 55 V HA 0.167 4.316 4.120 0.048 0.000 0.260 55 V C 0.632 176.759 176.094 0.056 0.000 1.105 55 V CA 0.772 63.111 62.300 0.065 0.000 1.125 55 V CB -1.038 30.837 31.823 0.088 0.000 0.730 55 V HN 0.758 nan 8.190 nan 0.000 0.479 56 S N -1.185 114.552 115.700 0.060 0.000 2.579 56 S HA 0.511 5.010 4.470 0.048 0.000 0.272 56 S C 0.411 175.024 174.600 0.021 0.000 1.141 56 S CA -0.409 57.815 58.200 0.041 0.000 0.843 56 S CB 2.136 65.358 63.200 0.037 0.000 1.122 56 S HN 0.194 nan 8.310 nan 0.000 0.468 57 R N 0.816 121.321 120.500 0.008 0.000 2.159 57 R HA -0.038 4.331 4.340 0.048 0.000 0.237 57 R C 2.073 178.365 176.300 -0.014 0.000 1.131 57 R CA 1.855 57.947 56.100 -0.015 0.000 0.982 57 R CB -1.144 29.160 30.300 0.006 0.000 0.868 57 R HN 0.901 nan 8.270 nan 0.000 0.453 58 G N -0.139 108.685 108.800 0.039 0.000 2.462 58 G HA2 -0.279 3.710 3.960 0.048 0.000 0.220 58 G HA3 -0.279 3.710 3.960 0.048 0.000 0.220 58 G C 1.428 176.482 174.900 0.257 0.000 1.121 58 G CA 0.689 45.863 45.100 0.124 0.000 0.758 58 G HN 0.457 nan 8.290 nan 0.000 0.559 59 A N 0.967 123.876 122.820 0.149 0.000 2.076 59 A HA 0.257 4.606 4.320 0.048 0.000 0.220 59 A C 2.719 180.162 177.584 -0.235 0.000 1.160 59 A CA 2.015 54.076 52.037 0.040 0.000 0.653 59 A CB -0.496 18.537 19.000 0.055 0.000 0.801 59 A HN 0.730 nan 8.150 nan 0.000 0.455 60 A N -0.100 122.541 122.820 -0.297 0.000 1.969 60 A HA -0.099 4.250 4.320 0.048 0.000 0.218 60 A C 2.078 179.311 177.584 -0.585 0.000 1.169 60 A CA 1.529 53.201 52.037 -0.608 0.000 0.635 60 A CB -0.293 18.113 19.000 -0.990 0.000 0.810 60 A HN 0.562 nan 8.150 nan 0.000 0.445 61 K N -0.585 119.627 120.400 -0.312 0.000 2.025 61 K HA 0.022 4.371 4.320 0.048 0.000 0.207 61 K C 1.875 178.286 176.600 -0.315 0.000 1.049 61 K CA 1.365 57.550 56.287 -0.171 0.000 0.933 61 K CB -0.302 32.192 32.500 -0.010 0.000 0.714 61 K HN 0.532 nan 8.250 nan 0.000 0.438 62 I N 1.291 121.497 120.570 -0.607 0.000 2.439 62 I HA -0.236 3.963 4.170 0.048 0.000 0.251 62 I C 2.699 178.362 176.117 -0.757 0.000 1.139 62 I CA 0.811 61.549 61.300 -0.938 0.000 1.438 62 I CB 0.021 37.077 38.000 -1.573 0.000 1.085 62 I HN 0.114 nan 8.210 nan 0.000 0.427 63 R N 0.062 120.067 120.500 -0.825 0.000 2.073 63 R HA -0.277 4.092 4.340 0.048 0.000 0.234 63 R C 2.262 178.497 176.300 -0.109 0.000 1.134 63 R CA 2.295 58.057 56.100 -0.563 0.000 0.952 63 R CB -0.664 29.412 30.300 -0.373 0.000 0.850 63 R HN 0.526 nan 8.270 nan 0.000 0.433 64 W N 1.270 122.449 121.300 -0.202 0.000 2.355 64 W HA -0.175 4.512 4.660 0.046 0.000 0.309 64 W C 1.739 178.257 176.519 -0.001 0.000 1.206 64 W CA 1.577 58.908 57.345 -0.023 0.000 1.284 64 W CB -0.384 29.135 29.460 0.098 0.000 1.145 64 W HN 0.062 nan 8.180 nan 0.000 0.502 65 L N -0.412 120.879 121.223 0.112 0.000 2.013 65 L HA -0.318 4.051 4.340 0.048 0.000 0.212 65 L C 2.599 179.443 176.870 -0.043 0.000 1.073 65 L CA 2.061 56.899 54.840 -0.002 0.000 0.753 65 L CB -1.371 40.627 42.059 -0.103 0.000 0.890 65 L HN 0.128 nan 8.230 nan 0.000 0.432 66 H N 0.262 119.235 119.070 -0.161 0.000 2.276 66 H HA -0.154 4.419 4.556 0.029 0.000 0.301 66 H C 2.147 177.410 175.328 -0.109 0.000 1.073 66 H CA 1.953 57.943 56.048 -0.096 0.000 1.311 66 H CB 0.018 29.795 29.762 0.024 0.000 1.379 66 H HN 0.260 nan 8.280 nan 0.000 0.494 67 E N -0.329 119.751 120.200 -0.199 0.000 2.204 67 E HA -0.118 4.261 4.350 0.048 0.000 0.195 67 E C 1.489 177.898 176.600 -0.317 0.000 0.990 67 E CA 0.549 56.792 56.400 -0.261 0.000 0.821 67 E CB 0.219 29.852 29.700 -0.112 0.000 0.750 67 E HN 0.314 nan 8.360 nan 0.000 0.477 68 R N -0.475 119.779 120.500 -0.410 0.000 2.388 68 R HA 0.104 4.473 4.340 0.048 0.000 0.247 68 R C 1.000 176.970 176.300 -0.550 0.000 0.931 68 R CA 0.614 56.416 56.100 -0.497 0.000 1.082 68 R CB 0.609 30.432 30.300 -0.795 0.000 1.135 68 R HN 0.290 nan 8.270 nan 0.000 0.525 69 G N 0.573 109.112 108.800 -0.435 0.000 2.159 69 G HA2 -0.346 3.643 3.960 0.048 0.000 0.256 69 G HA3 -0.346 3.643 3.960 0.048 0.000 0.256 69 G C 0.568 175.202 174.900 -0.443 0.000 0.977 69 G CA 0.284 45.130 45.100 -0.422 0.000 0.652 69 G HN 0.426 nan 8.290 nan 0.000 0.531 70 Y N -1.184 118.982 120.300 -0.223 0.000 2.457 70 Y HA 0.487 5.064 4.550 0.045 0.000 0.292 70 Y C 1.289 177.095 175.900 -0.156 0.000 1.125 70 Y CA 1.042 59.044 58.100 -0.163 0.000 1.254 70 Y CB 0.430 38.806 38.460 -0.139 0.000 1.012 70 Y HN 0.384 nan 8.280 nan 0.000 0.555 71 L N -0.041 121.168 121.223 -0.023 0.000 2.505 71 L HA 0.431 4.800 4.340 0.048 0.000 0.266 71 L C -1.068 175.815 176.870 0.022 0.000 0.954 71 L CA -1.022 53.792 54.840 -0.043 0.000 0.852 71 L CB 1.447 43.473 42.059 -0.054 0.000 1.282 71 L HN -0.149 nan 8.230 nan 0.000 0.403 72 R N 5.182 125.678 120.500 -0.008 0.000 2.404 72 R HA 0.697 5.067 4.340 0.048 0.000 0.291 72 R C -1.003 175.320 176.300 0.038 0.000 1.025 72 R CA -0.518 55.611 56.100 0.049 0.000 0.991 72 R CB 1.246 31.545 30.300 -0.003 0.000 1.053 72 R HN 0.589 nan 8.270 nan 0.000 0.479 73 I N 1.439 122.038 120.570 0.049 0.000 2.410 73 I HA 0.313 4.512 4.170 0.048 0.000 0.286 73 I C -0.421 175.676 176.117 -0.033 0.000 1.009 73 I CA -0.350 60.926 61.300 -0.039 0.000 1.111 73 I CB 2.232 40.134 38.000 -0.163 0.000 1.262 73 I HN 0.467 nan 8.210 nan 0.000 0.443 74 T N 3.559 118.100 114.554 -0.020 0.000 3.097 74 T HA 0.609 4.988 4.350 0.048 0.000 0.332 74 T C 0.171 174.867 174.700 -0.006 0.000 1.269 74 T CA 0.429 62.522 62.100 -0.011 0.000 1.076 74 T CB 1.893 70.762 68.868 0.001 0.000 1.209 74 T HN 1.099 nan 8.240 nan 0.000 0.474 75 G N 3.540 112.333 108.800 -0.012 0.000 2.550 75 G HA2 -0.217 3.772 3.960 0.048 0.000 0.277 75 G HA3 -0.217 3.772 3.960 0.048 0.000 0.277 75 G C -0.325 174.570 174.900 -0.008 0.000 1.190 75 G CA 0.224 45.320 45.100 -0.007 0.000 0.971 75 G HN 1.003 nan 8.290 nan 0.000 0.559 76 R N 0.225 120.730 120.500 0.009 0.000 2.216 76 R HA 0.541 4.910 4.340 0.048 0.000 0.332 76 R C -0.627 175.693 176.300 0.032 0.000 1.056 76 R CA -0.472 55.636 56.100 0.014 0.000 0.901 76 R CB 1.216 31.533 30.300 0.028 0.000 1.039 76 R HN 0.500 nan 8.270 nan 0.000 0.456 77 V N 5.116 125.039 119.914 0.015 0.000 2.394 77 V HA 0.247 4.396 4.120 0.048 0.000 0.282 77 V C 0.313 176.435 176.094 0.047 0.000 1.031 77 V CA -0.919 61.401 62.300 0.033 0.000 0.881 77 V CB 1.637 33.466 31.823 0.009 0.000 0.982 77 V HN 0.597 nan 8.190 nan 0.000 0.451 78 L N 4.029 125.306 121.223 0.091 0.000 2.275 78 L HA 0.485 4.854 4.340 0.048 0.000 0.288 78 L C -0.304 176.613 176.870 0.079 0.000 1.046 78 L CA 0.056 54.958 54.840 0.103 0.000 0.805 78 L CB 1.444 43.599 42.059 0.161 0.000 1.193 78 L HN 0.674 nan 8.230 nan 0.000 0.426 79 D N 4.628 125.065 120.400 0.061 0.000 2.477 79 D HA 0.297 4.966 4.640 0.048 0.000 0.239 79 D C -0.398 175.923 176.300 0.034 0.000 1.102 79 D CA -0.271 53.780 54.000 0.085 0.000 0.901 79 D CB 0.474 41.338 40.800 0.106 0.000 1.026 79 D HN 0.289 nan 8.370 nan 0.000 0.515 80 L N 2.581 123.784 121.223 -0.034 0.000 2.290 80 L HA 0.466 4.835 4.340 0.048 0.000 0.284 80 L C 1.411 178.210 176.870 -0.119 0.000 1.078 80 L CA -0.639 54.121 54.840 -0.133 0.000 0.815 80 L CB 1.275 43.139 42.059 -0.324 0.000 1.162 80 L HN 0.659 nan 8.230 nan 0.000 0.435 81 G N 2.124 110.855 108.800 -0.116 0.000 2.298 81 G HA2 -0.278 3.711 3.960 0.048 0.000 0.287 81 G HA3 -0.278 3.711 3.960 0.048 0.000 0.287 81 G C 0.834 