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 3df1_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 Q N 1.366 121.176 119.800 0.017 0.000 2.665 2 Q HA 0.843 5.183 4.340 -0.000 0.000 0.176 2 Q C -0.017 175.991 176.000 0.014 0.000 1.025 2 Q CA -0.834 54.976 55.803 0.012 0.000 0.953 2 Q CB 0.436 29.177 28.738 0.006 0.000 2.143 2 Q HN 0.670 nan 8.270 nan 0.000 0.464 3 K N -1.429 118.970 120.400 -0.001 0.000 7.330 3 K HA -0.074 4.246 4.320 -0.000 0.000 0.618 3 K C -1.412 175.181 176.600 -0.011 0.000 2.584 3 K CA 0.214 56.489 56.287 -0.020 0.000 1.988 3 K CB -0.786 31.708 32.500 -0.010 0.000 2.207 3 K HN 0.371 nan 8.250 nan 0.000 0.233 4 V N 3.230 123.123 119.914 -0.035 0.000 2.630 4 V HA 0.237 4.357 4.120 -0.000 0.000 0.305 4 V C -0.155 175.962 176.094 0.038 0.000 1.046 4 V CA -0.527 61.775 62.300 0.003 0.000 0.934 4 V CB 1.486 33.293 31.823 -0.025 0.000 1.003 4 V HN 0.689 nan 8.190 nan 0.000 0.451 5 H N 8.567 127.628 119.070 -0.014 0.000 3.184 5 H HA 0.141 4.697 4.556 0.000 0.000 0.274 5 H C -1.418 173.900 175.328 -0.015 0.000 0.962 5 H CA -0.787 55.265 56.048 0.007 0.000 1.441 5 H CB 1.252 31.058 29.762 0.073 0.000 1.518 5 H HN 0.575 nan 8.280 nan 0.000 0.539 6 P HA -0.220 nan 4.420 nan 0.000 0.215 6 P C 1.111 178.518 177.300 0.179 0.000 1.157 6 P CA 1.465 64.658 63.100 0.155 0.000 0.868 6 P CB 0.319 32.101 31.700 0.135 0.000 0.788 7 N N -0.184 118.722 118.700 0.343 0.000 2.443 7 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 7 N C 1.884 177.292 175.510 -0.170 0.000 1.037 7 N CA 1.529 54.638 53.050 0.099 0.000 0.896 7 N CB -0.726 37.873 38.487 0.188 0.000 0.959 7 N HN 0.140 nan 8.380 nan 0.000 0.442 8 G N -0.213 108.438 108.800 -0.248 0.000 2.447 8 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 8 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 8 G C 1.316 176.104 174.900 -0.187 0.000 1.184 8 G CA 0.224 45.131 45.100 -0.322 0.000 0.813 8 G HN 0.320 nan 8.290 nan 0.000 0.540 9 I N 0.764 121.282 120.570 -0.087 0.000 2.530 9 I HA -0.009 4.161 4.170 -0.000 0.000 0.257 9 I C 2.170 178.241 176.117 -0.078 0.000 1.179 9 I CA 0.797 62.058 61.300 -0.066 0.000 1.440 9 I CB -0.015 37.960 38.000 -0.041 0.000 1.087 9 I HN 0.021 nan 8.210 nan 0.000 0.440 10 R N -0.660 119.787 120.500 -0.089 0.000 2.393 10 R HA 0.243 4.583 4.340 -0.000 0.000 0.244 10 R C 1.749 177.949 176.300 -0.167 0.000 0.920 10 R CA -0.096 55.953 56.100 -0.084 0.000 1.076 10 R CB -0.026 30.254 30.300 -0.033 0.000 1.119 10 R HN 0.343 nan 8.270 nan 0.000 0.524 11 L N -0.150 120.896 121.223 -0.295 0.000 2.447 11 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 11 L C 2.064 178.662 176.870 -0.452 0.000 1.148 11 L CA 1.132 55.621 54.840 -0.584 0.000 0.808 11 L CB -0.292 41.224 42.059 -0.905 0.000 0.928 11 L HN 0.362 nan 8.230 nan 0.000 0.448 12 G N 0.313 109.008 108.800 -0.176 0.000 2.417 12 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 12 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 12 G C 0.817 175.733 174.900 0.025 0.000 1.187 12 G CA 0.435 45.530 45.100 -0.008 0.000 0.804 12 G HN 0.186 nan 8.290 nan 0.000 0.534 13 I N -2.278 118.290 120.570 -0.003 0.000 3.145 13 I HA 0.517 4.687 4.170 -0.000 0.000 0.313 13 I C 1.396 177.517 176.117 0.005 0.000 1.122 13 I CA -0.389 60.922 61.300 0.017 0.000 0.987 13 I CB 1.283 39.298 38.000 0.025 0.000 1.236 13 I HN 0.907 nan 8.210 nan 0.000 0.453 14 V N -1.165 118.761 119.914 0.019 0.000 1.811 14 V HA -0.288 3.832 4.120 -0.000 0.000 0.070 14 V C -0.180 175.919 176.094 0.009 0.000 0.464 14 V CA 2.368 64.680 62.300 0.020 0.000 1.436 14 V CB -2.499 29.342 31.823 0.030 0.000 1.695 14 V HN 1.130 nan 8.190 nan 0.000 0.836 15 K N 1.398 121.793 120.400 -0.009 0.000 2.513 15 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 15 K C -2.556 174.025 176.600 -0.032 0.000 0.939 15 K CA -1.324 54.944 56.287 -0.032 0.000 0.793 15 K CB 2.413 34.871 32.500 -0.071 0.000 1.241 15 K HN 0.429 nan 8.250 nan 0.000 0.431 16 P HA 0.138 nan 4.420 nan 0.000 0.276 16 P C -0.632 176.698 177.300 0.051 0.000 1.244 16 P CA -0.529 62.607 63.100 0.060 0.000 0.801 16 P CB 0.622 32.358 31.700 0.059 0.000 1.006 17 W N 2.493 123.798 121.300 0.008 0.000 2.311 17 W HA 0.093 4.753 4.660 0.000 0.000 0.310 17 W C 0.862 177.393 176.519 0.020 0.000 1.274 17 W CA -0.035 57.312 57.345 0.004 0.000 1.215 17 W CB 0.424 29.880 29.460 -0.006 0.000 1.227 17 W HN 0.465 nan 8.180 nan 0.000 0.523 18 N N 1.896 120.724 118.700 0.213 0.000 2.635 18 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 18 N C -0.454 175.215 175.510 0.264 0.000 1.155 18 N CA 0.932 54.088 53.050 0.177 0.000 0.927 18 N CB 0.113 38.662 38.487 0.104 0.000 0.976 18 N HN 0.164 nan 8.380 nan 0.000 0.448 19 S N -1.298 114.618 115.700 0.360 0.000 2.388 19 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 19 S C -1.267 173.422 174.600 0.150 0.000 0.987 19 S CA -0.818 57.587 58.200 0.342 0.000 0.993 19 S CB 0.166 63.624 63.200 0.431 0.000 1.207 19 S HN 0.095 nan 8.310 nan 0.000 0.425 20 T N 6.437 121.105 114.554 0.190 0.000 2.772 20 T HA 0.808 5.158 4.350 -0.000 0.000 0.288 20 T C -1.020 173.785 174.700 0.175 0.000 0.994 20 T CA -0.196 61.900 62.100 -0.007 0.000 0.951 20 T CB 0.311 69.213 68.868 0.058 0.000 0.933 20 T HN 0.781 nan 8.240 nan 0.000 0.447 21 W N 3.632 124.930 121.300 -0.003 0.000 3.524 21 W HA 0.415 5.075 4.660 -0.000 0.000 0.287 21 W C -2.561 174.027 176.519 0.114 0.000 1.247 21 W CA -1.858 55.522 57.345 0.058 0.000 1.197 21 W CB 0.007 29.494 29.460 0.044 0.000 1.323 21 W HN 0.597 nan 8.180 nan 0.000 0.567 22 F N 2.668 122.775 119.950 0.261 0.000 2.403 22 F HA 0.798 5.325 4.527 -0.000 0.000 0.326 22 F C -0.311 175.734 175.800 0.409 0.000 1.081 22 F CA 0.119 58.223 58.000 0.173 0.000 1.041 22 F CB 1.599 40.639 39.000 0.067 0.000 1.234 22 F HN 0.695 nan 8.300 nan 0.000 0.503 23 A N 4.152 126.483 122.820 -0.814 0.000 2.528 23 A HA 0.247 4.567 4.320 -0.000 0.000 0.306 23 A C -1.321 175.936 177.584 -0.545 0.000 1.042 23 A CA -0.982 50.881 52.037 -0.291 0.000 0.950 23 A CB 0.006 19.263 19.000 0.429 0.000 1.374 23 A HN 0.707 nan 8.150 nan 0.000 0.387 24 N N 1.035 119.482 118.700 -0.422 0.000 2.307 24 N HA 0.068 4.808 4.740 -0.000 0.000 0.230 24 N C 1.628 177.093 175.510 -0.074 0.000 1.297 24 N CA 1.057 53.972 53.050 -0.224 0.000 0.884 24 N CB 0.596 39.090 38.487 0.012 0.000 1.115 24 N HN 0.688 nan 8.380 nan 0.000 0.436 25 T N 1.554 116.062 114.554 -0.076 0.000 2.649 25 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 25 T C 1.784 176.527 174.700 0.072 0.000 1.036 25 T CA 2.198 64.300 62.100 0.003 0.000 1.157 25 T CB -0.196 68.662 68.868 -0.016 0.000 0.861 25 T HN 0.664 nan 8.240 nan 0.000 0.445 26 K N 1.746 122.175 120.400 0.049 0.000 2.077 26 K HA -0.256 4.064 4.320 -0.000 0.000 0.213 26 K C 1.835 178.475 176.600 0.067 0.000 1.051 26 K CA 2.199 58.518 56.287 0.052 0.000 0.929 26 K CB -0.350 32.176 32.500 0.042 0.000 0.715 26 K HN 0.462 nan 8.250 nan 0.000 0.451 27 E N -0.612 119.640 120.200 0.085 0.000 2.473 27 E HA 0.102 4.452 4.350 -0.000 0.000 0.204 27 E C 1.523 178.204 176.600 0.135 0.000 0.994 27 E CA -0.241 56.208 56.400 0.081 0.000 0.945 27 E CB -0.309 29.423 29.700 0.053 0.000 0.990 27 E HN 0.200 nan 8.360 nan 0.000 0.493 28 F N 2.507 122.473 119.950 0.027 0.000 2.120 28 