175.651 174.900 -0.139 0.000 1.075 81 G CA 0.158 45.177 45.100 -0.135 0.000 0.960 81 G HN 1.003 nan 8.290 nan 0.000 0.502 82 C N -1.032 118.228 119.300 -0.068 0.000 2.437 82 C HA 0.453 4.942 4.460 0.048 0.000 0.283 82 C C 2.751 177.686 174.990 -0.092 0.000 1.424 82 C CA 0.672 59.664 59.018 -0.045 0.000 1.782 82 C CB -1.288 26.514 27.740 0.103 0.000 1.833 82 C HN 2.452 nan 8.230 nan 0.000 0.532 83 G N 1.489 110.224 108.800 -0.109 0.000 2.651 83 G HA2 -0.379 3.610 3.960 0.048 0.000 0.315 83 G HA3 -0.379 3.610 3.960 0.048 0.000 0.315 83 G C 1.017 175.828 174.900 -0.148 0.000 1.258 83 G CA 0.897 45.927 45.100 -0.116 0.000 1.002 83 G HN 0.570 nan 8.290 nan 0.000 0.551 84 R N 1.489 121.921 120.500 -0.114 0.000 2.152 84 R HA 0.239 4.608 4.340 0.048 0.000 0.232 84 R C 2.088 178.314 176.300 -0.124 0.000 1.117 84 R CA 1.489 57.517 56.100 -0.119 0.000 0.981 84 R CB -0.301 29.976 30.300 -0.038 0.000 0.870 84 R HN 1.995 nan 8.270 nan 0.000 0.451 85 G N -1.245 107.537 108.800 -0.029 0.000 2.143 85 G HA2 -0.172 3.817 3.960 0.048 0.000 0.175 85 G HA3 -0.172 3.817 3.960 0.048 0.000 0.175 85 G C 0.706 175.794 174.900 0.313 0.000 1.004 85 G CA -0.093 45.099 45.100 0.152 0.000 0.671 85 G HN 0.441 nan 8.290 nan 0.000 0.512 86 G N -0.198 108.746 108.800 0.241 0.000 2.442 86 G HA2 -0.085 3.904 3.960 0.048 0.000 0.219 86 G HA3 -0.085 3.904 3.960 0.048 0.000 0.219 86 G C 1.418 176.586 174.900 0.447 0.000 1.141 86 G CA 1.695 46.980 45.100 0.309 0.000 0.763 86 G HN 0.432 nan 8.290 nan 0.000 0.554 87 W N 1.120 122.479 121.300 0.099 0.000 2.453 87 W HA 0.199 4.892 4.660 0.055 0.000 0.289 87 W C 2.891 179.474 176.519 0.108 0.000 1.215 87 W CA 0.552 57.947 57.345 0.083 0.000 1.297 87 W CB -0.865 28.617 29.460 0.037 0.000 1.113 87 W HN 0.143 nan 8.180 nan 0.000 0.551 88 S N -0.690 115.194 115.700 0.306 0.000 2.368 88 S HA -0.213 4.286 4.470 0.048 0.000 0.225 88 S C 1.647 176.254 174.600 0.013 0.000 1.030 88 S CA 1.423 59.672 58.200 0.081 0.000 0.999 88 S CB -0.744 62.455 63.200 -0.003 0.000 0.844 88 S HN 0.296 nan 8.310 nan 0.000 0.459 89 Y N -0.721 119.718 120.300 0.231 0.000 2.337 89 Y HA -0.058 4.518 4.550 0.044 0.000 0.293 89 Y C 2.253 178.224 175.900 0.119 0.000 1.123 89 Y CA 0.905 59.108 58.100 0.170 0.000 1.201 89 Y CB -0.251 38.330 38.460 0.201 0.000 1.011 89 Y HN 0.293 nan 8.280 nan 0.000 0.545 90 Y N 0.374 120.783 120.300 0.181 0.000 2.145 90 Y HA -0.293 4.287 4.550 0.051 0.000 0.286 90 Y C 2.398 178.279 175.900 -0.031 0.000 1.145 90 Y CA 1.326 59.456 58.100 0.049 0.000 1.148 90 Y CB -0.558 37.892 38.460 -0.016 0.000 0.981 90 Y HN 0.054 nan 8.280 nan 0.000 0.507 91 A N 0.653 123.501 122.820 0.048 0.000 1.877 91 A HA -0.157 4.192 4.320 0.048 0.000 0.216 91 A C 2.423 179.932 177.584 -0.125 0.000 1.186 91 A CA 2.032 54.022 52.037 -0.079 0.000 0.620 91 A CB -1.635 17.362 19.000 -0.005 0.000 0.822 91 A HN 0.628 nan 8.150 nan 0.000 0.443 92 A N -0.297 122.486 122.820 -0.062 0.000 2.032 92 A HA 0.087 4.436 4.320 0.048 0.000 0.221 92 A C 2.322 179.867 177.584 -0.065 0.000 1.165 92 A CA 2.116 54.120 52.037 -0.055 0.000 0.645 92 A CB -0.827 18.178 19.000 0.009 0.000 0.807 92 A HN 1.167 nan 8.150 nan 0.000 0.453 93 A N -1.428 121.334 122.820 -0.096 0.000 2.167 93 A HA 0.114 4.463 4.320 0.048 0.000 0.214 93 A C 0.923 178.400 177.584 -0.178 0.000 1.151 93 A CA 0.284 52.245 52.037 -0.126 0.000 0.735 93 A CB -0.075 18.837 19.000 -0.146 0.000 0.802 93 A HN 0.481 nan 8.150 nan 0.000 0.467 94 Q N 0.269 119.935 119.800 -0.224 0.000 2.261 94 Q HA 0.236 4.605 4.340 0.048 0.000 0.252 94 Q C 0.487 176.422 176.000 -0.109 0.000 0.915 94 Q CA -0.160 55.524 55.803 -0.199 0.000 0.915 94 Q CB 1.059 29.626 28.738 -0.285 0.000 1.204 94 Q HN 0.418 nan 8.270 nan 0.000 0.421 95 K N 1.579 121.937 120.400 -0.069 0.000 2.071 95 K HA -0.222 4.127 4.320 0.048 0.000 0.217 95 K C 1.075 177.649 176.600 -0.044 0.000 1.054 95 K CA 1.648 57.907 56.287 -0.045 0.000 0.937 95 K CB 0.247 32.732 32.500 -0.024 0.000 0.719 95 K HN 0.504 nan 8.250 nan 0.000 0.454 96 E N 0.532 120.710 120.200 -0.036 0.000 2.502 96 E HA 0.001 4.380 4.350 0.048 0.000 0.194 96 E C 0.105 176.681 176.600 -0.039 0.000 1.062 96 E CA 0.202 56.584 56.400 -0.029 0.000 0.867 96 E CB 0.169 29.861 29.700 -0.012 0.000 0.888 96 E HN 0.030 nan 8.360 nan 0.000 0.510 97 V N 1.598 121.477 119.914 -0.058 0.000 2.546 97 V HA 0.110 4.259 4.120 0.048 0.000 0.284 97 V C 1.246 177.302 176.094 -0.062 0.000 1.050 97 V CA 0.165 62.427 62.300 -0.062 0.000 0.981 97 V CB 1.417 33.189 31.823 -0.084 0.000 0.990 97 V HN 0.067 nan 8.190 nan 0.000 0.474 98 M N 2.518 122.085 119.600 -0.055 0.000 2.615 98 M HA 0.166 4.675 4.480 0.048 0.000 0.262 98 M C 0.364 176.619 176.300 -0.075 0.000 1.198 98 M CA 0.470 55.735 55.300 -0.059 0.000 1.165 98 M CB 0.765 33.340 32.600 -0.043 0.000 1.310 98 M HN 0.835 nan 8.290 nan 0.000 0.494 99 S N -1.195 114.461 115.700 -0.075 0.000 2.567 99 S HA 0.658 5.157 4.470 0.048 0.000 0.270 99 S C -1.033 173.507 174.600 -0.100 0.000 1.152 99 S CA -1.137 57.005 58.200 -0.096 0.000 0.835 99 S CB 1.788 64.939 63.200 -0.080 0.000 1.115 99 S HN -0.108 nan 8.310 nan 0.000 0.459 100 V N 1.231 121.054 119.914 -0.151 0.000 2.588 100 V HA 0.701 4.850 4.120 0.048 0.000 0.304 100 V C -1.007 174.946 176.094 -0.236 0.000 1.042 100 V CA -0.711 61.487 62.300 -0.171 0.000 0.877 100 V CB 1.817 33.511 31.823 -0.216 0.000 0.996 100 V HN 0.871 nan 8.190 nan 0.000 0.425 101 K N 2.745 123.035 120.400 -0.183 0.000 2.394 101 K HA 0.687 5.036 4.320 0.048 0.000 0.260 101 K C 0.087 176.499 176.600 -0.313 0.000 0.967 101 K CA -0.022 56.101 56.287 -0.275 0.000 0.855 101 K CB 1.847 34.255 32.500 -0.153 0.000 1.101 101 K HN 0.933 nan 8.250 nan 0.000 0.433 102 G N 2.562 111.121 108.800 -0.401 0.000 2.368 102 G HA2 0.472 4.461 3.960 0.048 0.000 0.320 102 G HA3 0.472 4.461 3.960 0.048 0.000 0.320 102 G C -1.279 173.471 174.900 -0.249 0.000 1.158 102 G CA -0.333 44.667 45.100 -0.166 0.000 0.912 102 G HN 0.432 nan 8.290 nan 0.000 0.456 103 Y N 0.663 120.991 120.300 0.047 0.000 2.393 103 Y HA 0.694 5.274 4.550 0.050 0.000 0.341 103 Y C 0.623 176.504 175.900 -0.032 0.000 0.988 103 Y CA -0.549 57.559 58.100 0.014 0.000 1.078 103 Y CB 3.096 41.537 38.460 -0.032 0.000 1.203 103 Y HN 0.564 nan 8.280 nan 0.000 0.453 104 T N 2.923 117.549 114.554 0.119 0.000 2.889 104 T HA 0.307 4.686 4.350 0.048 0.000 0.315 104 T C 0.434 175.135 174.700 0.002 0.000 1.291 104 T CA -0.537 61.571 62.100 0.012 0.000 1.028 104 T CB 1.020 69.871 68.868 -0.029 0.000 1.235 104 T HN 0.704 nan 8.240 nan 0.000 0.491 105 L N 2.595 123.795 121.223 -0.037 0.000 2.046 105 L HA 0.166 4.535 4.340 0.048 0.000 0.208 105 L C 2.009 178.868 176.870 -0.018 0.000 1.077 105 L CA 1.324 56.147 54.840 -0.030 0.000 0.747 105 L CB -0.539 41.492 42.059 -0.046 0.000 0.896 105 L HN 1.093 nan 8.230 nan 0.000 0.432 106 G N -0.060 108.722 108.800 -0.030 0.000 2.295 106 G HA2 -0.297 3.692 3.960 0.048 0.000 0.287 106 G HA3 -0.297 3.692 3.960 0.048 0.000 0.287 106 G C 0.551 175.440 174.900 -0.019 0.000 1.055 106 G CA 0.384 45.465 45.100 -0.032 0.000 0.922 106 G HN 0.235 nan 8.290 nan 0.000 0.503 107 I N -0.038 120.523 120.570 -0.015 0.000 2.394 107 I HA 0.118 4.317 4.170 0.048 0.000 0.251 107 I C 1.470 177.586 176.117 -0.001 0.000 1.136 107 I CA 1.064 62.360 61.300 -0.006 0.000 1.425 107 I CB 0.047 38.044 38.000 -0.004 0.000 1.079 107 I HN 0.507 nan 8.210 nan 0.000 0.425 108 E N -1.736 118.464 120.200 -0.001 0.000 2.238 108 E HA 0.397 4.776 4.350 0.048 0.000 0.267 108 E C 1.023 177.633 176.600 0.015 0.000 0.887 108 E CA 0.072 56.479 56.400 0.013 0.000 0.769 108 E CB 1.334 31.046 29.700 0.020 0.000 1.187 108 E HN 0.089 nan 8.360 nan 0.000 0.416 109 G N 1.447 110.266 108.800 0.033 0.000 2.529 109 G HA2 -0.282 3.707 3.960 0.048 0.000 0.219 109 G HA3 -0.282 3.707 3.960 0.048 0.000 0.219 109 G C 0.900 175.791 174.900 -0.015 0.000 1.177 109 G CA 0.768 45.876 45.100 0.013 0.000 0.773 109 G HN 0.631 nan 8.290 nan 0.000 0.573 110 H N 0.072 119.119 119.070 -0.038 0.000 2.553 110 H HA 0.138 4.723 4.556 0.048 0.000 0.269 110 H C 1.143 176.442 175.328 -0.048 0.000 1.011 110 H CA 0.612 56.636 56.048 -0.040 0.000 1.150 110 H CB 0.529 30.275 29.762 -0.027 0.000 1.339 110 H HN 0.467 nan 8.280 nan 0.000 0.604 111 E N 0.489 120.702 120.200 0.021 0.000 2.693 111 E HA 0.110 4.489 4.350 0.048 0.000 0.214 111 E C -0.247 176.310 176.600 -0.071 0.000 0.990 111 E CA -0.119 56.267 56.400 -0.023 0.000 1.047 111 E CB 0.658 30.351 29.700 -0.012 0.000 1.039 111 E HN 0.185 nan 8.360 nan 0.000 0.475 112 K N 1.187 121.528 120.400 -0.099 0.000 2.098 112 K HA 0.337 4.686 4.320 0.048 0.000 0.258 112 K C -2.649 173.817 176.600 -0.223 0.000 0.973 112 K CA -2.210 53.992 56.287 -0.143 0.000 0.898 112 K CB 1.142 33.563 32.500 -0.132 0.000 1.057 112 K HN -0.129 nan 8.250 nan 0.000 0.447 113 P HA 0.007 nan 4.420 nan 0.000 0.265 113 P C -0.851 176.205 177.300 -0.407 0.000 1.193 113 P CA 0.416 63.166 63.100 -0.583 0.000 0.765 113 P CB 0.369 31.449 31.700 -1.034 0.000 0.823 114 I N 3.766 124.172 120.570 -0.275 0.000 2.362 114 I HA 0.207 4.406 4.170 0.048 0.000 0.289 114 I C 0.516 176.729 176.117 0.159 0.000 0.994 114 I CA -0.947 60.291 61.300 -0.102 0.000 1.158 114 I CB 0.752 38.715 38.000 -0.062 0.000 1.315 114 I HN 0.335 nan 8.210 nan 0.000 0.451 115 H N 6.845 125.950 119.070 0.058 0.000 2.848 115 H HA 0.398 4.983 4.556 0.048 0.000 0.341 115 H C -0.042 175.267 175.328 -0.031 0.000 1.060 115 H CA 0.051 56.197 56.048 0.163 0.000 1.444 115 H CB 0.677 30.498 29.762 0.098 0.000 1.446 115 H HN 0.346 nan 8.280 nan 0.000 0.583 116 M N 1.564 121.123 119.600 -0.070 0.000 2.691 116 M HA 0.215 4.724 4.480 0.048 0.000 0.293 116 M C 0.084 176.117 176.300 -0.444 0.000 1.259 116 M CA -0.821 54.248 55.300 -0.385 0.000 0.827 116 M CB 1.734 33.911 32.600 -0.704 0.000 1.753 116 M HN 0.441 nan 8.290 nan 0.000 0.465 117 Q N 0.274 119.806 119.800 -0.446 0.000 2.182 117 Q HA 0.211 4.580 4.340 0.048 0.000 0.270 117 Q C -0.093 175.855 176.000 -0.087 0.000 0.861 117 Q CA -0.229 55.235 55.803 -0.564 0.000 1.098 117 Q CB 0.276 28.650 28.738 -0.606 0.000 1.188 117 Q HN 0.838 nan 8.270 nan 0.000 0.464 118 T N -2.387 112.128 114.554 -0.065 0.000 2.788 118 T HA 0.296 4.675 4.350 0.048 0.000 0.287 118 T C 0.286 175.115 174.700 0.214 0.000 1.007 118 T CA -0.891 61.233 62.100 0.041 0.000 1.005 118 T CB 0.751 69.594 68.868 -0.041 0.000 1.012 118 T HN 0.179 nan 8.240 nan 0.000 0.530 119 L N 1.942 123.247 121.223 0.136 0.000 2.601 119 L HA 0.374 4.743 4.340 0.048 0.000 0.277 119 L C 1.395 178.320 176.870 0.092 0.000 1.219 119 L CA 1.945 56.847 54.840 0.104 0.000 0.915 119 L CB -0.751 41.327 42.059 0.032 0.000 1.160 119 L HN 1.205 nan 8.230 nan 0.000 0.494 120 G N 4.382 113.187 108.800 0.009 0.000 2.136 120 G HA2 -0.297 3.692 3.960 0.048 0.000 0.242 120 G HA3 -0.297 3.692 3.960 0.048 0.000 0.242 120 G C 0.736 175.606 174.900 -0.049 0.000 0.989 120 G CA 0.576 45.626 45.100 -0.084 0.000 0.682 120 G HN 1.053 nan 8.290 nan 0.000 0.522 121 W N 1.311 122.660 121.300 0.082 0.000 2.364 121 W HA -0.195 4.488 4.660 0.039 0.000 0.281 121 W C 1.407 177.941 176.519 0.025 0.000 1.219 121 W CA 1.193 58.638 57.345 0.167 0.000 1.220 121 W CB -1.003 28.546 29.460 0.147 0.000 1.127 121 W HN 0.658 nan 8.180 nan 0.000 0.556 122 N N 2.130 120.342 118.700 -0.813 0.000 2.467 122 N HA -0.045 4.724 4.740 0.048 0.000 0.184 122 N C 1.630 176.902 175.510 -0.395 0.000 1.106 122 N CA 1.055 53.597 53.050 -0.847 0.000 0.892 122 N CB -0.627 37.110 38.487 -1.250 0.000 0.969 122 N HN 0.425 nan 8.380 nan 0.000 0.454 123 I N -3.134 117.261 120.570 -0.291 0.000 3.976 123 I HA 0.354 4.553 4.170 0.048 0.000 0.337 123 I C -0.699 175.288 176.117 -0.216 0.000 1.359 123 I CA -0.617 60.554 61.300 -0.214 0.000 1.098 123 I CB 0.357 38.249 38.000 -0.180 0.000 1.027 123 I HN -0.171 nan 8.210 nan 0.000 0.394 124 V N 2.061 121.825 119.914 -0.250 0.000 2.472 124 V HA 0.422 4.571 4.120 0.048 0.000 0.290 124 V C -0.006 175.825 176.094 -0.438 0.000 1.037 124 V CA -0.468 61.580 62.300 -0.421 0.000 0.908 124 V CB 1.416 32.856 31.823 -0.637 0.000 0.985 124 V HN 0.228 nan 8.190 nan 0.000 0.454 125 K N 3.882 123.989 120.400 -0.489 0.000 2.345 125 K HA 0.619 4.968 4.320 0.048 0.000 0.255 125 K C -1.594 174.706 176.600 -0.500 0.000 0.934 125 K CA -0.454 55.611 56.287 -0.370 0.000 0.801 125 K CB 2.050 34.424 32.500 -0.211 0.000 1.137 125 K HN 0.425 nan 8.250 nan 0.000 0.424 126 F N 1.644 121.538 119.950 -0.093 0.000 2.450 126 F HA 0.421 4.975 4.527 0.045 0.000 0.332 126 F C 0.254 175.997 175.800 -0.095 0.000 1.093 126 F CA -0.720 57.215 58.000 -0.108 0.000 1.003 126 F CB 1.620 40.627 39.000 0.012 0.000 1.151 126 F HN 0.182 nan 8.300 nan 0.000 0.474 127 K N 3.312 123.753 120.400 0.068 0.000 2.579 127 K HA 0.215 4.564 4.320 0.048 0.000 0.250 127 K C -1.128 175.548 176.600 0.127 0.000 0.952 127 K CA -0.691 55.654 56.287 0.097 0.000 0.857 127 K CB 0.837 33.410 32.500 0.122 0.000 1.123 127 K HN 0.761 nan 8.250 nan 0.000 0.433 128 D N 3.056 123.511 120.400 0.091 0.000 2.451 128 D HA 0.167 4.836 4.640 0.048 0.000 0.259 128 D C -0.382 175.957 176.300 0.066 0.000 1.201 128 D CA -0.113 53.920 54.000 0.054 0.000 1.028 128 D CB 0.751 41.548 40.800 -0.005 0.000 1.095 128 D HN 0.497 nan 8.370 nan 0.000 0.539 129 K N -1.154 119.270 120.400 0.040 0.000 3.160 129 K HA -0.109 4.240 4.320 0.048 0.000 0.280 129 K C -0.687 175.948 176.600 0.058 0.000 1.154 129 K CA 0.453 56.763 56.287 0.039 0.000 0.822 129 K CB -2.478 30.045 32.500 0.038 0.000 1.239 129 K HN 0.419 nan 8.250 nan 0.000 0.489 130 S N 1.564 117.308 115.700 0.074 0.000 2.438 130 S HA 0.231 4.730 4.470 0.048 0.000 0.316 130 S C -0.014 174.588 174.600 0.004 0.000 1.084 130 S CA -0.816 57.434 58.200 0.082 0.000 1.107 130 S CB 1.392 64.724 63.200 0.220 0.000 0.981 130 S HN 0.235 nan 8.310 nan 0.000 0.466 131 N N 2.977 121.666 118.700 -0.018 0.000 2.437 131 N HA 0.088 4.857 4.740 0.048 0.000 0.243 131 N C 1.051 176.508 175.510 -0.088 0.000 1.041 131 N CA -0.633 52.371 53.050 -0.078 0.000 0.940 131 N CB 1.036 39.515 38.487 -0.014 0.000 1.133 131 N HN 0.455 nan 8.380 nan 0.000 0.506 132 V N 2.145 121.928 119.914 -0.218 0.000 3.026 132 V HA -0.043 4.106 4.120 0.048 0.000 0.265 132 V C 1.333 177.511 176.094 0.140 0.000 1.121 132 V CA 1.246 63.471 62.300 -0.125 0.000 1.142 132 V CB -1.307 30.309 31.823 -0.345 0.000 0.730 132 V HN 0.500 nan 8.190 nan 0.000 0.503 133 F N 1.846 121.864 119.950 0.113 0.000 2.473 133 F HA 0.007 4.563 4.527 0.049 0.000 0.294 133 F C 2.630 178.488 175.800 0.095 0.000 1.103 133 F CA 0.849 58.920 58.000 0.119 0.000 1.442 133 F CB -0.095 38.948 39.000 0.071 0.000 1.097 133 F HN 