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 28 F C 2.247 178.105 175.800 0.096 0.000 1.095 28 F CA 1.633 59.682 58.000 0.082 0.000 1.249 28 F CB -0.408 38.574 39.000 -0.029 0.000 0.995 28 F HN 0.125 nan 8.300 nan 0.000 0.480 29 A N -0.328 122.588 122.820 0.160 0.000 1.933 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 29 A C 1.742 179.330 177.584 0.007 0.000 1.175 29 A CA 2.230 54.309 52.037 0.069 0.000 0.628 29 A CB -0.937 18.112 19.000 0.082 0.000 0.814 29 A HN 0.499 nan 8.150 nan 0.000 0.444 30 D N -0.821 119.585 120.400 0.009 0.000 2.201 30 D HA -0.033 4.607 4.640 -0.000 0.000 0.209 30 D C 1.590 177.856 176.300 -0.057 0.000 0.961 30 D CA 0.874 54.865 54.000 -0.015 0.000 0.861 30 D CB -0.340 40.455 40.800 -0.009 0.000 0.997 30 D HN 0.357 nan 8.370 nan 0.000 0.486 31 N N 0.118 118.767 118.700 -0.085 0.000 2.334 31 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 31 N C 1.470 176.863 175.510 -0.195 0.000 1.016 31 N CA 0.528 53.444 53.050 -0.222 0.000 0.879 31 N CB -0.047 38.270 38.487 -0.284 0.000 0.965 31 N HN 0.176 nan 8.380 nan 0.000 0.438 32 L N -0.299 120.875 121.223 -0.082 0.000 2.072 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 32 L C 1.943 178.828 176.870 0.026 0.000 1.079 32 L CA 0.943 55.773 54.840 -0.016 0.000 0.752 32 L CB -0.307 41.691 42.059 -0.102 0.000 0.906 32 L HN 0.140 nan 8.230 nan 0.000 0.436 33 D N -0.195 120.215 120.400 0.016 0.000 2.104 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 33 D C 2.322 178.684 176.300 0.102 0.000 0.994 33 D CA 1.702 55.753 54.000 0.085 0.000 0.830 33 D CB 0.084 40.919 40.800 0.057 0.000 0.959 33 D HN 0.308 nan 8.370 nan 0.000 0.452 34 S N 0.002 115.703 115.700 0.001 0.000 2.370 34 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 34 S C 1.786 176.370 174.600 -0.026 0.000 1.033 34 S CA 1.605 59.780 58.200 -0.043 0.000 1.011 34 S CB -0.602 62.522 63.200 -0.127 0.000 0.852 34 S HN 0.123 nan 8.310 nan 0.000 0.457 35 D N 0.570 120.959 120.400 -0.019 0.000 2.158 35 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 35 D C 1.429 177.811 176.300 0.138 0.000 0.995 35 D CA 1.194 55.218 54.000 0.039 0.000 0.846 35 D CB -0.341 40.527 40.800 0.113 0.000 0.941 35 D HN 0.450 nan 8.370 nan 0.000 0.456 36 F N 1.564 121.520 119.950 0.009 0.000 2.074 36 F HA -0.033 4.494 4.527 -0.000 0.000 0.293 36 F C 1.898 177.721 175.800 0.040 0.000 1.116 36 F CA 1.260 59.277 58.000 0.029 0.000 1.212 36 F CB -0.302 38.714 39.000 0.026 0.000 0.998 36 F HN -0.215 nan 8.300 nan 0.000 0.471 37 K N 0.246 120.618 120.400 -0.046 0.000 2.052 37 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 37 K C 1.984 178.534 176.600 -0.083 0.000 1.053 37 K CA 2.716 58.933 56.287 -0.116 0.000 0.934 37 K CB -1.137 31.352 32.500 -0.018 0.000 0.717 37 K HN 0.436 nan 8.250 nan 0.000 0.450 38 V N -0.966 118.911 119.914 -0.062 0.000 2.379 38 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 38 V C 2.205 178.295 176.094 -0.007 0.000 1.044 38 V CA 1.121 63.398 62.300 -0.039 0.000 1.036 38 V CB -0.669 31.117 31.823 -0.061 0.000 0.664 38 V HN 0.186 nan 8.190 nan 0.000 0.453 39 R N 1.268 121.753 120.500 -0.025 0.000 2.094 39 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 39 R C 2.650 178.920 176.300 -0.050 0.000 1.137 39 R CA 2.667 58.764 56.100 -0.005 0.000 0.943 39 R CB -0.570 29.762 30.300 0.052 0.000 0.850 39 R HN 0.905 nan 8.270 nan 0.000 0.433 40 Q N -1.017 118.674 119.800 -0.182 0.000 2.124 40 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 40 Q C 1.791 177.716 176.000 -0.125 0.000 0.977 40 Q CA 1.613 57.288 55.803 -0.212 0.000 0.850 40 Q CB -0.611 27.852 28.738 -0.459 0.000 0.901 40 Q HN 0.347 nan 8.270 nan 0.000 0.429 41 Y N 1.065 121.262 120.300 -0.171 0.000 2.097 41 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 41 Y C 2.081 177.933 175.900 -0.079 0.000 1.152 41 Y CA 1.417 59.449 58.100 -0.115 0.000 1.136 41 Y CB -0.065 38.332 38.460 -0.105 0.000 0.975 41 Y HN 0.131 nan 8.280 nan 0.000 0.498 42 L N -0.671 120.623 121.223 0.120 0.000 2.131 42 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 42 L C 2.184 179.062 176.870 0.013 0.000 1.092 42 L CA 2.005 56.882 54.840 0.061 0.000 0.759 42 L CB -1.860 40.225 42.059 0.043 0.000 0.903 42 L HN 0.306 nan 8.230 nan 0.000 0.435 43 T N -0.500 114.047 114.554 -0.012 0.000 2.708 43 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 43 T C 1.974 176.644 174.700 -0.051 0.000 1.037 43 T CA 1.579 63.661 62.100 -0.031 0.000 1.146 43 T CB 0.004 68.847 68.868 -0.043 0.000 0.865 43 T HN 0.282 nan 8.240 nan 0.000 0.435 44 K N 1.020 121.369 120.400 -0.086 0.000 2.025 44 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 44 K C 2.155 178.711 176.600 -0.073 0.000 1.049 44 K CA 1.397 57.621 56.287 -0.104 0.000 0.933 44 K CB -0.070 32.321 32.500 -0.183 0.000 0.714 44 K HN 0.369 nan 8.250 nan 0.000 0.438 45 E N 0.033 120.202 120.200 -0.053 0.000 2.204 45 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 45 E C 0.316 176.911 176.600 -0.009 0.000 0.990 45 E CA 0.489 56.881 56.400 -0.014 0.000 0.821 45 E CB 0.240 29.964 29.700 0.040 0.000 0.750 45 E HN 0.170 nan 8.360 nan 0.000 0.477 46 L N 0.111 121.327 121.223 -0.011 0.000 3.096 46 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 46 L C 0.948 177.808 176.870 -0.017 0.000 1.311 46 L CA -0.043 54.791 54.840 -0.009 0.000 0.943 46 L CB -0.326 41.733 42.059 0.001 0.000 1.348 46 L HN -0.006 nan 8.230 nan 0.000 0.562 47 A N 1.803 124.607 122.820 -0.027 0.000 1.829 47 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 47 A C 2.010 179.578 177.584 -0.027 0.000 1.207 47 A CA 1.571 53.588 52.037 -0.033 0.000 0.622 47 A CB -0.236 18.739 19.000 -0.040 0.000 0.846 47 A HN 0.512 nan 8.150 nan 0.000 0.447 48 K N 0.601 120.987 120.400 -0.024 0.000 2.574 48 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 48 K C 1.524 178.115 176.600 -0.015 0.000 1.035 48 K CA 1.190 57.465 56.287 -0.020 0.000 0.982 48 K CB -0.617 31.872 32.500 -0.019 0.000 0.795 48 K HN 0.337 nan 8.250 nan 0.000 0.491 49 A N 1.365 124.177 122.820 -0.013 0.000 2.131 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 49 A C 0.964 178.545 177.584 -0.005 0.000 1.158 49 A CA 1.185 53.218 52.037 -0.007 0.000 0.665 49 A CB -0.443 18.555 19.000 -0.004 0.000 0.795 49 A HN 0.502 nan 8.150 nan 0.000 0.460 50 S N -2.361 113.334 115.700 -0.009 0.000 3.672 50 S HA -0.152 4.318 4.470 -0.000 0.000 0.319 50 S C 0.191 174.791 174.600 0.000 0.000 1.151 50 S CA 0.514 58.710 58.200 -0.008 0.000 0.911 50 S CB -2.609 60.587 63.200 -0.006 0.000 0.939 50 S HN 1.349 nan 8.310 nan 0.000 0.524 51 V N 0.964 120.880 119.914 0.004 0.000 2.963 51 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 51 V C 1.171 177.274 176.094 0.015 0.000 1.077 51 V CA 1.191 63.503 62.300 0.020 0.000 1.124 51 V CB 1.855 33.693 31.823 0.025 0.000 0.987 51 V HN 0.589 nan 8.190 nan 0.000 0.487 52 S N 4.970 120.690 115.700 0.032 0.000 2.783 52 S HA 0.349 4.819 4.470 -0.000 0.000 0.205 52 S C 0.966 175.566 174.600 0.000 0.000 0.910 52 S CA 0.106 58.310 58.200 0.007 0.000 0.861 52 S CB 0.007 63.211 63.200 0.006 0.000 0.830 52 S HN 0.832 nan 8.310 nan 0.000 0.630 53 R N -0.023 120.483 120.500 0.009 0.000 2.873 53 R HA 0.695 5.035 4.340 -0.000 0.000 0.264 53 R C -1.602 174.757 176.300 0.098 0.000 1.026 53 R CA -0.649 55.440 56.100 -0.018 0.000 1.002 53 R CB 1.605 31.799 30.300 -0.175 0.000 1.174 53 R HN 0.514 nan 8.270 nan 0.000 0.488 54 I N 3.242 123.872 120.570 0.100 0.000 2.603 54 I HA 0.225 4.395 4.170 -0.000 0.000 0.276 54 I C -1.320 174.887 176.117 0.150 0.000 1.133 54 I CA -0.734 60.660 61.300 0.156 0.000 1.070 54 I CB 1.362 39.423 38.000 0.102 0.000 1.215 54 I HN 0.307 nan 8.210 nan 0.000 0.487 55 V N 7.282 127.317 119.914 0.201 0.000 2.924 55 V HA 0.307 4.427 4.120 -0.000 0.000 0.305 55 V C 0.370 176.562 176.094 0.164 0.000 1.073 55 V CA -0.003 62.413 62.300 0.193 0.000 1.098 55 V CB 1.461 33.424 31.823 0.234 0.000 1.000 55 V HN 0.507 nan 8.190 nan 0.000 0.484 56 I N 2.848 123.529 120.570 0.185 0.000 2.517 56 I HA 0.355 4.525 4.170 -0.000 0.000 0.280 56 I C -0.264 175.951 176.117 0.163 0.000 1.061 56 I CA -0.245 61.131 61.300 0.127 0.000 1.091 56 I CB 1.288 39.338 38.000 0.083 0.000 1.205 56 I HN 0.650 nan 8.210 nan 0.000 0.459 57 E N 6.168 126.436 120.200 0.113 0.000 2.197 57 E HA 0.444 4.794 4.350 -0.000 0.000 0.281 57 E C -0.507 176.096 176.600 0.005 0.000 0.995 57 E CA -0.757 55.727 56.400 0.139 0.000 0.808 57 E CB 1.648 31.425 29.700 0.128 0.000 1.093 57 E HN 0.416 nan 8.360 nan 0.000 0.394 58 R N 3.860 124.350 120.500 -0.017 0.000 2.505 58 R HA 0.219 4.559 4.340 -0.000 0.000 0.284 58 R C -1.984 174.327 176.300 0.019 0.000 1.324 58 R CA -1.336 54.690 56.100 -0.123 0.000 1.432 58 R CB 0.617 30.652 30.300 -0.442 0.000 1.107 58 R HN 0.450 nan 8.270 nan 0.000 0.587 59 P HA -0.002 nan 4.420 nan 0.000 0.330 59 P C -0.225 177.098 177.300 0.039 0.000 1.434 59 P CA -0.191 62.942 63.100 0.055 0.000 0.873 59 P CB 0.359 32.083 31.700 0.040 0.000 2.146 60 A N 0.145 122.982 122.820 0.029 0.000 2.797 60 A HA 0.157 4.477 4.320 -0.000 0.000 0.296 60 A C 0.495 178.080 177.584 0.002 0.000 1.580 60 A CA -0.120 51.930 52.037 0.022 0.000 1.277 60 A CB -1.188 17.823 19.000 0.020 0.000 1.101 60 A HN 0.397 nan 8.150 nan 0.000 0.562 61 K N -0.126 120.268 120.400 -0.009 0.000 3.160 61 K HA -0.151 4.169 4.320 -0.000 0.000 0.280 61 K C 0.032 176.608 176.600 -0.041 0.000 1.154 61 K CA 1.397 57.666 56.287 -0.029 0.000 0.822 61 K CB -2.454 30.034 32.500 -0.020 0.000 1.239 61 K HN 0.980 nan 8.250 nan 0.000 0.489 62 S N -0.350 115.325 115.700 -0.041 0.000 2.671 62 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 62 S C 0.084 174.646 174.600 -0.064 0.000 1.116 62 S CA -1.134 57.040 58.200 -0.044 0.000 0.912 62 S CB 2.456 65.642 63.200 -0.023 0.000 1.130 62 S HN 0.209 nan 8.310 nan 0.000 0.501 63 I N 1.035 121.568 120.570 -0.061 0.000 2.497 63 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 63 I C 0.787 176.882 176.117 -0.036 0.000 1.060 63 I CA -0.811 60.447 61.300 -0.070 0.000 1.071 63 I CB 1.880 39.822 38.000 -0.097 0.000 1.216 63 I HN 0.497 nan 8.210 nan 0.000 0.442 64 R N 3.897 124.391 120.500 -0.011 0.000 2.070 64 R HA -0.028 4.312 4.340 -0.000 0.000 0.233 64 R C 1.011 177.314 176.300 0.005 0.000 1.137 64 R CA 1.718 57.822 56.100 0.008 0.000 0.945 64 R CB -0.172 30.149 30.300 0.036 0.000 0.845 64 R HN 0.604 nan 8.270 nan 0.000 0.430 65 V N 0.512 120.435 119.914 0.015 0.000 5.487 65 V HA -0.277 3.843 4.120 -0.000 0.000 0.302 65 V C -0.248 175.863 176.094 0.027 0.000 0.511 65 V CA 1.250 63.562 62.300 0.021 0.000 0.684 65 V CB -3.046 28.774 31.823 -0.005 0.000 0.458 65 V HN 0.414 nan 8.190 nan 0.000 1.195 66 T N 2.698 117.277 114.554 0.042 0.000 2.902 66 T HA 0.467 4.816 4.350 -0.000 0.000 0.301 66 T C 0.224 174.934 174.700 0.017 0.000 1.012 66 T CA 0.385 62.484 62.100 -0.001 0.000 1.151 66 T CB 0.726 69.600 68.868 0.010 0.000 0.946 66 T HN 0.481 nan 8.240 nan 0.000 0.542 67 I N 3.025 123.551 120.570 -0.074 0.000 2.493 67 I HA 0.332 4.502 4.170 -0.000 0.000 0.298 67 I C 0.313 176.341 176.117 -0.147 0.000 0.998 67 I CA -0.942 60.359 61.300 0.002 0.000 1.137 67 I CB 1.565 39.571 38.000 0.009 0.000 1.310 67 I HN 0.641 nan 8.210 nan 0.000 0.445 68 H N 3.445 122.523 119.070 0.014 0.000 2.418 68 H HA 0.214 4.770 4.556 -0.000 0.000 0.238 68 H C -0.320 175.010 175.328 0.003 0.000 1.403 68 H CA -0.285 55.769 56.048 0.010 0.000 1.419 68 H CB 1.300 31.070 29.762 0.013 0.000 1.463 68 H HN 0.532 nan 8.280 nan 0.000 0.515 69 T N -0.123 114.474 114.554 0.071 0.000 2.928 69 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 69 T C 1.316 176.034 174.700 0.029 0.000 1.008 69 T CA 0.048 62.173 62.100 0.043 0.000 1.057 69 T CB 1.460 70.340 68.868 0.020 0.000 1.018 69 T HN 0.543 nan 8.240 nan 0.000 0.493 70 A N 3.536 126.368 122.820 0.019 0.000 1.872 70 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 70 A C 1.718 179.305 177.584 0.005 0.000 1.187 70 A CA 0.764 52.808 52.037 0.011 0.000 0.614 70 A CB -0.210 18.793 19.000 0.005 0.000 0.826 70 A HN 0.744 nan 8.150 nan 0.000 0.442 71 R N 0.665 121.166 120.500 0.002 0.000 2.666 71 R HA 0.203 4.543 4.340 -0.000 0.000 0.275 71 R C -2.034 174.265 176.300 -0.002 0.000 1.266 71 R CA -1.701 54.399 56.100 -0.001 0.000 1.401 71 R CB 0.776 31.074 30.300 -0.003 0.000 1.145 71 R HN 0.287 nan 8.270 nan 0.000 0.581 72 P HA -0.087 nan 4.420 nan 0.000 0.217 72 P C 1.210 178.505 177.300 -0.008 0.000 1.151 72 P CA 1.266 64.361 63.100 -0.008 0.000 0.828 72 P CB 0.200 31.893 31.700 -0.011 0.000 0.788 73 G N 0.584 109.380 108.800 -0.007 0.000 2.503 73 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 73 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 73 G C 1.496 176.392 174.900 -0.007 0.000 1.131 73 G CA 0.679 45.775 45.100 -0.007 0.000 0.756 73 G HN 0.281 nan 8.290 nan 0.000 0.572 74 I N 0.681 121.247 120.570 -0.006 0.000 2.716 74 I HA 0.046 4.216 4.170 -0.000 0.000 0.259 74 I C 2.271 178.384 176.117 -0.006 0.000 1.172 74 I CA 0.358 61.654 61.300 -0.006 0.000 1.478 74 I CB 0.272 38.269 38.000 -0.006 0.000 1.104 74 I HN 0.007 nan 8.210 nan 0.000 0.439 75 V N 1.433 121.344 119.914 -0.006 0.000 3.444 75 V HA -0.099 4.021 4.120 -0.000 0.000 0.271 75 V C 1.884 177.973 176.094 -0.007 0.000 1.188 75 V CA 0.757 63.054 62.300 -0.006 0.000 1.168 75 V CB -1.003 30.816 31.823 -0.006 0.000 0.810 75 V HN 0.266 nan 8.190 nan 0.000 0.500 76 I N -0.224 120.342 120.570 -0.008 0.000 3.649 76 I HA 0.589 4.759 4.170 -0.000 0.000 0.234 76 I C 1.275 177.387 176.117 -0.007 0.000 1.053 76 I CA 1.458 62.753 61.300 -0.009 0.000 1.538 76 I CB -1.225 36.769 38.000 -0.009 0.000 1.445 76 I HN 0.385 nan 8.210 nan 0.000 0.464 77 G N 1.761 110.557 108.800 -0.007 0.000 2.466 77 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.316 77 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.316 77 G C -0.496 174.400 174.900 -0.006 0.000 1.270 77 G CA -0.320 44.776 45.100 -0.006 0.000 0.982 77 G HN 0.567 nan 8.290 nan 0.000 0.506 78 K N 0.498 120.895 120.400 -0.005 0.000 2.319 78 K HA 0.418 4.738 4.320 -0.000 0.000 0.277 78 K C 0.791 177.388 176.600 -0.006 0.000 1.111 78 K CA 0.729 57.013 56.287 -0.005 0.000 1.093 78 K CB -0.055 32.443 32.500 -0.005 0.000 0.910 78 K HN 0.875 nan 8.250 nan 0.000 0.452 79 K N 1.236 121.632 120.400 -0.006 0.000 3.445 79 K HA -0.262 4.058 4.320 -0.000 0.000 0.316 79 K C 0.533 177.128 176.600 -0.007 0.000 1.278 79 K CA 1.198 57.481 56.287 -0.006 0.000 0.976 79 K CB -1.619 30.878 32.500 -0.006 0.000 1.238 79 K HN 1.120 nan 8.250 nan 0.000 0.430 80 G N 0.672 109.468 108.800 -0.007 0.000 