0.356 nan 8.300 nan 0.000 0.547 134 T N -1.802 112.892 114.554 0.233 0.000 3.040 134 T HA 0.119 4.498 4.350 0.048 0.000 0.252 134 T C 0.831 175.586 174.700 0.091 0.000 1.064 134 T CA -0.248 61.934 62.100 0.137 0.000 1.110 134 T CB -0.318 68.607 68.868 0.095 0.000 0.921 134 T HN 0.104 nan 8.240 nan 0.000 0.480 135 M N 1.906 121.565 119.600 0.097 0.000 2.241 135 M HA 0.483 4.992 4.480 0.048 0.000 0.335 135 M C -2.528 173.760 176.300 -0.020 0.000 1.122 135 M CA -2.109 53.215 55.300 0.040 0.000 1.164 135 M CB -0.135 32.469 32.600 0.008 0.000 1.459 135 M HN -0.199 nan 8.290 nan 0.000 0.461 136 P HA 0.117 nan 4.420 nan 0.000 0.271 136 P C -0.370 176.665 177.300 -0.441 0.000 1.218 136 P CA -0.157 62.824 63.100 -0.199 0.000 0.780 136 P CB 0.468 32.090 31.700 -0.131 0.000 0.901 137 T N -0.587 113.548 114.554 -0.699 0.000 2.828 137 T HA 0.377 4.756 4.350 0.048 0.000 0.290 137 T C 0.098 174.444 174.700 -0.589 0.000 1.019 137 T CA -0.547 60.765 62.100 -1.313 0.000 1.031 137 T CB 0.637 68.852 68.868 -1.088 0.000 1.001 137 T HN 0.610 nan 8.240 nan 0.000 0.531 138 E N 0.281 120.228 120.200 -0.423 0.000 2.393 138 E HA 0.588 4.967 4.350 0.048 0.000 0.273 138 E C -3.187 173.555 176.600 0.237 0.000 0.918 138 E CA -2.764 53.651 56.400 0.024 0.000 0.773 138 E CB 1.127 30.899 29.700 0.121 0.000 1.275 138 E HN 0.333 nan 8.360 nan 0.000 0.451 139 P HA 0.104 nan 4.420 nan 0.000 0.272 139 P C -0.956 176.477 177.300 0.221 0.000 1.223 139 P CA -0.160 63.091 63.100 0.252 0.000 0.784 139 P CB 0.754 32.511 31.700 0.095 0.000 0.923 140 S N -0.483 115.338 115.700 0.200 0.000 2.570 140 S HA 0.398 4.897 4.470 0.048 0.000 0.270 140 S C -0.281 174.386 174.600 0.111 0.000 1.149 140 S CA -0.690 57.600 58.200 0.149 0.000 0.837 140 S CB 1.514 64.816 63.200 0.170 0.000 1.124 140 S HN 0.292 nan 8.310 nan 0.000 0.465 141 D N 0.849 121.300 120.400 0.085 0.000 2.380 141 D HA 0.176 4.845 4.640 0.048 0.000 0.212 141 D C -0.210 176.134 176.300 0.073 0.000 1.021 141 D CA 0.909 54.950 54.000 0.068 0.000 0.884 141 D CB 0.525 41.351 40.800 0.044 0.000 1.001 141 D HN 0.603 nan 8.370 nan 0.000 0.506 142 T N 1.364 115.967 114.554 0.080 0.000 2.949 142 T HA 0.385 4.764 4.350 0.048 0.000 0.300 142 T C -0.947 173.827 174.700 0.125 0.000 0.988 142 T CA -0.537 61.616 62.100 0.089 0.000 0.993 142 T CB 2.110 71.006 68.868 0.047 0.000 0.984 142 T HN -0.141 nan 8.240 nan 0.000 0.442 143 L N 5.423 126.755 121.223 0.182 0.000 2.294 143 L HA 0.640 5.009 4.340 0.048 0.000 0.283 143 L C -1.307 175.721 176.870 0.263 0.000 1.015 143 L CA -0.507 54.458 54.840 0.210 0.000 0.831 143 L CB 0.388 42.578 42.059 0.218 0.000 1.217 143 L HN 0.577 nan 8.230 nan 0.000 0.420 144 L N 4.882 126.240 121.223 0.226 0.000 2.325 144 L HA 0.656 5.025 4.340 0.048 0.000 0.278 144 L C -0.622 176.409 176.870 0.268 0.000 1.023 144 L CA -0.619 54.414 54.840 0.322 0.000 0.811 144 L CB 1.824 44.130 42.059 0.413 0.000 1.249 144 L HN 0.659 nan 8.230 nan 0.000 0.431 145 C N 1.799 121.291 119.300 0.320 0.000 2.599 145 C HA 0.371 4.860 4.460 0.048 0.000 0.354 145 C C -0.373 174.686 174.990 0.114 0.000 1.092 145 C CA -0.481 58.622 59.018 0.143 0.000 1.280 145 C CB 1.053 28.869 27.740 0.126 0.000 1.829 145 C HN 0.903 nan 8.230 nan 0.000 0.454 146 D N 4.400 124.721 120.400 -0.132 0.000 2.892 146 D HA 0.398 5.067 4.640 0.048 0.000 0.291 146 D C -0.022 176.176 176.300 -0.170 0.000 1.341 146 D CA 0.053 53.889 54.000 -0.274 0.000 0.844 146 D CB -0.054 40.154 40.800 -0.988 0.000 1.093 146 D HN 0.633 nan 8.370 nan 0.000 0.480 147 I N 0.154 120.678 120.570 -0.076 0.000 2.385 147 I HA 0.614 4.814 4.170 0.048 0.000 0.294 147 I C 0.625 176.739 176.117 -0.005 0.000 0.988 147 I CA -0.415 60.857 61.300 -0.046 0.000 1.265 147 I CB 1.949 39.933 38.000 -0.027 0.000 1.388 147 I HN 0.176 nan 8.210 nan 0.000 0.480 148 G N 5.040 113.841 108.800 0.002 0.000 2.040 148 G HA2 -0.004 3.985 3.960 0.048 0.000 0.195 148 G HA3 -0.004 3.985 3.960 0.048 0.000 0.195 148 G C -1.103 173.812 174.900 0.026 0.000 2.245 148 G CA -0.799 44.314 45.100 0.021 0.000 0.911 148 G HN 0.634 nan 8.290 nan 0.000 0.566 149 E N 1.878 122.099 120.200 0.036 0.000 2.259 149 E HA 0.476 4.855 4.350 0.048 0.000 0.281 149 E C 0.664 177.297 176.600 0.055 0.000 1.037 149 E CA -0.364 56.059 56.400 0.039 0.000 0.854 149 E CB 0.633 30.354 29.700 0.034 0.000 1.051 149 E HN 0.317 nan 8.360 nan 0.000 0.409 150 S N 2.181 117.921 115.700 0.068 0.000 2.573 150 S HA 0.141 4.640 4.470 0.048 0.000 0.277 150 S C -0.282 174.362 174.600 0.074 0.000 1.346 150 S CA -0.152 58.103 58.200 0.092 0.000 1.034 150 S CB 1.112 64.380 63.200 0.113 0.000 0.879 150 S HN 0.479 nan 8.310 nan 0.000 0.528 151 S N 0.239 115.991 115.700 0.085 0.000 2.536 151 S HA 0.361 4.860 4.470 0.048 0.000 0.271 151 S C 0.823 175.463 174.600 0.067 0.000 1.134 151 S CA -0.362 57.874 58.200 0.060 0.000 0.897 151 S CB 1.233 64.463 63.200 0.049 0.000 1.094 151 S HN 0.700 nan 8.310 nan 0.000 0.473 152 S N 2.808 118.526 115.700 0.031 0.000 2.481 152 S HA 0.016 4.515 4.470 0.048 0.000 0.231 152 S C 0.675 175.291 174.600 0.027 0.000 0.996 152 S CA 0.360 58.567 58.200 0.011 0.000 0.942 152 S CB -0.464 62.715 63.200 -0.034 0.000 0.768 152 S HN 0.637 nan 8.310 nan 0.000 0.520 153 N N 3.394 122.118 118.700 0.039 0.000 2.402 153 N HA 0.235 5.004 4.740 0.048 0.000 0.252 153 N C -1.734 173.830 175.510 0.090 0.000 1.118 153 N CA -2.076 51.003 53.050 0.048 0.000 0.945 153 N CB 1.423 39.927 38.487 0.027 0.000 1.147 153 N HN 0.097 nan 8.380 nan 0.000 0.495 154 P HA -0.132 nan 4.420 nan 0.000 0.220 154 P C 1.474 178.851 177.300 0.129 0.000 1.148 154 P CA 0.462 63.725 63.100 0.271 0.000 0.803 154 P CB 0.593 32.523 31.700 0.383 0.000 0.782 155 L N -0.509 120.744 121.223 0.050 0.000 2.093 155 L HA -0.089 4.280 4.340 0.048 0.000 0.208 155 L C 2.746 179.571 176.870 -0.076 0.000 1.085 155 L CA 1.335 56.143 54.840 -0.053 0.000 0.755 155 L CB -1.740 40.309 42.059 -0.018 0.000 0.904 155 L HN -0.160 nan 8.230 nan 0.000 0.435 156 V N -0.517 119.384 119.914 -0.022 0.000 2.343 156 V HA -0.272 3.877 4.120 0.048 0.000 0.247 156 V C 2.426 178.504 176.094 -0.026 0.000 1.051 156 V CA 1.568 63.857 62.300 -0.018 0.000 1.036 156 V CB -0.495 31.333 31.823 0.007 0.000 0.654 156 V HN 0.481 nan 8.190 nan 0.000 0.451 157 E N -0.213 119.988 120.200 0.001 0.000 2.106 157 E HA -0.233 4.146 4.350 0.048 0.000 0.192 157 E C 2.430 178.976 176.600 -0.089 0.000 0.984 157 E CA 0.995 57.404 56.400 0.014 0.000 0.806 157 E CB -0.200 29.574 29.700 0.123 0.000 0.750 157 E HN 0.460 nan 8.360 nan 0.000 0.458 158 R N 1.115 121.455 120.500 -0.268 0.000 2.083 158 R HA -0.184 4.185 4.340 0.048 0.000 0.237 158 R C 1.577 177.735 176.300 -0.237 0.000 1.137 158 R CA 1.959 57.783 56.100 -0.460 0.000 0.951 158 R CB -0.063 29.721 30.300 -0.860 0.000 0.851 158 R HN 0.062 nan 8.270 nan 0.000 0.434 159 D N 0.009 120.304 120.400 -0.174 0.000 2.104 159 D HA -0.150 4.519 4.640 0.048 0.000 0.194 159 D C 2.119 178.367 176.300 -0.088 0.000 0.994 159 D CA 1.236 55.167 54.000 -0.115 0.000 0.830 159 D CB -0.221 40.529 40.800 -0.084 0.000 0.959 159 D HN 0.260 nan 8.370 nan 0.000 0.452 160 R N 0.030 120.495 120.500 -0.058 0.000 2.083 160 R HA -0.091 4.278 4.340 0.048 0.000 0.237 160 R C 2.360 178.647 176.300 -0.021 0.000 1.137 160 R CA 1.687 57.777 56.100 -0.017 0.000 0.951 160 R CB -0.503 29.807 