2.467 80 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.226 80 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.226 80 G C 0.114 175.009 174.900 -0.008 0.000 1.162 80 G CA 0.286 45.381 45.100 -0.008 0.000 0.838 80 G HN 0.184 nan 8.290 nan 0.000 0.498 81 E N 0.704 120.900 120.200 -0.007 0.000 1.997 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 81 E C 1.911 178.507 176.600 -0.006 0.000 1.011 81 E CA 1.918 58.315 56.400 -0.006 0.000 0.847 81 E CB -0.083 29.614 29.700 -0.005 0.000 0.787 81 E HN 0.283 nan 8.360 nan 0.000 0.472 82 D N 0.016 120.413 120.400 -0.005 0.000 2.221 82 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 82 D C 2.086 178.382 176.300 -0.007 0.000 0.982 82 D CA 1.112 55.109 54.000 -0.004 0.000 0.857 82 D CB -0.210 40.588 40.800 -0.002 0.000 0.934 82 D HN 0.112 nan 8.370 nan 0.000 0.475 83 V N 1.746 121.654 119.914 -0.009 0.000 2.220 83 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 83 V C 2.455 178.540 176.094 -0.014 0.000 1.053 83 V CA 1.882 64.174 62.300 -0.012 0.000 1.019 83 V CB -0.389 31.427 31.823 -0.012 0.000 0.646 83 V HN 0.139 nan 8.190 nan 0.000 0.455 84 E N -0.513 119.678 120.200 -0.014 0.000 2.208 84 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 84 E C 2.101 178.691 176.600 -0.017 0.000 0.988 84 E CA 0.903 57.293 56.400 -0.016 0.000 0.828 84 E CB -0.183 29.508 29.700 -0.015 0.000 0.763 84 E HN 0.610 nan 8.360 nan 0.000 0.478 85 K N 0.951 121.343 120.400 -0.013 0.000 1.963 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 85 K C 2.313 178.905 176.600 -0.013 0.000 1.045 85 K CA 1.171 57.452 56.287 -0.010 0.000 0.954 85 K CB -0.250 32.248 32.500 -0.003 0.000 0.732 85 K HN 0.006 nan 8.250 nan 0.000 0.442 86 L N 1.260 122.478 121.223 -0.008 0.000 2.013 86 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 86 L C 2.937 179.789 176.870 -0.029 0.000 1.073 86 L CA 1.564 56.400 54.840 -0.008 0.000 0.753 86 L CB -0.890 41.169 42.059 0.000 0.000 0.890 86 L HN 0.389 nan 8.230 nan 0.000 0.432 87 R N 1.256 121.739 120.500 -0.029 0.000 2.096 87 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 87 R C 2.219 178.489 176.300 -0.051 0.000 1.139 87 R CA 2.001 58.078 56.100 -0.037 0.000 0.952 87 R CB -0.535 29.747 30.300 -0.030 0.000 0.854 87 R HN 0.278 nan 8.270 nan 0.000 0.436 88 K N 0.762 121.134 120.400 -0.047 0.000 2.032 88 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 88 K C 2.166 178.716 176.600 -0.083 0.000 1.048 88 K CA 1.926 58.180 56.287 -0.055 0.000 0.927 88 K CB -0.442 32.032 32.500 -0.043 0.000 0.712 88 K HN 0.181 nan 8.250 nan 0.000 0.441 89 V N 1.325 121.181 119.914 -0.097 0.000 2.220 89 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 89 V C 2.687 178.659 176.094 -0.204 0.000 1.056 89 V CA 2.172 64.370 62.300 -0.170 0.000 1.016 89 V CB -1.001 30.709 31.823 -0.189 0.000 0.639 89 V HN 0.078 nan 8.190 nan 0.000 0.446 90 V N 0.823 120.639 119.914 -0.163 0.000 2.231 90 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 90 V C 2.849 178.863 176.094 -0.133 0.000 1.058 90 V CA 2.575 64.786 62.300 -0.148 0.000 1.022 90 V CB -1.603 30.161 31.823 -0.098 0.000 0.640 90 V HN 0.607 nan 8.190 nan 0.000 0.445 91 A N -0.511 122.246 122.820 -0.104 0.000 1.986 91 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 91 A C 2.203 179.730 177.584 -0.096 0.000 1.171 91 A CA 2.283 54.267 52.037 -0.089 0.000 0.640 91 A CB -0.640 18.319 19.000 -0.069 0.000 0.811 91 A HN 0.677 nan 8.150 nan 0.000 0.451 92 D N -0.338 119.994 120.400 -0.113 0.000 2.162 92 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 92 D C 1.884 178.105 176.300 -0.133 0.000 0.964 92 D CA 0.987 54.920 54.000 -0.112 0.000 0.847 92 D CB -0.096 40.633 40.800 -0.117 0.000 0.988 92 D HN 0.481 nan 8.370 nan 0.000 0.480 93 I N 0.953 121.412 120.570 -0.186 0.000 2.361 93 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 93 I C 2.241 178.278 176.117 -0.133 0.000 1.133 93 I CA 1.112 62.294 61.300 -0.198 0.000 1.413 93 I CB -0.044 37.778 38.000 -0.296 0.000 1.073 93 I HN -0.002 nan 8.210 nan 0.000 0.424 94 A N -0.444 122.301 122.820 -0.125 0.000 2.348 94 A HA 0.455 4.775 4.320 -0.000 0.000 0.224 94 A C 1.780 179.307 177.584 -0.094 0.000 1.227 94 A CA 0.675 52.645 52.037 -0.111 0.000 0.885 94 A CB -0.095 18.828 19.000 -0.127 0.000 0.933 94 A HN 0.493 nan 8.150 nan 0.000 0.506 95 G N -0.392 108.357 108.800 -0.086 0.000 4.655 95 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 95 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 95 G C 0.890 175.752 174.900 -0.064 0.000 1.403 95 G CA 0.846 45.905 45.100 -0.068 0.000 0.931 95 G HN 1.810 nan 8.290 nan 0.000 0.654 96 V N 1.196 121.070 119.914 -0.067 0.000 3.287 96 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 96 V C -1.416 174.642 176.094 -0.060 0.000 1.103 96 V CA -0.727 61.538 62.300 -0.059 0.000 1.159 96 V CB 0.577 32.363 31.823 -0.062 0.000 1.036 96 V HN 0.675 nan 8.190 nan 0.000 0.487 97 P HA 0.351 nan 4.420 nan 0.000 0.267 97 P C -0.476 176.794 177.300 -0.051 0.000 1.205 97 P CA 0.319 63.391 63.100 -0.046 0.000 0.765 97 P CB 0.940 32.619 31.700 -0.034 0.000 0.828 98 A N 3.673 126.460 122.820 -0.054 0.000 2.350 98 A HA 0.652 4.972 4.320 -0.000 0.000 0.318 98 A C -0.208 177.351 177.584 -0.043 0.000 1.132 98 A CA -0.396 51.608 52.037 -0.055 0.000 0.811 98 A CB 1.301 20.259 19.000 -0.070 0.000 1.313 98 A HN 0.470 nan 8.150 nan 0.000 0.454 99 Q N -0.732 119.046 119.800 -0.037 0.000 3.304 99 Q HA 0.859 5.199 4.340 -0.000 0.000 0.269 99 Q C -0.900 175.084 176.000 -0.026 0.000 1.025 99 Q CA -0.488 55.299 55.803 -0.028 0.000 0.836 99 Q CB 1.750 30.476 28.738 -0.020 0.000 1.831 99 Q HN 0.890 nan 8.270 nan 0.000 0.455 100 I N 0.246 120.803 120.570 -0.021 0.000 2.696 100 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 100 I C -2.293 173.809 176.117 -0.024 0.000 1.702 100 I CA -0.395 60.893 61.300 -0.020 0.000 1.070 100 I CB 1.091 39.078 38.000 -0.021 0.000 1.569 100 I HN 0.599 nan 8.210 nan 0.000 0.455 101 N N 7.017 125.698 118.700 -0.032 0.000 2.312 101 N HA 0.702 5.442 4.740 -0.000 0.000 0.296 101 N C -1.346 174.119 175.510 -0.075 0.000 1.193 101 N CA -0.511 52.510 53.050 -0.048 0.000 0.773 101 N CB 2.449 40.906 38.487 -0.051 0.000 1.435 101 N HN 0.364 nan 8.380 nan 0.000 0.484 102 I N 0.620 121.142 120.570 -0.081 0.000 2.693 102 I HA 0.667 4.837 4.170 -0.000 0.000 0.303 102 I C -0.143 175.893 176.117 -0.135 0.000 1.025 102 I CA -0.739 60.503 61.300 -0.096 0.000 1.086 102 I CB 1.790 39.758 38.000 -0.054 0.000 1.268 102 I HN 0.630 nan 8.210 nan 0.000 0.440 103 A N 3.967 126.686 122.820 -0.168 0.000 2.371 103 A HA 0.633 4.953 4.320 -0.000 0.000 0.311 103 A C -0.204 177.351 177.584 -0.049 0.000 1.068 103 A CA -0.562 51.381 52.037 -0.156 0.000 0.744 103 A CB 1.071 19.854 19.000 -0.362 0.000 1.239 103 A HN 0.737 nan 8.150 nan 0.000 0.435 104 E N 0.078 120.267 120.200 -0.018 0.000 3.473 104 E HA 0.403 4.753 4.350 -0.000 0.000 0.309 104 E C -0.617 175.999 176.600 0.028 0.000 1.502 104 E CA 0.435 56.837 56.400 0.004 0.000 1.525 104 E CB 0.507 30.208 29.700 0.003 0.000 1.183 104 E HN 0.979 nan 8.360 nan 0.000 0.757 105 V N -0.102 119.826 119.914 0.024 0.000 2.610 105 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 105 V C -0.699 175.405 176.094 0.017 0.000 1.055 105 V CA -1.048 61.269 62.300 0.029 0.000 0.902 105 V CB 1.071 32.909 31.823 0.025 0.000 1.030 105 V HN 0.693 nan 8.190 nan 0.000 0.448 106 R N 3.250 123.760 120.500 0.017 0.000 2.606 106 R HA 0.409 4.749 4.340 -0.000 0.000 0.276 106 R C -0.289 176.012 176.300 0.002 0.000 1.416 106 R CA -0.301 55.803 56.100 0.007 0.000 1.064 106 R CB -0.418 29.885 30.300 0.006 0.000 1.117 106 R HN 0.822 nan 8.270 nan 0.000 0.543 107 K N 1.529 121.929 120.400 0.001 0.000 6.536 107 K HA -0.110 4.210 4.320 -0.000 0.000 0.703 107 K C -2.003 174.595 176.600 -0.003 0.000 1.892 107 K CA 0.262 56.548 56.287 -0.002 0.000 1.651 107 K CB -0.420 32.076 32.500 -0.005 0.000 1.852 107 K HN 0.415 nan 8.250 nan 0.000 0.324 108 P HA -0.202 nan 4.420 nan 0.000 0.218 108 P C 0.434 177.728 177.300 -0.010 0.000 1.149 108 P CA 1.368 64.465 63.100 -0.005 0.000 0.817 108 P CB 0.227 31.924 31.700 -0.004 0.000 0.785 109 E N -0.374 119.821 120.200 -0.008 0.000 2.463 109 E HA -0.030 4.320 4.350 -0.000 0.000 0.201 109 E C 0.939 177.532 176.600 -0.011 0.000 1.045 109 E CA 0.471 56.865 56.400 -0.009 0.000 0.872 109 E CB -0.462 29.234 29.700 -0.006 0.000 0.797 109 E HN 0.326 nan 8.360 nan 0.000 0.538 110 L N 1.069 122.284 121.223 -0.012 0.000 2.999 110 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 110 L C -0.715 176.145 176.870 -0.016 0.000 1.320 110 L CA -0.426 54.406 54.840 -0.014 0.000 0.913 110 L CB 0.509 42.558 42.059 -0.016 0.000 1.296 110 L HN -0.038 nan 8.230 nan 0.000 0.546 111 D N -0.864 119.524 120.400 -0.020 0.000 2.927 111 D HA 0.525 5.165 4.640 -0.000 0.000 0.219 111 D C 0.543 176.816 176.300 -0.045 0.000 1.248 111 D CA -0.104 53.879 54.000 -0.028 0.000 0.861 111 D CB 1.834 42.619 40.800 -0.025 0.000 1.677 111 D HN 0.071 nan 8.370 nan 0.000 0.511 112 A N 3.606 126.390 122.820 -0.060 0.000 1.848 112 A HA -0.114 4.206 4.320 -0.000 0.000 0.211 112 A C 1.836 179.349 177.584 -0.119 0.000 1.225 112 A CA 2.109 54.082 52.037 -0.107 0.000 0.637 112 A CB -0.827 18.090 19.000 -0.138 0.000 0.867 112 A HN 0.699 nan 8.150 nan 0.000 0.463 113 K N -0.342 119.984 120.400 -0.123 0.000 2.081 113 K HA -0.245 4.075 4.320 -0.000 0.000 0.222 113 K C 1.797 178.349 176.600 -0.080 0.000 1.055 113 K CA 2.426 58.648 56.287 -0.108 0.000 0.954 113 K CB -0.916 31.537 32.500 -0.079 0.000 0.732 113 K HN 0.487 nan 8.250 nan 0.000 0.458 114 L N -0.397 120.792 121.223 -0.057 0.000 1.944 114 L HA -0.273 4.067 4.340 -0.000 0.000 0.218 114 L C 2.377 179.220 176.870 -0.045 0.000 1.075 114 L CA 1.934 56.749 54.840 -0.041 0.000 0.767 114 L CB -0.887 41.156 42.059 -0.027 0.000 0.890 114 L HN 0.109 nan 8.230 nan 0.000 0.434 115 V N -0.001 119.886 119.914 -0.046 0.000 2.380 115 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 115 V C 2.636 178.699 176.094 -0.053 0.000 1.063 115 V CA 1.878 64.153 62.300 -0.041 0.000 1.055 115 V CB -1.079 30.721 31.823 -0.038 0.000 0.657 115 V HN 0.544 nan 8.190 nan 0.000 0.455 116 A N 0.129 122.900 122.820 -0.082 0.000 1.821 116 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 116 A C 2.014 179.553 177.584 -0.075 0.000 1.216 116 A CA 2.003 53.980 52.037 -0.099 0.000 0.615 116 A CB -1.049 17.856 19.000 -0.159 0.000 0.862 116 A HN 0.477 nan 8.150 nan 0.000 0.450 117 D N -0.638 119.716 120.400 -0.078 0.000 2.280 117 D HA -0.121 4.519 4.640 -0.000 0.000 0.206 117 D C 2.135 178.404 176.300 -0.051 0.000 0.988 117 D CA 1.432 55.392 54.000 -0.066 0.000 0.886 117 D CB -0.162 40.600 40.800 -0.063 0.000 0.914 117 D HN 0.396 nan 8.370 nan 0.000 0.473 118 S N -0.710 114.964 115.700 -0.042 0.000 2.362 118 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 118 S C 1.936 176.524 174.600 -0.021 0.000 1.032 118 S CA 0.128 58.310 58.200 -0.030 0.000 0.973 118 S CB -0.214 62.971 63.200 -0.025 0.000 0.849 118 S HN 0.111 nan 8.310 nan 0.000 0.465 119 I N 2.241 122.800 120.570 -0.018 0.000 2.194 119 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 119 I C 2.621 178.742 176.117 0.007 0.000 1.093 119 I CA 2.282 63.581 61.300 -0.001 0.000 1.355 119 I CB -0.775 37.227 38.000 0.004 0.000 1.046 119 I HN 0.604 nan 8.210 nan 0.000 0.413 120 T N -2.820 111.730 114.554 -0.007 0.000 2.746 120 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 120 T C 2.041 176.733 174.700 -0.014 0.000 1.039 120 T CA 1.547 63.643 62.100 -0.006 0.000 1.142 120 T CB -0.994 67.854 68.868 -0.033 0.000 0.866 120 T HN 0.318 nan 8.240 nan 0.000 0.444 121 S N 2.107 117.791 115.700 -0.026 0.000 2.380 121 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 121 S C 2.263 176.856 174.600 -0.011 0.000 1.043 121 S CA 1.592 59.776 58.200 -0.027 0.000 1.038 121 S CB -0.554 62.629 63.200 -0.027 0.000 0.872 121 S HN 0.639 nan 8.310 nan 0.000 0.456 122 Q N 0.681 120.481 119.800 0.001 0.000 2.050 122 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 122 Q C 2.314 178.332 176.000 0.029 0.000 0.980 122 Q CA 1.211 57.023 55.803 0.014 0.000 0.840 122 Q CB -0.564 28.185 28.738 0.017 0.000 0.898 122 Q HN 0.520 nan 8.270 nan 0.000 0.424 123 L N 0.709 121.957 121.223 0.042 0.000 1.971 123 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 123 L C 2.233 179.121 176.870 0.030 0.000 1.072 123 L CA 1.617 56.498 54.840 0.067 0.000 0.758 123 L CB -0.736 41.370 42.059 0.079 0.000 0.889 123 L HN 0.223 nan 8.230 nan 0.000 0.433 124 E N -0.156 120.040 120.200 -0.006 0.000 2.209 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 124 E C 2.119 178.708 176.600 -0.018 0.000 0.993 124 E CA 0.669 57.049 56.400 -0.034 0.000 0.819 124 E CB -0.122 29.550 29.700 -0.046 0.000 0.745 124 E HN 0.289 nan 8.360 nan 0.000 0.477 125 R N 0.866 121.365 120.500 -0.002 0.000 2.328 125 R HA -0.016 4.324 4.340 -0.000 0.000 0.206 125 R C -0.441 175.869 176.300 0.017 0.000 0.990 125 R CA 0.051 56.153 56.100 0.003 0.000 1.085 125 R CB 0.022 30.324 30.300 0.003 0.000 0.998 125 R HN -0.056 nan 8.270 nan 0.000 0.484 126 R N -0.464 120.053 120.500 0.028 0.000 3.144 126 R HA -0.122 4.218 4.340 -0.000 0.000 0.255 126 R C -0.565 175.770 176.300 0.060 0.000 0.949 126 R CA 1.001 57.132 56.100 0.051 0.000 0.649 126 R CB -2.713 27.613 30.300 0.042 0.000 1.229 126 R HN 0.282 nan 8.270 nan 0.000 0.440 127 V N -2.407 117.550 119.914 0.072 0.000 3.046 127 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 127 V C 0.853 177.008 176.094 0.101 0.000 1.104 127 V CA -1.559 60.780 62.300 0.066 0.000 1.006 127 V CB 2.079 33.927 31.823 0.043 0.000 1.058 127 V HN 0.150 nan 8.190 nan 0.000 0.440 128 M N 3.649 123.294 119.600 0.075 0.000 2.427 128 M HA 0.205 4.685 4.480 -0.000 0.000 0.345 128 M C 0.638 176.978 176.300 0.066 0.000 1.653 128 M CA 0.175 55.530 55.300 0.092 0.000 1.138 128 M CB -0.649 31.955 32.600 0.007 0.000 1.995 128 M HN 0.824 nan 8.290 nan 0.000 0.459 129 F N 1.981 121.961 119.950 0.050 0.000 2.147 129 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 129 F C 2.001 177.830 175.800 0.048 0.000 1.084 129 F CA 1.637 59.673 58.000 0.060 0.000 1.268 129 F CB -0.524 38.521 39.000 0.075 0.000 1.009 129 F HN 0.494 nan 8.300 nan 0.000 0.486 130 R N 0.500 120.199 120.500 -1.336 0.000 2.093 130 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 130 R C 2.261 178.306 176.300 -0.425 0.000 1.101 130 R CA 1.081 56.547 56.100 -1.057 0.000 0.979 130 R CB -0.658 28.987 30.300 -1.092 0.000 0.877 130 R HN 0.221 nan 8.270 nan 0.000 