30.300 0.016 0.000 0.851 160 R HN 0.173 nan 8.270 nan 0.000 0.434 161 T N 1.034 115.560 114.554 -0.046 0.000 2.684 161 T HA -0.148 4.231 4.350 0.048 0.000 0.267 161 T C 1.842 176.511 174.700 -0.052 0.000 1.036 161 T CA 1.281 63.352 62.100 -0.048 0.000 1.148 161 T CB -0.065 68.756 68.868 -0.078 0.000 0.863 161 T HN 0.102 nan 8.240 nan 0.000 0.436 162 M N 0.909 120.461 119.600 -0.080 0.000 2.159 162 M HA -0.005 4.504 4.480 0.048 0.000 0.263 162 M C 2.292 178.542 176.300 -0.083 0.000 1.063 162 M CA 1.387 56.642 55.300 -0.075 0.000 1.110 162 M CB -0.934 31.611 32.600 -0.091 0.000 1.374 162 M HN 0.115 nan 8.290 nan 0.000 0.411 163 K N 0.584 120.909 120.400 -0.125 0.000 2.026 163 K HA -0.071 4.278 4.320 0.048 0.000 0.208 163 K C 1.823 178.276 176.600 -0.245 0.000 1.048 163 K CA 1.244 57.381 56.287 -0.251 0.000 0.929 163 K CB -0.477 31.828 32.500 -0.325 0.000 0.713 163 K HN 0.106 nan 8.250 nan 0.000 0.439 164 V N 0.930 120.818 119.914 -0.042 0.000 2.343 164 V HA -0.206 3.943 4.120 0.048 0.000 0.247 164 V C 2.230 178.427 176.094 0.171 0.000 1.051 164 V CA 1.668 64.060 62.300 0.153 0.000 1.036 164 V CB -0.352 31.569 31.823 0.163 0.000 0.654 164 V HN 0.308 nan 8.190 nan 0.000 0.451 165 L N -0.594 120.691 121.223 0.104 0.000 2.093 165 L HA -0.156 4.213 4.340 0.048 0.000 0.208 165 L C 2.514 179.513 176.870 0.213 0.000 1.085 165 L CA 1.489 56.428 54.840 0.165 0.000 0.755 165 L CB -0.539 41.560 42.059 0.067 0.000 0.904 165 L HN 0.397 nan 8.230 nan 0.000 0.435 166 E N 0.065 120.324 120.200 0.099 0.000 2.072 166 E HA -0.235 4.144 4.350 0.048 0.000 0.191 166 E C 1.811 178.483 176.600 0.121 0.000 0.985 166 E CA 1.343 57.788 56.400 0.076 0.000 0.801 166 E CB -0.075 29.617 29.700 -0.013 0.000 0.750 166 E HN 0.372 nan 8.360 nan 0.000 0.452 167 N N 0.184 118.970 118.700 0.144 0.000 2.244 167 N HA -0.168 4.601 4.740 0.048 0.000 0.183 167 N C 1.507 177.237 175.510 0.366 0.000 1.016 167 N CA 0.679 53.899 53.050 0.284 0.000 0.866 167 N CB -0.125 38.615 38.487 0.423 0.000 0.980 167 N HN 0.103 nan 8.380 nan 0.000 0.430 168 F N 1.445 121.511 119.950 0.193 0.000 2.102 168 F HA -0.041 4.514 4.527 0.048 0.000 0.298 168 F C 2.253 178.131 175.800 0.130 0.000 1.105 168 F CA 1.564 59.656 58.000 0.152 0.000 1.239 168 F CB -0.569 38.507 39.000 0.127 0.000 0.991 168 F HN 0.147 nan 8.300 nan 0.000 0.474 169 E N 0.299 120.508 120.200 0.014 0.000 2.085 169 E HA -0.292 4.087 4.350 0.048 0.000 0.194 169 E C 2.523 179.089 176.600 -0.056 0.000 0.994 169 E CA 1.232 57.624 56.400 -0.014 0.000 0.801 169 E CB -0.279 29.541 29.700 0.201 0.000 0.743 169 E HN 0.458 nan 8.360 nan 0.000 0.453 170 R N -0.508 120.000 120.500 0.014 0.000 2.080 170 R HA -0.179 4.190 4.340 0.048 0.000 0.236 170 R C 1.914 178.140 176.300 -0.124 0.000 1.137 170 R CA 2.070 58.166 56.100 -0.006 0.000 0.943 170 R CB -0.394 29.936 30.300 0.050 0.000 0.846 170 R HN 0.260 nan 8.270 nan 0.000 0.431 171 W N 1.154 122.291 121.300 -0.272 0.000 2.467 171 W HA -0.022 4.668 4.660 0.050 0.000 0.275 171 W C 0.589 176.650 176.519 -0.764 0.000 1.239 171 W CA 0.360 57.451 57.345 -0.424 0.000 1.266 171 W CB 0.073 29.402 29.460 -0.218 0.000 1.112 171 W HN -0.050 nan 8.180 nan 0.000 0.576 172 K N 1.462 121.507 120.400 -0.592 0.000 2.294 172 K HA 0.043 4.392 4.320 0.048 0.000 0.288 172 K C -0.610 175.674 176.600 -0.526 0.000 1.072 172 K CA 0.379 56.193 56.287 -0.788 0.000 0.960 172 K CB -0.464 31.143 32.500 -1.487 0.000 1.043 172 K HN 0.184 nan 8.250 nan 0.000 0.455 173 H N 1.379 120.315 119.070 -0.222 0.000 2.523 173 H HA 0.169 4.754 4.556 0.048 0.000 0.345 173 H C 0.998 176.275 175.328 -0.085 0.000 1.261 173 H CA -1.090 54.886 56.048 -0.120 0.000 1.343 173 H CB 1.414 31.137 29.762 -0.065 0.000 1.650 173 H HN 0.222 nan 8.280 nan 0.000 0.591 174 V N 0.666 120.663 119.914 0.138 0.000 2.323 174 V HA -0.279 3.870 4.120 0.048 0.000 0.244 174 V C 1.360 177.501 176.094 0.078 0.000 1.041 174 V CA 1.992 64.349 62.300 0.094 0.000 1.025 174 V CB -0.902 30.965 31.823 0.075 0.000 0.656 174 V HN 0.904 nan 8.190 nan 0.000 0.451 175 N N 0.266 119.008 118.700 0.070 0.000 1.272 175 N HA -0.326 4.443 4.740 0.048 0.000 0.105 175 N C 0.628 176.186 175.510 0.079 0.000 0.296 175 N CA 1.998 55.095 53.050 0.079 0.000 0.854 175 N CB -1.342 37.200 38.487 0.093 0.000 0.580 175 N HN 0.517 nan 8.380 nan 0.000 1.405 176 T N 0.569 115.166 114.554 0.073 0.000 2.737 176 T HA 0.160 4.539 4.350 0.048 0.000 0.296 176 T C 0.776 175.534 174.700 0.098 0.000 0.922 176 T CA -0.061 62.079 62.100 0.067 0.000 1.079 176 T CB 1.767 70.640 68.868 0.009 0.000 0.892 176 T HN 0.235 nan 8.240 nan 0.000 0.514 177 E N 2.262 122.525 120.200 0.105 0.000 2.201 177 E HA 0.055 4.434 4.350 0.048 0.000 0.193 177 E C 0.239 176.894 176.600 0.092 0.000 0.957 177 E CA 0.213 56.674 56.400 0.101 0.000 0.858 177 E CB 0.420 30.155 29.700 0.060 0.000 0.816 177 E HN 0.484 nan 8.360 nan 0.000 0.475 178 N N 0.290 119.039 118.700 0.081 0.000 2.321 178 N HA 0.333 5.102 4.740 0.048 0.000 0.299 178 N C -1.019 174.561 175.510 0.117 0.000 1.048 178 N CA -0.331 52.709 53.050 -0.016 0.000 0.836 178 N CB 1.581 40.054 38.487 -0.024 0.000 1.269 178 N HN -0.027 nan 8.380 nan 0.000 0.486 179 F N -1.381 118.584 119.950 0.024 0.000 2.654 179 F HA 0.657 5.215 4.527 0.051 0.000 0.308 179 F C -1.036 174.768 175.800 0.006 0.000 1.108 179 F CA -1.180 56.859 58.000 0.066 0.000 0.957 179 F CB 1.221 40.333 39.000 0.186 0.000 1.309 179 F HN 0.416 nan 8.300 nan 0.000 0.446 180 C N 3.441 122.900 119.300 0.265 0.000 2.620 180 C HA 0.853 5.342 4.460 0.048 0.000 0.356 180 C C -1.539 173.652 174.990 0.335 0.000 1.082 180 C CA -0.360 58.785 59.018 0.212 0.000 1.293 180 C CB 0.369 28.153 27.740 0.073 0.000 1.836 180 C HN 0.863 nan 8.230 nan 0.000 0.453 181 V N 5.900 125.968 119.914 0.258 0.000 2.540 181 V HA 0.478 4.627 4.120 0.048 0.000 0.302 181 V C 0.030 176.229 176.094 0.174 0.000 1.035 181 V CA -0.751 61.643 62.300 0.157 0.000 0.873 181 V CB 1.769 33.440 31.823 -0.252 0.000 0.992 181 V HN 0.850 nan 8.190 nan 0.000 0.428 182 K N 2.857 123.312 120.400 0.091 0.000 2.412 182 K HA 0.366 4.715 4.320 0.048 0.000 0.281 182 K C -0.902 175.578 176.600 -0.199 0.000 1.027 182 K CA -0.158 55.943 56.287 -0.310 0.000 0.989 182 K CB 0.882 33.254 32.500 -0.213 0.000 0.935 182 K HN 0.550 nan 8.250 nan 0.000 0.475 183 V N 7.524 127.281 119.914 -0.262 0.000 2.293 183 V HA 0.025 4.174 4.120 0.048 0.000 0.275 183 V C 1.073 177.085 176.094 -0.137 0.000 1.021 183 V CA -0.574 61.641 62.300 -0.143 0.000 0.815 183 V CB 0.755 32.516 31.823 -0.103 0.000 1.025 183 V HN 0.843 nan 8.190 nan 0.000 0.448 184 L N 5.117 126.288 121.223 -0.087 0.000 1.989 184 L HA 0.059 4.428 4.340 0.048 0.000 0.211 184 L C 1.340 178.218 176.870 0.013 0.000 1.071 184 L CA 2.461 57.284 54.840 -0.029 0.000 0.749 184 L CB -0.016 42.046 42.059 0.006 0.000 0.890 184 L HN 0.699 nan 8.230 nan 0.000 0.431 185 A N -0.860 121.929 122.820 -0.051 0.000 2.893 185 A HA 0.563 4.912 4.320 0.048 0.000 0.333 185 A C -2.013 175.359 177.584 -0.355 0.000 1.152 185 A CA -0.830 51.100 52.037 -0.178 0.000 0.782 185 A CB 0.148 19.068 19.000 -0.133 0.000 1.108 185 A HN 0.285 nan 8.150 nan 0.000 0.469 186 P HA -0.111 nan 4.420 nan 0.000 0.236 186 P C 0.842 177.977 177.300 -0.276 0.000 1.177 186 P CA 0.908 63.871 63.100 -0.228 0.000 0.773 186 P CB -0.251 31.376 31.700 -0.121 0.000 0.878 187 Y N -1.896 118.193 120.300 -0.351 0.000 2.516 187 Y HA 0.116 4.694 4.550 0.048 0.000 0.291 187 Y C 1.237 177.000 175.900 -0.228 0.000 1.131 187 Y CA -0.383 57.507 58.100 -0.351 0.000 1.281 187 Y CB -1.848 36.304 38.460 -0.513 0.000 1.013 187 Y HN -0.065 nan 8.280 nan 0.000 0.554 188 H N 3.159 122.003 119.070 -0.377 0.000 2.929 188 H HA 0.029 4.614 4.556 0.048 0.000 0.317 188 H C -1.607 173.669 175.328 -0.087 0.000 1.031 188 H CA -1.258 54.688 56.048 -0.170 0.000 1.466 188 H CB 1.039 30.654 29.762 -0.245 0.000 1.482 188 H HN 0.141 nan 8.280 nan 0.000 0.561 189 P HA -0.189 nan 4.420 nan 0.000 0.217 189 P C 0.995 178.304 177.300 0.015 0.000 1.151 189 P CA 1.289 64.412 63.100 0.039 0.000 0.849 189 P CB 0.412 32.141 31.700 0.047 0.000 0.787 190 D N -1.296 119.114 120.400 0.016 0.000 2.144 190 D HA -0.084 4.585 4.640 0.048 0.000 0.200 190 D C 1.998 178.275 176.300 -0.037 0.000 0.978 190 D CA 0.883 54.871 54.000 -0.019 0.000 0.833 190 D CB -0.678 40.099 40.800 -0.039 0.000 0.961 190 D HN 0.024 nan 8.370 nan 0.000 0.470 191 V N 1.124 121.016 119.914 -0.038 0.000 2.307 191 V HA -0.186 3.963 4.120 0.048 0.000 0.245 191 V C 2.526 178.574 176.094 -0.075 0.000 1.045 191 V CA 0.990 63.250 62.300 -0.067 0.000 1.024 191 V CB -0.328 31.445 31.823 -0.084 0.000 0.651 191 V HN 0.144 nan 8.190 nan 0.000 0.449 192 I N 0.703 121.237 120.570 -0.060 0.000 2.163 192 I HA -0.275 3.924 4.170 0.048 0.000 0.243 192 I C 2.679 178.759 176.117 -0.062 0.000 1.085 192 I CA 2.074 63.337 61.300 -0.061 0.000 1.347 192 I CB -0.441 37.536 38.000 -0.038 0.000 1.044 192 I HN 0.454 nan 8.210 nan 0.000 0.408 193 E N 1.841 122.014 120.200 -0.045 0.000 2.085 193 E HA -0.304 4.075 4.350 0.048 0.000 0.194 193 E C 1.948 178.515 176.600 -0.055 0.000 0.994 193 E CA 1.869 58.243 56.400 -0.043 0.000 0.801 193 E CB -0.263 29.419 29.700 -0.029 0.000 0.743 193 E HN 0.268 nan 8.360 nan 0.000 0.453 194 K N 0.314 120.678 120.400 -0.060 0.000 2.025 194 K HA -0.004 4.345 4.320 0.048 0.000 0.207 194 K C 2.168 178.710 176.600 -0.095 0.000 1.049 194 K CA 1.577 57.826 56.287 -0.063 0.000 0.933 194 K CB -0.498 31.970 32.500 -0.053 0.000 0.714 194 K HN 0.299 nan 8.250 nan 0.000 0.438 195 L N 0.675 121.812 121.223 -0.143 0.000 2.127 195 L HA -0.192 4.177 4.340 0.048 0.000 0.211 195 L C 2.271 179.018 176.870 -0.205 0.000 1.089 195 L CA 1.551 56.236 54.840 -0.260 0.000 0.757 195 L CB -0.375 41.510 42.059 -0.289 0.000 0.899 195 L HN 0.335 nan 8.230 nan 0.000 0.434 196 E N -0.283 119.847 120.200 -0.118 0.000 2.072 196 E HA -0.188 4.191 4.350 0.048 0.000 0.191 196 E C 2.351 178.916 176.600 -0.058 0.000 0.985 196 E CA 0.827 57.183 56.400 -0.073 0.000 0.801 196 E CB -0.009 29.657 29.700 -0.057 0.000 0.750 196 E HN 0.415 nan 8.360 nan 0.000 0.452 197 R N 0.414 120.875 120.500 -0.066 0.000 2.092 197 R HA -0.058 4.311 4.340 0.048 0.000 0.231 197 R C 2.435 178.678 176.300 -0.096 0.000 1.119 197 R CA 0.732 56.790 56.100 -0.070 0.000 0.970 197 R CB -0.187 30.075 30.300 -0.064 0.000 0.864 197 R HN 0.179 nan 8.270 nan 0.000 0.440 198 L N 0.472 121.647 121.223 -0.079 0.000 2.056 198 L HA -0.198 4.171 4.340 0.048 0.000 0.207 198 L C 2.768 179.678 176.870 0.066 0.000 1.078 198 L CA 1.306 56.125 54.840 -0.034 0.000 0.749 198 L CB -0.416 41.706 42.059 0.104 0.000 0.901 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 Q N 0.407 120.259 119.800 0.087 0.000 2.170 199 Q HA -0.200 4.169 4.340 0.048 0.000 0.203 199 Q C 2.308 178.382 176.000 0.124 0.000 0.976 199 Q CA 1.303 57.233 55.803 0.212 0.000 0.858 199 Q CB 0.007 28.831 28.738 0.144 0.000 0.907 199 Q HN 0.522 nan 8.270 nan 0.000 0.433 200 L N -0.183 121.052 121.223 0.020 0.000 2.141 200 L HA -0.135 4.234 4.340 0.048 0.000 0.209 200 L C 2.740 179.579 176.870 -0.051 0.000 1.094 200 L CA 1.080 55.916 54.840 -0.008 0.000 0.763 200 L CB -0.255 41.783 42.059 -0.035 0.000 0.908 200 L HN 0.175 nan 8.230 nan 0.000 0.437 201 R N -0.857 119.534 120.500 -0.182 0.000 2.080 201 R HA -0.034 4.335 4.340 0.048 0.000 0.222 201 R C 1.540 177.703 176.300 -0.229 0.000 1.107 201 R CA 1.192 57.061 56.100 -0.385 0.000 0.980 201 R CB 0.190 29.975 30.300 -0.858 0.000 0.879 201 R HN 0.200 nan 8.270 nan 0.000 0.439 202 F N -0.899 119.155 119.950 0.173 0.000 2.728 202 F HA 0.395 4.951 4.527 0.050 0.000 0.314 202 F C 1.167 177.156 175.800 0.314 0.000 1.094 202 F CA 0.294 58.423 58.000 0.214 0.000 1.217 202 F CB 0.419 39.507 39.000 0.147 0.000 1.056 202 F HN 0.236 nan 8.300 nan 0.000 0.577 203 G N 0.516 109.572 108.800 0.428 0.000 2.553 203 G HA2 0.276 4.265 3.960 0.048 0.000 0.242 203 G HA3 0.276 4.265 3.960 0.048 0.000 0.242 203 G C 0.492 175.696 174.900 0.506 0.000 1.277 203 G CA -0.196 45.127 45.100 0.372 0.000 0.910 203 G HN 1.320 nan 8.290 nan 0.000 0.576 204 G N -2.163 106.852 108.800 0.359 0.000 2.681 204 G HA2 0.546 4.535 3.960 0.048 0.000 0.220 204 G HA3 0.546 4.535 3.960 0.048 0.000 0.220 204 G C 1.057 176.181 174.900 0.372 0.000 1.353 204 G CA 0.782 46.071 45.100 0.316 0.000 0.872 204 G HN 2.999 nan 8.290 nan 0.000 0.557 205 G N -1.843 107.195 108.800 0.398 0.000 2.554 205 G HA2 0.700 4.689 3.960 0.048 0.000 0.306 205 G HA3 0.700 4.689 3.960 0.048 0.000 0.306 205 G C -1.481 173.664 174.900 0.407 0.000 1.320 205 G CA 0.070 45.389 45.100 0.365 0.000 0.800 205 G HN 1.569 nan 8.290 nan 0.000 0.481 206 I N -0.107 120.632 120.570 0.281 0.000 2.509 206 I HA 0.772 4.971 4.170 0.048 0.000 0.293 206 I C -1.003 175.211 176.117 0.162 0.000 1.020 206 I CA -1.118 60.325 61.300 0.237 0.000 1.088 206 I CB 1.958 40.055 38.000 0.161 0.000 1.267 206 I HN 0.477 nan 8.210 nan 0.000 0.430 207 V N 6.778 126.772 119.914 0.133 0.000 3.007 207 V HA 0.624 4.773 4.120 0.048 0.000 0.311 207 V C -1.110 175.034 176.094 0.083 0.000 1.120 207 V CA -0.708 61.618 62.300 0.043 0.000 0.980 207 V CB 2.310 33.998 31.823 -0.225 0.000 1.033 207 V HN 0.813 nan 8.190 nan 0.000 0.429 208 R N 3.859 124.369 120.500 0.018 0.000 2.255 208 R HA 0.638 5.007 4.340 0.048 0.000 0.326 208 R C -1.501 174.681 176.300 -0.197 0.000 0.986 208 R CA -0.259 55.824 56.100 -0.028 0.000 0.847 208 R CB 1.278 31.537 30.300 -0.069 0.000 1.111 208 R HN 0.518 nan 8.270 nan 0.000 0.452 209 V N 8.453 128.259 119.914 -0.180 0.000 2.461 209 V HA 0.260 4.409 4.120 0.048 0.000 0.275 209 V C -1.337 174.462 176.094 -0.492 0.000 1.047 209 V CA -1.410 60.582 62.300 -0.513 0.000 0.955 209 V CB 1.554 33.257 31.823 -0.199 0.000 0.988 209 V HN 0.862 nan 8.190 nan 0.000 0.471 210 P HA -0.061 nan 4.420 nan 0.000 0.230 210 P C 1.119 178.072 177.300 -0.578 0.000 1.158 210 P CA 1.027 63.745 63.100 -0.636 0.000 0.769 210 P CB 0.100 31.349 31.700 -0.751 0.000 0.807 211 F N -0.123 119.628 119.950 -0.332 0.000 2.661 211 F HA 0.043 4.601 4.527 0.051 0.000 0.298 211 F C 1.413 177.139 175.800 -0.123 0.000 1.137 211 F CA 0.304 58.190 58.000 -0.189 0.000 1.454 211 F CB -0.476 38.434 39.000 -0.150 0.000 1.103 211 F HN -0.233 nan 8.300 nan 0.000 0.577 212 S N 0.979 116.685 115.700 0.011 0.000 2.564 212 S HA 0.211 4.710 4.470 0.048 0.000 0.278 212 S C 0.549 175.114 174.600 -0.058 0.000 1.333 212 S CA -0.627 57.583 58.200 0.016 0.000 1.048 212 S CB 0.544 63.759 63.200 0.025 0.000 0.900 212 S HN 0.143 nan 8.310 nan 0.000 0.505 213 R N 1.797 122.277 120.500 -0.034 0.000 2.582 213 R HA 0.170 4.539 4.340 0.048 0.000 0.271 213 R C 