0.441 131 R N 0.336 120.669 120.500 -0.278 0.000 2.115 131 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 131 R C 2.040 178.290 176.300 -0.084 0.000 1.133 131 R CA 2.343 58.362 56.100 -0.135 0.000 0.935 131 R CB -1.068 29.189 30.300 -0.071 0.000 0.853 131 R HN 0.341 nan 8.270 nan 0.000 0.433 132 A N 0.008 122.792 122.820 -0.060 0.000 1.884 132 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 132 A C 2.310 179.894 177.584 0.001 0.000 1.197 132 A CA 2.187 54.214 52.037 -0.016 0.000 0.637 132 A CB -0.661 18.343 19.000 0.006 0.000 0.827 132 A HN 0.432 nan 8.150 nan 0.000 0.450 133 M N -0.993 118.600 119.600 -0.012 0.000 2.163 133 M HA -0.262 4.218 4.480 -0.000 0.000 0.258 133 M C 2.396 178.788 176.300 0.154 0.000 1.071 133 M CA 2.507 57.845 55.300 0.064 0.000 1.093 133 M CB -0.343 32.283 32.600 0.044 0.000 1.285 133 M HN 0.509 nan 8.290 nan 0.000 0.420 134 K N -0.223 120.256 120.400 0.132 0.000 2.103 134 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 134 K C 2.006 178.693 176.600 0.145 0.000 1.048 134 K CA 1.615 58.067 56.287 0.275 0.000 0.930 134 K CB -0.060 32.492 32.500 0.086 0.000 0.716 134 K HN 0.112 nan 8.250 nan 0.000 0.444 135 R N 0.445 120.982 120.500 0.061 0.000 2.103 135 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 135 R C 2.200 178.520 176.300 0.033 0.000 1.132 135 R CA 2.062 58.183 56.100 0.035 0.000 0.925 135 R CB -0.731 29.577 30.300 0.013 0.000 0.842 135 R HN 0.312 nan 8.270 nan 0.000 0.430 136 A N -0.233 122.604 122.820 0.029 0.000 1.903 136 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 136 A C 2.343 179.932 177.584 0.009 0.000 1.191 136 A CA 2.215 54.261 52.037 0.015 0.000 0.638 136 A CB -0.988 18.020 19.000 0.013 0.000 0.823 136 A HN 0.245 nan 8.150 nan 0.000 0.451 137 V N -0.543 119.380 119.914 0.015 0.000 2.237 137 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 137 V C 2.722 178.804 176.094 -0.020 0.000 1.046 137 V CA 2.293 64.573 62.300 -0.033 0.000 1.007 137 V CB -0.991 30.762 31.823 -0.115 0.000 0.638 137 V HN 0.539 nan 8.190 nan 0.000 0.445 138 Q N 0.681 120.490 119.800 0.015 0.000 1.985 138 Q HA -0.220 4.120 4.340 -0.000 0.000 0.207 138 Q C 2.059 178.062 176.000 0.005 0.000 0.996 138 Q CA 2.360 58.172 55.803 0.016 0.000 0.851 138 Q CB -1.010 27.749 28.738 0.036 0.000 0.921 138 Q HN 0.760 nan 8.270 nan 0.000 0.418 139 N N -0.454 118.250 118.700 0.007 0.000 2.137 139 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 139 N C 1.551 177.059 175.510 -0.004 0.000 1.017 139 N CA 0.879 53.931 53.050 0.002 0.000 0.859 139 N CB -0.140 38.348 38.487 0.002 0.000 1.002 139 N HN 0.288 nan 8.380 nan 0.000 0.428 140 A N 1.077 123.893 122.820 -0.006 0.000 1.854 140 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 140 A C 2.108 179.685 177.584 -0.011 0.000 1.192 140 A CA 1.114 53.145 52.037 -0.010 0.000 0.611 140 A CB -0.507 18.487 19.000 -0.010 0.000 0.832 140 A HN 0.133 nan 8.150 nan 0.000 0.442 141 M N -0.374 119.216 119.600 -0.016 0.000 2.346 141 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 141 M C 1.927 178.221 176.300 -0.010 0.000 1.064 141 M CA 1.333 56.623 55.300 -0.016 0.000 1.083 141 M CB -0.580 32.002 32.600 -0.029 0.000 1.399 141 M HN 0.511 nan 8.290 nan 0.000 0.435 142 R N -0.917 119.579 120.500 -0.007 0.000 2.052 142 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 142 R C 1.582 177.878 176.300 -0.006 0.000 1.149 142 R CA 0.759 56.856 56.100 -0.005 0.000 0.962 142 R CB -0.228 30.071 30.300 -0.001 0.000 0.856 142 R HN 0.256 nan 8.270 nan 0.000 0.433 143 L N 0.720 121.938 121.223 -0.007 0.000 2.642 143 L HA 0.017 4.357 4.340 -0.000 0.000 0.236 143 L C 1.112 177.974 176.870 -0.013 0.000 1.169 143 L CA 1.723 56.558 54.840 -0.009 0.000 0.851 143 L CB -0.929 41.124 42.059 -0.009 0.000 0.968 143 L HN 0.664 nan 8.230 nan 0.000 0.453 144 G N -2.127 106.664 108.800 -0.015 0.000 2.247 144 G HA2 0.349 4.309 3.960 -0.000 0.000 0.229 144 G HA3 0.349 4.309 3.960 -0.000 0.000 0.229 144 G C -0.596 174.289 174.900 -0.025 0.000 1.345 144 G CA -0.211 44.876 45.100 -0.022 0.000 1.100 144 G HN 0.739 nan 8.290 nan 0.000 0.473 145 A N -1.277 121.517 122.820 -0.044 0.000 2.435 145 A HA 0.106 4.426 4.320 -0.000 0.000 0.686 145 A C 0.697 178.267 177.584 -0.023 0.000 0.138 145 A CA 1.694 53.698 52.037 -0.055 0.000 0.025 145 A CB -1.053 17.934 19.000 -0.022 0.000 3.974 145 A HN 1.596 nan 8.150 nan 0.000 0.548 146 K N 0.627 121.011 120.400 -0.026 0.000 2.361 146 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 146 K C 0.917 177.681 176.600 0.274 0.000 1.032 146 K CA 0.893 57.255 56.287 0.125 0.000 1.048 146 K CB 0.657 33.260 32.500 0.170 0.000 0.842 146 K HN 1.565 nan 8.250 nan 0.000 0.526 147 G N 0.961 109.920 108.800 0.264 0.000 2.667 147 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 147 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 147 G C -2.043 172.943 174.900 0.143 0.000 1.467 147 G CA -0.540 44.684 45.100 0.207 0.000 0.852 147 G HN 0.064 nan 8.290 nan 0.000 0.521 148 I N 0.116 120.719 120.570 0.054 0.000 2.710 148 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 148 I C -1.736 174.372 176.117 -0.015 0.000 1.318 148 I CA -0.938 60.391 61.300 0.047 0.000 1.045 148 I CB 2.157 40.158 38.000 0.003 0.000 1.307 148 I HN 0.493 nan 8.210 nan 0.000 0.424 149 K N 7.371 127.826 120.400 0.091 0.000 2.572 149 K HA 0.581 4.901 4.320 -0.000 0.000 0.244 149 K C -1.873 174.845 176.600 0.196 0.000 0.965 149 K CA -0.503 55.799 56.287 0.026 0.000 0.943 149 K CB 1.615 34.093 32.500 -0.037 0.000 1.154 149 K HN 0.458 nan 8.250 nan 0.000 0.447 150 V N 3.162 123.084 119.914 0.013 0.000 2.539 150 V HA 0.431 4.551 4.120 -0.000 0.000 0.292 150 V C -0.239 175.934 176.094 0.131 0.000 1.045 150 V CA -0.477 61.871 62.300 0.081 0.000 0.945 150 V CB 1.484 33.346 31.823 0.064 0.000 0.993 150 V HN 0.802 nan 8.190 nan 0.000 0.464 151 E N 2.754 123.091 120.200 0.229 0.000 2.321 151 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 151 E C -2.229 174.544 176.600 0.289 0.000 0.910 151 E CA -0.440 56.180 56.400 0.367 0.000 0.770 151 E CB 2.499 32.571 29.700 0.620 0.000 1.225 151 E HN 0.431 nan 8.360 nan 0.000 0.417 152 V N 3.507 123.604 119.914 0.305 0.000 2.444 152 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 152 V C 0.749 176.989 176.094 0.244 0.000 1.022 152 V CA -0.662 61.789 62.300 0.251 0.000 0.850 152 V CB 1.066 33.057 31.823 0.279 0.000 0.992 152 V HN 0.818 nan 8.190 nan 0.000 0.426 153 S N 4.315 120.130 115.700 0.191 0.000 2.647 153 S HA 0.353 4.823 4.470 -0.000 0.000 0.251 153 S C 1.025 175.695 174.600 0.117 0.000 1.320 153 S CA 0.154 58.446 58.200 0.153 0.000 0.968 153 S CB -0.064 63.212 63.200 0.126 0.000 1.005 153 S HN 1.234 nan 8.310 nan 0.000 0.576 154 G N -1.169 107.679 108.800 0.080 0.000 2.680 154 G HA2 0.276 4.236 3.960 -0.000 0.000 0.274 154 G HA3 0.276 4.236 3.960 -0.000 0.000 0.274 154 G C 0.240 175.166 174.900 0.044 0.000 1.292 154 G CA -0.270 44.855 45.100 0.042 0.000 1.007 154 G HN 0.725 nan 8.290 nan 0.000 0.578 155 R N -2.650 117.850 120.500 -0.001 0.000 3.989 155 R HA -0.147 4.193 4.340 -0.000 0.000 0.377 155 R C 0.559 176.816 176.300 -0.070 0.000 1.158 155 R CA 0.573 56.673 56.100 0.000 0.000 1.035 155 R CB -2.393 28.024 30.300 0.194 0.000 1.557 155 R HN 0.517 nan 8.270 nan 0.000 0.551 156 L N 0.667 121.789 121.223 -0.168 0.000 2.584 156 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 156 L C 1.770 178.309 176.870 -0.550 0.000 1.195 156 L CA 1.310 55.896 54.840 -0.423 0.000 0.920 156 L CB 0.190 41.806 42.059 -0.739 0.000 1.173 156 L HN 0.547 nan 8.230 nan 0.000 0.489 157 G N 2.394 110.946 108.800 -0.413 0.000 2.168 157 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 157 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 157 G C 0.912 175.517 174.900 -0.492 0.000 0.977 157 G CA 0.359 45.266 45.100 -0.321 0.000 0.659 157 G HN 1.502 nan 8.290 nan 0.000 0.533 158 G N -1.001 107.277 108.800 -0.869 0.000 2.198 158 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 158 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 158 G C 0.766 175.293 174.900 -0.623 0.000 1.025 158 G CA 1.068 45.296 45.100 -1.453 0.000 0.769 158 G HN 2.321 nan 8.290 nan 0.000 0.507 159 A N -0.469 122.110 122.820 -0.400 0.000 2.483 159 A HA 0.563 4.883 4.320 -0.000 0.000 0.238 159 A C 1.292 178.768 177.584 -0.181 0.000 1.070 159 A CA 0.997 52.889 52.037 -0.242 0.000 0.770 159 A CB 0.253 19.133 19.000 -0.199 0.000 1.008 159 A HN 0.541 nan 8.150 nan 0.000 0.497 160 E N 0.236 120.360 120.200 -0.127 0.000 2.171 160 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 160 E C -0.439 176.121 176.600 -0.067 0.000 0.997 160 E CA 1.073 57.423 56.400 -0.084 0.000 0.810 160 E CB -0.169 29.494 29.700 -0.061 0.000 0.738 160 E HN 0.621 nan 8.360 nan 0.000 0.467 161 I N 0.784 121.311 120.570 -0.072 0.000 2.330 161 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 161 I C -0.065 176.014 176.117 -0.063 0.000 1.025 161 I CA -0.353 60.914 61.300 -0.055 0.000 1.197 161 I CB 1.304 39.276 38.000 -0.047 0.000 1.358 161 I HN -0.120 nan 8.210 nan 0.000 0.467 162 A N 6.684 129.477 122.820 -0.046 0.000 2.531 162 A HA 0.580 4.900 4.320 -0.000 0.000 0.236 162 A C 0.267 177.832 177.584 -0.033 0.000 1.062 162 A CA 0.060 52.075 52.037 -0.037 0.000 0.760 162 A CB 0.011 19.008 19.000 -0.005 0.000 0.995 162 A HN 0.768 nan 8.150 nan 0.000 0.501 163 R N 0.403 120.883 120.500 -0.033 0.000 2.566 163 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 163 R C -0.650 175.662 176.300 0.020 0.000 1.071 163 R CA -0.250 55.839 56.100 -0.017 0.000 0.915 163 R CB 0.462 30.739 30.300 -0.037 0.000 1.228 163 R HN 0.460 nan 8.270 nan 0.000 0.449 164 T N 0.852 115.435 114.554 0.049 0.000 2.897 164 T HA 0.266 4.616 4.350 -0.000 0.000 0.294 164 T C -0.140 174.656 174.700 0.161 0.000 1.004 164 T CA -0.124 62.045 62.100 0.114 0.000 1.106 164 T CB 0.780 69.713 68.868 0.109 0.000 0.949 164 T HN 0.638 nan 8.240 nan 0.000 0.520 165 E N 2.751 123.117 120.200 0.276 0.000 3.837 165 E HA 0.564 4.914 4.350 -0.000 0.000 0.280 165 E C -0.216 176.703 176.600 0.532 0.000 1.282 165 E CA -0.413 56.206 56.400 0.365 0.000 1.431 165 E CB 0.649 30.619 29.700 0.451 0.000 1.509 165 E HN 0.760 nan 8.360 nan 0.000 0.728 166 W N -1.750 119.665 121.300 0.192 0.000 4.427 166 W HA 0.216 4.876 4.660 -0.000 0.000 0.398 166 W C -0.964 175.723 176.519 0.279 0.000 3.353 166 W CA -0.257 57.207 57.345 0.198 0.000 1.165 166 W CB 0.304 29.855 29.460 0.151 0.000 2.071 166 W HN 0.247 nan 8.180 nan 0.000 0.407 167 Y N 2.731 123.041 120.300 0.016 0.000 2.580 167 Y HA -0.026 4.524 4.550 -0.000 0.000 0.023 167 Y C -0.559 175.156 175.900 -0.308 0.000 1.784 167 Y CA 0.704 58.734 58.100 -0.117 0.000 1.367 167 Y CB -0.415 38.035 38.460 -0.018 0.000 2.018 167 Y HN 0.322 nan 8.280 nan 0.000 0.264 168 R N 4.459 124.629 120.500 -0.551 0.000 2.736 168 R HA 0.506 4.846 4.340 -0.000 0.000 0.250 168 R C -1.684 174.368 176.300 -0.413 0.000 1.098 168 R CA -0.337 55.461 56.100 -0.503 0.000 0.978 168 R CB 1.643 31.633 30.300 -0.517 0.000 1.263 168 R HN 0.782 nan 8.270 nan 0.000 0.460 169 E N 0.850 120.851 120.200 -0.331 0.000 2.320 169 E HA 0.699 5.049 4.350 -0.000 0.000 0.264 169 E C -0.492 176.039 176.600 -0.115 0.000 0.923 169 E CA -0.238 56.033 56.400 -0.216 0.000 0.796 169 E CB 1.764 31.331 29.700 -0.220 0.000 1.262 169 E HN 0.960 nan 8.360 nan 0.000 0.428 170 G N 1.136 109.895 108.800 -0.069 0.000 2.860 170 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.553 170 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.553 170 G C -0.734 174.144 174.900 -0.037 0.000 1.439 170 G CA -0.369 44.722 45.100 -0.016 0.000 0.879 170 G HN 0.596 nan 8.290 nan 0.000 0.545 171 R N -0.823 119.663 120.500 -0.023 0.000 2.248 171 R HA 0.494 4.834 4.340 -0.000 0.000 0.328 171 R C -0.335 175.802 176.300 -0.272 0.000 1.067 171 R CA -0.670 55.345 56.100 -0.143 0.000 0.924 171 R CB 1.124 31.325 30.300 -0.165 0.000 1.013 171 R HN 0.504 nan 8.270 nan 0.000 0.454 172 V N 4.866 124.626 119.914 -0.256 0.000 2.233 172 V HA 0.191 4.311 4.120 -0.000 0.000 0.261 172 V C -1.767 174.147 176.094 -0.299 0.000 1.076 172 V CA -1.464 60.683 62.300 -0.254 0.000 1.001 172 V CB 0.761 32.497 31.823 -0.145 0.000 1.206 172 V HN 0.831 nan 8.190 nan 0.000 0.468 173 P HA 0.130 nan 4.420 nan 0.000 0.249 173 P C 0.964 178.180 177.300 -0.140 0.000 1.737 173 P CA 0.024 62.960 63.100 -0.274 0.000 1.128 173 P CB 0.931 32.424 31.700 -0.345 0.000 1.942 174 L N 1.189 122.349 121.223 -0.106 0.000 2.353 174 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 174 L C 2.014 178.867 176.870 -0.029 0.000 1.133 174 L CA 1.297 56.095 54.840 -0.071 0.000 0.798 174 L CB -0.329 41.618 42.059 -0.187 0.000 0.922 174 L HN 0.303 nan 8.230 nan 0.000 0.445 175 H N -0.907 118.105 119.070 -0.096 0.000 2.276 175 H HA 0.013 4.569 4.556 0.000 0.000 0.307 175 H C 0.584 175.887 175.328 -0.041 0.000 1.061 175 H CA 0.992 57.002 56.048 -0.064 0.000 1.336 175 H CB -0.267 29.454 29.762 -0.069 0.000 1.396 175 H HN 0.089 nan 8.280 nan 0.000 0.503 176 T N 2.776 117.384 114.554 0.090 0.000 2.704 176 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 176 T C 1.555 176.283 174.700 0.047 0.000 1.000 176 T CA 0.119 62.248 62.100 0.048 0.000 1.216 176 T CB -0.086 68.791 68.868 0.015 0.000 0.961 176 T HN 0.211 nan 8.240 nan 0.000 0.515 177 L N 2.580 123.826 121.223 0.038 0.000 2.046 177 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 177 L C 2.333 179.237 176.870 0.057 0.000 1.077 177 L CA 1.201 56.061 54.840 0.034 0.000 0.747 177 L CB -0.274 41.797 42.059 0.020 0.000 0.896 177 L HN 0.500 nan 8.230 nan 0.000 0.432 178 R N 0.581 121.118 120.500 0.061 0.000 4.556 178 R HA 0.180 4.520 4.340 -0.000 0.000 0.197 178 R C 0.254 176.631 176.300 0.127 0.000 1.791 178 R CA 0.593 56.739 56.100 0.076 0.000 1.526 178 R CB 0.048 30.383 30.300 0.059 0.000 1.410 178 R HN 0.307 nan 8.270 nan 0.000 0.826 179 A N 1.686 124.611 122.820 0.175 0.000 2.167 179 A HA 0.045 4.365 4.320 -0.000 0.000 0.184 179 A C -0.372 177.435 177.584 0.372 0.000 1.675 179 A CA 0.390 52.652 52.037 0.374 0.000 1.215 179 A CB 0.140 19.313 19.000 0.289 0.000 1.427 179 A HN 0.796 nan 8.150 nan 0.000 0.457 180 D N -0.119 120.404 120.400 0.206 0.000 10.093 180 D HA -0.140 4.500 4.640 -0.000 0.000 0.316 180 D C -1.004 175.418 176.300 0.204 0.000 2.832 180 D CA 1.272 55.354 54.000 0.137 0.000 2.528 180 D CB -0.802 40.023 40.800 0.043 0.000 1.079 180 D HN 0.322 nan 8.370 nan 0.000 0.829 181 I N 2.109 122.790 120.570 0.185 0.000 2.802 181 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 181 I