0.819 177.043 176.300 -0.127 0.000 1.078 213 R CA -0.580 55.463 56.100 -0.095 0.000 1.127 213 R CB 0.232 30.494 30.300 -0.062 0.000 1.038 213 R HN 0.576 nan 8.270 nan 0.000 0.500 214 N N 0.434 118.973 118.700 -0.268 0.000 2.520 214 N HA -0.108 4.661 4.740 0.048 0.000 0.185 214 N C 1.035 176.548 175.510 0.004 0.000 1.068 214 N CA 1.111 53.958 53.050 -0.338 0.000 0.911 214 N CB 0.055 37.994 38.487 -0.914 0.000 0.961 214 N HN 0.506 nan 8.380 nan 0.000 0.446 215 S N -1.721 114.009 115.700 0.051 0.000 2.593 215 S HA 0.050 4.549 4.470 0.048 0.000 0.217 215 S C 0.912 175.825 174.600 0.522 0.000 0.966 215 S CA -0.217 58.187 58.200 0.340 0.000 0.914 215 S CB 0.293 63.619 63.200 0.210 0.000 0.776 215 S HN 0.133 nan 8.310 nan 0.000 0.523 216 T N 0.237 115.038 114.554 0.412 0.000 2.893 216 T HA 0.341 4.720 4.350 0.048 0.000 0.291 216 T C -0.394 174.405 174.700 0.165 0.000 1.028 216 T CA -0.647 61.700 62.100 0.412 0.000 0.995 216 T CB 1.332 70.343 68.868 0.238 0.000 1.051 216 T HN 0.228 nan 8.240 nan 0.000 0.470 217 H N 2.581 121.675 119.070 0.040 0.000 2.517 217 H HA 0.233 4.818 4.556 0.048 0.000 0.282 217 H C 0.625 175.909 175.328 -0.074 0.000 1.023 217 H CA -0.090 55.806 56.048 -0.253 0.000 1.169 217 H CB 0.244 29.855 29.762 -0.252 0.000 1.454 217 H HN 0.787 nan 8.280 nan 0.000 0.556 218 E N 0.890 121.160 120.200 0.117 0.000 2.568 218 E HA 0.056 4.435 4.350 0.048 0.000 0.262 218 E C -0.527 176.065 176.600 -0.014 0.000 0.961 218 E CA 0.435 56.843 56.400 0.013 0.000 0.945 218 E CB 0.881 30.567 29.700 -0.024 0.000 0.924 218 E HN 0.230 nan 8.360 nan 0.000 0.467 219 M N 1.880 121.418 119.600 -0.104 0.000 2.704 219 M HA 0.402 4.911 4.480 0.048 0.000 0.284 219 M C -1.529 174.638 176.300 -0.222 0.000 1.275 219 M CA -0.940 54.342 55.300 -0.031 0.000 0.811 219 M CB 2.140 34.774 32.600 0.056 0.000 1.741 219 M HN 0.487 nan 8.290 nan 0.000 0.458 220 Y N -0.007 120.355 120.300 0.102 0.000 2.350 220 Y HA 0.396 4.978 4.550 0.055 0.000 0.338 220 Y C -0.984 175.030 175.900 0.190 0.000 0.961 220 Y CA -0.676 57.509 58.100 0.140 0.000 1.100 220 Y CB 1.160 39.700 38.460 0.134 0.000 1.179 220 Y HN 0.393 nan 8.280 nan 0.000 0.454 221 Y N 6.056 126.447 120.300 0.153 0.000 2.404 221 Y HA 0.542 5.122 4.550 0.050 0.000 0.344 221 Y C -0.802 175.260 175.900 0.269 0.000 0.995 221 Y CA -1.767 56.431 58.100 0.164 0.000 1.201 221 Y CB -0.179 38.305 38.460 0.041 0.000 1.151 221 Y HN 0.485 nan 8.280 nan 0.000 0.517 222 I N 1.581 122.180 120.570 0.049 0.000 2.892 222 I HA 0.512 4.711 4.170 0.048 0.000 0.306 222 I C 0.610 176.381 176.117 -0.578 0.000 1.078 222 I CA -0.654 60.515 61.300 -0.218 0.000 1.032 222 I CB 1.899 39.895 38.000 -0.007 0.000 1.229 222 I HN 0.386 nan 8.210 nan 0.000 0.435 223 S N 1.254 116.330 115.700 -1.041 0.000 2.501 223 S HA 0.125 4.624 4.470 0.048 0.000 0.220 223 S C 1.518 175.924 174.600 -0.324 0.000 0.997 223 S CA 0.365 57.994 58.200 -0.952 0.000 0.919 223 S CB -0.491 62.013 63.200 -1.160 0.000 0.778 223 S HN 1.001 nan 8.310 nan 0.000 0.523 224 G N 0.599 109.277 108.800 -0.204 0.000 2.712 224 G HA2 0.554 4.543 3.960 0.048 0.000 0.212 224 G HA3 0.554 4.543 3.960 0.048 0.000 0.212 224 G C 0.240 175.095 174.900 -0.074 0.000 1.142 224 G CA 0.339 45.368 45.100 -0.120 0.000 0.789 224 G HN 0.824 nan 8.290 nan 0.000 0.535 225 A N -0.096 122.731 122.820 0.012 0.000 2.498 225 A HA 0.817 5.166 4.320 0.048 0.000 0.298 225 A C -0.617 177.030 177.584 0.105 0.000 1.075 225 A CA -0.872 51.197 52.037 0.052 0.000 0.714 225 A CB 1.484 20.559 19.000 0.125 0.000 1.299 225 A HN 0.152 nan 8.150 nan 0.000 0.407 226 R N 1.300 121.858 120.500 0.096 0.000 2.338 226 R HA 0.551 4.920 4.340 0.048 0.000 0.317 226 R C -1.074 175.300 176.300 0.122 0.000 0.968 226 R CA -0.548 55.624 56.100 0.119 0.000 0.849 226 R CB 1.464 31.821 30.300 0.095 0.000 1.128 226 R HN 0.923 nan 8.270 nan 0.000 0.448 227 N N 0.271 119.054 118.700 0.138 0.000 3.020 227 N HA 0.037 4.806 4.740 0.048 0.000 0.248 227 N C -1.458 174.110 175.510 0.097 0.000 1.480 227 N CA -1.009 52.116 53.050 0.126 0.000 0.874 227 N CB 0.662 39.240 38.487 0.152 0.000 1.433 227 N HN 0.269 nan 8.380 nan 0.000 0.530 228 N N 0.718 119.460 118.700 0.071 0.000 2.411 228 N HA 0.116 4.885 4.740 0.048 0.000 0.259 228 N C 0.733 176.237 175.510 -0.010 0.000 1.103 228 N CA -0.316 52.714 53.050 -0.034 0.000 0.954 228 N CB 0.337 38.708 38.487 -0.194 0.000 1.085 228 N HN 0.537 nan 8.380 nan 0.000 0.485 229 I N 3.110 123.669 120.570 -0.018 0.000 2.118 229 I HA -0.286 3.913 4.170 0.048 0.000 0.241 229 I C 2.105 178.221 176.117 -0.001 0.000 1.070 229 I CA 1.452 62.752 61.300 -0.001 0.000 1.327 229 I CB -1.637 36.343 38.000 -0.035 0.000 1.034 229 I HN 0.511 nan 8.210 nan 0.000 0.405 230 T N -0.119 114.404 114.554 -0.052 0.000 2.708 230 T HA -0.183 4.196 4.350 0.048 0.000 0.266 230 T C 1.845 176.605 174.700 0.101 0.000 1.037 230 T CA 1.508 63.602 62.100 -0.009 0.000 1.146 230 T CB -0.453 68.385 68.868 -0.050 0.000 0.865 230 T HN 0.301 nan 8.240 nan 0.000 0.435 231 H N 0.824 119.917 119.070 0.039 0.000 2.353 231 H HA 0.077 4.662 4.556 0.048 0.000 0.300 231 H C 2.322 177.678 175.328 0.047 0.000 1.090 231 H CA 1.010 57.082 56.048 0.041 0.000 1.327 231 H CB -0.463 29.324 29.762 0.043 0.000 1.383 231 H HN 0.238 nan 8.280 nan 0.000 0.508 232 M N -0.084 119.622 119.600 0.176 0.000 2.132 232 M HA -0.100 4.409 4.480 0.048 0.000 0.263 232 M C 2.572 178.936 176.300 0.107 0.000 1.065 232 M CA 0.705 56.082 55.300 0.128 0.000 1.122 232 M CB -0.950 31.722 32.600 0.120 0.000 1.365 232 M HN 0.055 nan 8.290 nan 0.000 0.411 233 V N 1.276 121.251 119.914 0.102 0.000 2.295 233 V HA -0.261 3.888 4.120 0.048 0.000 0.246 233 V C 2.233 178.405 176.094 0.131 0.000 1.049 233 V CA 1.646 64.013 62.300 0.112 0.000 1.024 233 V CB -0.897 30.956 31.823 0.051 0.000 0.648 233 V HN 0.434 nan 8.190 nan 0.000 0.447 234 N N 0.084 118.847 118.700 0.106 0.000 2.166 234 N HA -0.134 4.635 4.740 0.048 0.000 0.186 234 N C 1.900 177.447 175.510 0.061 0.000 1.019 234 N CA 1.896 54.999 53.050 0.089 0.000 0.856 234 N CB -0.526 38.014 38.487 0.088 0.000 0.993 234 N HN 0.475 nan 8.380 nan 0.000 0.426 235 T N 0.338 114.928 114.554 0.059 0.000 2.746 235 T HA -0.086 4.293 4.350 0.048 0.000 0.267 235 T C 1.926 176.620 174.700 -0.010 0.000 1.039 235 T CA 1.512 63.628 62.100 0.026 0.000 1.142 235 T CB -0.445 68.445 68.868 0.037 0.000 0.866 235 T HN 0.291 nan 8.240 nan 0.000 0.444 236 T N 1.787 116.337 114.554 -0.008 0.000 2.737 236 T HA -0.078 4.301 4.350 0.048 0.000 0.265 236 T C 2.449 177.011 174.700 -0.230 0.000 1.038 236 T CA 1.332 63.364 62.100 -0.114 0.000 1.144 236 T CB -0.439 68.373 68.868 -0.092 0.000 0.866 236 T HN 0.299 nan 8.240 nan 0.000 0.434 237 S N 1.043 116.691 115.700 -0.087 0.000 2.365 237 S HA -0.146 4.353 4.470 0.048 0.000 0.225 237 S C 2.179 176.732 174.600 -0.079 0.000 1.039 237 S CA 1.232 59.389 58.200 -0.073 0.000 1.033 237 S CB -0.233 63.039 63.200 0.120 0.000 0.887 237 S HN 0.442 nan 8.310 nan 0.000 0.447 238 R N 0.550 121.030 120.500 -0.034 0.000 2.075 238 R HA -0.027 4.342 4.340 0.048 0.000 0.232 238 R C 2.775 179.057 176.300 -0.030 0.000 1.126 238 R CA 1.318 57.408 56.100 -0.017 0.000 0.963 238 R CB -0.575 29.721 30.300 -0.005 0.000 0.858 238 R HN 0.361 nan 8.270 nan 0.000 0.435 239 S N 1.014 116.678 115.700 -0.060 0.000 2.359 239 S HA -0.137 4.362 4.470 0.048 0.000 0.223 239 S C 1.960 176.529 174.600 -0.052 0.000 1.039 239 S CA 1.240 59.401 58.200 -0.064 0.000 1.042 239 S CB -0.196 62.946 63.200 -0.097 0.000 0.915 239 S HN 0.227 nan 8.310 nan 0.000 0.439 240 L N 0.763 121.914 121.223 -0.120 0.000 2.083 240 L HA -0.079 4.290 4.340 0.048 0.000 0.209 240 L C 2.516 179.504 176.870 0.195 0.000 1.083 240 L CA 1.035 55.852 54.840 -0.039 0.000 0.752 240 L CB -0.546 41.243 42.059 -0.450 0.000 0.899 240 L HN 0.348 nan 8.230 nan 0.000 0.433 241 L N -0.985 120.306 121.223 0.114 0.000 2.017 241 L HA -0.173 4.196 4.340 0.048 0.000 0.208 241 L C 2.947 179.857 176.870 0.066 0.000 1.073 241 L CA 0.977 55.885 54.840 0.113 0.000 0.745 241 L CB -0.557 41.548 42.059 0.076 0.000 0.894 241 L HN 0.200 nan 8.230 nan 0.000 0.432 242 R N 0.408 120.936 120.500 0.047 0.000 2.096 242 R HA -0.170 4.199 4.340 0.048 0.000 0.240 242 R C 2.342 178.677 176.300 0.059 0.000 1.139 242 R CA 1.561 57.682 56.100 0.035 0.000 0.952 242 R CB -0.590 29.719 30.300 0.016 0.000 0.854 242 R HN 0.404 nan 8.270 nan 0.000 0.436 243 R N -0.174 120.389 120.500 0.106 0.000 2.152 243 R HA -0.023 4.346 4.340 0.048 0.000 0.232 243 R C 2.308 178.761 176.300 0.255 0.000 1.117 243 R CA 1.126 57.328 56.100 0.170 0.000 0.981 243 R CB -0.204 30.202 30.300 0.176 0.000 0.870 243 R HN 0.210 nan 8.270 nan 0.000 0.451 244 M N 0.107 119.806 119.600 0.165 0.000 2.200 244 M HA -0.131 4.378 4.480 0.048 0.000 0.265 244 M C 2.261 178.507 176.300 -0.091 0.000 1.066 244 M CA 1.819 57.013 55.300 -0.177 0.000 1.127 244 M CB 0.028 32.370 32.600 -0.431 0.000 1.379 244 M HN 0.190 nan 8.290 nan 0.000 0.420 245 T N -1.531 113.004 114.554 -0.032 0.000 3.014 245 T HA 0.000 4.379 4.350 0.048 0.000 0.263 245 T C 0.869 175.567 174.700 -0.004 0.000 1.078 245 T CA 0.480 62.565 62.100 -0.026 0.000 1.135 245 T CB 0.002 68.860 68.868 -0.018 0.000 0.895 245 T HN 0.355 nan 8.240 nan 0.000 0.480 246 R N 2.226 122.736 120.500 0.017 0.000 2.629 246 R HA 0.352 4.721 4.340 0.048 0.000 0.277 246 R C -2.918 173.407 176.300 0.042 0.000 1.637 246 R CA -1.600 54.513 56.100 0.022 0.000 1.663 246 R CB 1.448 31.756 30.300 0.015 0.000 1.228 246 R HN 0.373 nan 8.270 nan 0.000 0.632 247 P HA 0.042 nan 4.420 nan 0.000 0.282 247 P C 0.540 177.862 177.300 0.037 0.000 1.274 247 P CA -0.072 63.077 63.100 0.081 0.000 0.770 247 P CB 1.792 33.566 31.700 0.122 0.000 0.867 248 S N 2.307 118.018 115.700 0.018 0.000 2.428 248 S HA 0.057 4.556 4.470 0.048 0.000 0.230 248 S C 1.622 176.219 174.600 -0.004 0.000 1.014 248 S CA 0.756 58.957 58.200 0.000 0.000 0.957 248 S CB -1.303 61.889 63.200 -0.013 0.000 0.784 248 S HN 0.735 nan 8.310 nan 0.000 0.499 249 G N 0.941 109.737 108.800 -0.007 0.000 2.153 249 G HA2 -0.274 3.715 3.960 0.048 0.000 0.252 249 G HA3 -0.274 3.715 3.960 0.048 0.000 0.252 249 G C -0.127 174.754 174.900 -0.030 0.000 0.994 249 G CA 0.563 45.653 45.100 -0.017 0.000 0.698 249 G HN 0.693 nan 8.290 nan 0.000 0.521 250 K N -0.085 120.291 120.400 -0.040 0.000 2.507 250 K HA 0.679 5.028 4.320 0.048 0.000 0.251 250 K C 0.104 176.669 176.600 -0.058 0.000 0.943 250 K CA -0.082 56.181 56.287 -0.040 0.000 0.794 250 K CB 1.579 34.063 32.500 -0.027 0.000 1.188 250 K HN 0.540 nan 8.250 nan 0.000 0.428 251 A N 4.228 127.013 122.820 -0.058 0.000 2.302 251 A HA 0.505 4.854 4.320 0.048 0.000 0.285 251 A C -0.123 177.427 177.584 -0.058 0.000 1.105 251 A CA -0.629 51.365 52.037 -0.072 0.000 0.816 251 A CB 0.369 19.330 19.000 -0.064 0.000 1.067 251 A HN 0.597 nan 8.150 nan 0.000 0.489 252 I N 3.353 123.876 120.570 -0.078 0.000 2.291 252 I HA 0.156 4.355 4.170 0.048 0.000 0.290 252 I C -0.369 175.728 176.117 -0.034 0.000 1.050 252 I CA -0.355 60.911 61.300 -0.057 0.000 1.245 252 I CB 0.288 38.243 38.000 -0.074 0.000 1.405 252 I HN 0.301 nan 8.210 nan 0.000 0.478 253 I N 6.858 127.430 120.570 0.003 0.000 2.416 253 I HA 0.213 4.412 4.170 0.048 0.000 0.288 253 I C 0.770 176.925 176.117 0.064 0.000 1.051 253 I CA -0.133 61.191 61.300 0.040 0.000 1.375 253 I CB 0.214 38.237 38.000 0.040 0.000 1.407 253 I HN 0.664 nan 8.210 nan 0.000 0.516 254 E N 4.037 124.301 120.200 0.107 0.000 2.423 254 E HA 0.722 5.101 4.350 0.048 0.000 0.269 254 E C -0.158 176.523 176.600 0.134 0.000 0.948 254 E CA -1.219 55.256 56.400 0.126 0.000 0.802 254 E CB 1.196 30.990 29.700 0.157 0.000 1.339 254 E HN 0.510 nan 8.360 nan 0.000 0.445 255 G N 0.597 109.483 108.800 0.145 0.000 2.441 255 G HA2 0.086 4.075 3.960 0.048 0.000 0.243 255 G HA3 0.086 4.075 3.960 0.048 0.000 0.243 255 G C -0.227 174.703 174.900 0.050 0.000 1.281 255 G CA -0.111 45.091 45.100 0.171 0.000 0.854 255 G HN 0.519 nan 8.290 nan 0.000 0.560 256 D N -0.016 120.313 120.400 -0.118 0.000 2.369 256 D HA 0.081 4.750 4.640 0.048 0.000 0.241 256 D C 0.484 176.380 176.300 -0.673 0.000 1.271 256 D CA -0.331 53.400 54.000 -0.448 0.000 0.942 256 D CB 1.036 41.482 40.800 -0.590 0.000 1.129 256 D HN 0.088 nan 8.370 nan 0.000 0.476 257 V N 2.733 122.325 119.914 -0.536 0.000 2.415 257 V HA 0.141 4.290 4.120 0.048 0.000 0.267 257 V C -0.180 175.648 176.094 -0.443 0.000 1.042 257 V CA 0.027 62.129 62.300 -0.330 0.000 1.000 257 V CB -0.693 31.056 31.823 -0.123 0.000 1.015 257 V HN 0.262 nan 8.190 nan 0.000 0.478 258 F N 5.292 125.287 119.950 0.074 0.000 2.492 258 F HA 0.737 5.271 4.527 0.011 0.000 0.327 258 F C 0.086 175.914 175.800 0.047 0.000 1.079 258 F CA -0.884 57.145 58.000 0.049 0.000 0.967 258 F CB 1.515 40.536 39.000 0.036 0.000 1.169 258 F HN 0.199 nan 8.300 nan 0.000 0.472 259 L N 2.818 124.170 121.223 0.215 0.000 2.354 259 L HA 0.616 4.985 4.340 0.048 0.000 0.264 259 L C -2.392 174.521 176.870 0.073 0.000 1.008 259 L CA -2.106 52.799 54.840 0.109 0.000 0.819 259 L CB 2.244 44.350 42.059 0.078 0.000 1.339 259 L HN 0.381 nan 8.230 nan 0.000 0.420 260 P HA 0.251 nan 4.420 nan 0.000 0.272 260 P C -0.799 176.520 177.300 0.032 0.000 1.240 260 P CA -0.379 62.736 63.100 0.025 0.000 0.791 260 P CB 0.697 32.405 31.700 0.012 0.000 0.978 261 T N -2.995 111.578 114.554 0.031 0.000 2.926 261 T HA 0.780 5.159 4.350 0.048 0.000 0.289 261 T C 0.105 174.860 174.700 0.093 0.000 1.054 261 T CA -0.141 61.992 62.100 0.055 0.000 1.015 261 T CB 1.344 70.220 68.868 0.015 0.000 1.167 261 T HN 0.822 nan 8.240 nan 0.000 0.526 262 G N 0.817 109.730 108.800 0.187 0.000 2.592 262 G HA2 0.289 4.278 3.960 0.048 0.000 0.684 262 G HA3 0.289 4.278 3.960 0.048 0.000 0.684 262 G C -0.175 174.845 174.900 0.200 0.000 1.291 262 G CA -0.321 44.916 45.100 0.229 0.000 0.891 262 G HN 1.733 nan 8.290 nan 0.000 0.544 263 T N -1.417 113.169 114.554 0.053 0.000 2.828 263 T HA 0.716 5.095 4.350 0.048 0.000 0.290 263 T C 0.485 175.079 174.700 -0.176 0.000 1.019 263 T CA -0.091 61.849 62.100 -0.268 0.000 1.031 263 T CB 1.506 70.198 68.868 -0.293 0.000 1.001 263 T HN 0.758 nan 8.240 nan 0.000 0.531 264 R N 0.473 120.832 120.500 -0.235 0.000 2.740 264 R HA 0.605 4.974 4.340 0.048 0.000 0.282 264 R C -0.132 176.071 176.300 -0.161 0.000 0.969 264 R CA -0.759 55.248 56.100 -0.156 0.000 0.918 264 R CB 2.176 32.395 30.300 -0.135 0.000 1.175 264 R HN 0.688 nan 8.270 nan 0.000 0.464 265 S N 0.000 115.632 115.700 -0.113 0.000 2.498 265 S HA 0.000 4.499 4.470 0.048 0.000 0.327 265 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 265 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517