C -0.431 175.790 176.117 0.173 0.000 1.176 181 I CA -0.667 60.771 61.300 0.229 0.000 1.025 181 I CB 1.904 40.093 38.000 0.316 0.000 1.243 181 I HN 0.240 nan 8.210 nan 0.000 0.424 182 D N 3.554 124.041 120.400 0.144 0.000 2.467 182 D HA 0.215 4.855 4.640 -0.000 0.000 0.220 182 D C -1.532 174.814 176.300 0.077 0.000 1.103 182 D CA 0.049 54.098 54.000 0.081 0.000 0.886 182 D CB 0.315 41.130 40.800 0.025 0.000 1.025 182 D HN 0.335 nan 8.370 nan 0.000 0.514 183 Y N 2.963 123.218 120.300 -0.074 0.000 2.377 183 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 183 Y C -0.756 175.012 175.900 -0.220 0.000 1.011 183 Y CA -0.605 57.339 58.100 -0.259 0.000 1.093 183 Y CB 0.939 39.251 38.460 -0.247 0.000 1.201 183 Y HN 0.338 nan 8.280 nan 0.000 0.455 184 N N 1.252 119.306 118.700 -1.076 0.000 3.046 184 N HA 0.505 5.245 4.740 -0.000 0.000 0.243 184 N C -1.674 173.342 175.510 -0.822 0.000 1.452 184 N CA -0.646 51.886 53.050 -0.864 0.000 0.882 184 N CB 2.058 40.309 38.487 -0.393 0.000 1.425 184 N HN 0.710 nan 8.380 nan 0.000 0.517 185 T N -1.830 112.415 114.554 -0.514 0.000 2.831 185 T HA 0.833 5.183 4.350 -0.000 0.000 0.287 185 T C -1.182 173.408 174.700 -0.183 0.000 1.070 185 T CA -0.671 61.232 62.100 -0.328 0.000 1.010 185 T CB 1.488 70.204 68.868 -0.253 0.000 1.264 185 T HN 0.539 nan 8.240 nan 0.000 0.532 186 S N -0.568 115.065 115.700 -0.113 0.000 2.590 186 S HA 0.388 4.858 4.470 -0.000 0.000 0.286 186 S C -1.417 173.162 174.600 -0.035 0.000 1.147 186 S CA -1.015 57.140 58.200 -0.076 0.000 0.963 186 S CB 0.863 64.014 63.200 -0.081 0.000 1.124 186 S HN 0.816 nan 8.310 nan 0.000 0.458 187 E N 2.000 122.186 120.200 -0.023 0.000 2.105 187 E HA 0.487 4.837 4.350 -0.000 0.000 0.285 187 E C -0.199 176.376 176.600 -0.041 0.000 1.055 187 E CA -0.532 55.895 56.400 0.046 0.000 0.843 187 E CB 1.294 31.112 29.700 0.196 0.000 1.067 187 E HN 0.778 nan 8.360 nan 0.000 0.398 188 A N 4.471 127.312 122.820 0.034 0.000 2.774 188 A HA 0.141 4.461 4.320 -0.000 0.000 0.326 188 A C -0.460 177.175 177.584 0.085 0.000 1.478 188 A CA -0.511 51.522 52.037 -0.006 0.000 1.099 188 A CB -0.524 18.483 19.000 0.013 0.000 1.148 188 A HN 0.707 nan 8.150 nan 0.000 0.519 189 H N 2.367 121.412 119.070 -0.041 0.000 3.681 189 H HA 0.064 4.620 4.556 -0.000 0.000 0.242 189 H C 0.419 175.685 175.328 -0.104 0.000 1.428 189 H CA -0.231 55.784 56.048 -0.055 0.000 1.560 189 H CB -0.213 29.525 29.762 -0.041 0.000 1.762 189 H HN 0.557 nan 8.280 nan 0.000 0.592 190 T N 0.498 115.017 114.554 -0.058 0.000 2.766 190 T HA -0.072 4.278 4.350 -0.000 0.000 0.295 190 T C 2.039 176.563 174.700 -0.293 0.000 1.024 190 T CA 0.089 62.023 62.100 -0.277 0.000 1.018 190 T CB 1.178 69.681 68.868 -0.608 0.000 1.002 190 T HN 0.707 nan 8.240 nan 0.000 0.532 191 T N -0.543 113.790 114.554 -0.370 0.000 2.746 191 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 191 T C 1.574 176.198 174.700 -0.127 0.000 1.039 191 T CA 1.540 63.521 62.100 -0.198 0.000 1.142 191 T CB -0.755 68.036 68.868 -0.128 0.000 0.866 191 T HN 0.753 nan 8.240 nan 0.000 0.444 192 Y N 1.427 121.735 120.300 0.012 0.000 2.470 192 Y HA 0.642 5.192 4.550 0.000 0.000 0.284 192 Y C 0.833 176.734 175.900 0.001 0.000 1.188 192 Y CA -1.411 56.691 58.100 0.003 0.000 1.269 192 Y CB -0.731 37.727 38.460 -0.004 0.000 1.094 192 Y HN 0.583 nan 8.280 nan 0.000 0.518 193 G N -0.809 108.021 108.800 0.049 0.000 2.326 193 G HA2 0.162 4.122 3.960 -0.000 0.000 0.413 193 G HA3 0.162 4.122 3.960 -0.000 0.000 0.413 193 G C -1.520 173.400 174.900 0.033 0.000 1.444 193 G CA -0.756 44.389 45.100 0.075 0.000 1.002 193 G HN 0.173 nan 8.290 nan 0.000 0.649 194 V N 0.516 120.452 119.914 0.036 0.000 2.924 194 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 194 V C 0.796 176.950 176.094 0.100 0.000 1.073 194 V CA 0.059 62.399 62.300 0.067 0.000 1.098 194 V CB 1.281 33.118 31.823 0.023 0.000 1.000 194 V HN 0.610 nan 8.190 nan 0.000 0.484 195 I N 2.882 123.522 120.570 0.117 0.000 2.517 195 I HA 0.398 4.568 4.170 -0.000 0.000 0.280 195 I C 0.721 176.901 176.117 0.106 0.000 1.061 195 I CA -0.264 61.106 61.300 0.117 0.000 1.091 195 I CB 1.474 39.552 38.000 0.129 0.000 1.205 195 I HN 0.749 nan 8.210 nan 0.000 0.459 196 G N 4.779 113.639 108.800 0.101 0.000 2.606 196 G HA2 0.544 4.504 3.960 -0.000 0.000 0.252 196 G HA3 0.544 4.504 3.960 -0.000 0.000 0.252 196 G C -0.528 174.421 174.900 0.082 0.000 1.206 196 G CA -0.083 45.067 45.100 0.083 0.000 0.861 196 G HN 0.335 nan 8.290 nan 0.000 0.561 197 V N 0.315 120.253 119.914 0.041 0.000 3.012 197 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 197 V C -0.605 175.452 176.094 -0.062 0.000 1.166 197 V CA -0.937 61.377 62.300 0.025 0.000 0.974 197 V CB 2.459 34.283 31.823 0.002 0.000 1.040 197 V HN 0.844 nan 8.190 nan 0.000 0.428 198 K N 2.207 122.558 120.400 -0.081 0.000 2.513 198 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 198 K C -1.359 174.967 176.600 -0.456 0.000 0.939 198 K CA -0.721 55.367 56.287 -0.333 0.000 0.793 198 K CB 2.691 35.046 32.500 -0.241 0.000 1.241 198 K HN 0.620 nan 8.250 nan 0.000 0.431 199 V N -1.480 118.067 119.914 -0.612 0.000 2.680 199 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 199 V C -1.226 174.623 176.094 -0.409 0.000 1.052 199 V CA -0.728 61.359 62.300 -0.356 0.000 0.908 199 V CB 1.552 33.257 31.823 -0.197 0.000 1.001 199 V HN 0.753 nan 8.190 nan 0.000 0.431 200 W N 4.548 125.904 121.300 0.094 0.000 2.463 200 W HA 0.619 5.279 4.660 -0.000 0.000 0.316 200 W C -1.071 175.485 176.519 0.062 0.000 1.004 200 W CA -0.810 56.597 57.345 0.103 0.000 1.309 200 W CB 2.034 31.517 29.460 0.037 0.000 1.288 200 W HN 0.555 nan 8.180 nan 0.000 0.423 201 I N 4.372 125.080 120.570 0.230 0.000 2.371 201 I HA 0.152 4.322 4.170 -0.000 0.000 0.282 201 I C -0.438 175.796 176.117 0.196 0.000 1.031 201 I CA -0.774 60.622 61.300 0.160 0.000 1.180 201 I CB 0.693 38.734 38.000 0.067 0.000 1.336 201 I HN 0.110 nan 8.210 nan 0.000 0.467 202 F N 7.685 127.673 119.950 0.063 0.000 2.390 202 F HA 0.341 4.868 4.527 -0.000 0.000 0.361 202 F C 0.860 176.675 175.800 0.024 0.000 1.124 202 F CA -0.311 57.716 58.000 0.045 0.000 1.149 202 F CB 0.656 39.675 39.000 0.032 0.000 1.160 202 F HN 0.350 nan 8.300 nan 0.000 0.501 203 K N 3.887 123.965 120.400 -0.536 0.000 2.029 203 K HA 0.383 4.703 4.320 -0.000 0.000 0.205 203 K C 0.730 176.858 176.600 -0.787 0.000 1.042 203 K CA 0.672 56.665 56.287 -0.490 0.000 0.949 203 K CB -0.087 32.259 32.500 -0.255 0.000 0.740 203 K HN 0.709 nan 8.250 nan 0.000 0.442 204 G N -0.109 108.132 108.800 -0.931 0.000 2.720 204 G HA2 0.134 4.094 3.960 -0.000 0.000 0.295 204 G HA3 0.134 4.094 3.960 -0.000 0.000 0.295 204 G C -0.448 174.257 174.900 -0.325 0.000 1.437 204 G CA -0.588 44.112 45.100 -0.667 0.000 0.886 204 G HN -0.127 nan 8.290 nan 0.000 0.509 205 E N -0.099 120.148 120.200 0.077 0.000 1.963 205 E HA -0.162 4.188 4.350 -0.000 0.000 0.215 205 E C 1.635 178.315 176.600 0.135 0.000 0.993 205 E CA 0.627 57.187 56.400 0.267 0.000 0.880 205 E CB -0.047 29.772 29.700 0.198 0.000 0.811 205 E HN 0.369 nan 8.360 nan 0.000 0.539 206 I N 0.000 120.615 120.570 0.076 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.329 61.300 0.049 0.000 1.566 206 I CB 0.000 38.019 38.000 0.031 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494