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 1kb5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASKNIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.359 176.300 0.099 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 I N 1.250 121.926 120.570 0.177 0.000 2.472 2 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 2 I C 0.618 176.837 176.117 0.169 0.000 1.016 2 I CA -0.408 60.996 61.300 0.173 0.000 1.348 2 I CB 1.162 39.248 38.000 0.143 0.000 1.417 2 I HN 0.185 nan 8.210 nan 0.000 0.521 3 Q N 6.715 126.587 119.800 0.119 0.000 2.465 3 Q HA 0.316 4.656 4.340 -0.000 0.000 0.237 3 Q C -1.151 174.908 176.000 0.098 0.000 1.051 3 Q CA -0.894 54.968 55.803 0.098 0.000 0.874 3 Q CB 0.701 29.483 28.738 0.074 0.000 1.207 3 Q HN 0.479 nan 8.270 nan 0.000 0.508 4 M N 2.201 121.860 119.600 0.098 0.000 2.185 4 M HA 0.294 4.774 4.480 -0.000 0.000 0.357 4 M C -0.258 176.089 176.300 0.078 0.000 1.260 4 M CA 0.047 55.390 55.300 0.072 0.000 1.124 4 M CB 1.044 33.663 32.600 0.032 0.000 1.600 4 M HN 0.326 nan 8.290 nan 0.000 0.467 5 T N 4.188 118.789 114.554 0.079 0.000 2.881 5 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 5 T C -0.316 174.444 174.700 0.099 0.000 0.990 5 T CA -0.682 61.470 62.100 0.088 0.000 0.976 5 T CB 1.616 70.532 68.868 0.081 0.000 0.970 5 T HN 0.549 nan 8.240 nan 0.000 0.438 6 Q N 1.406 121.271 119.800 0.109 0.000 2.241 6 Q HA 0.854 5.194 4.340 -0.000 0.000 0.262 6 Q C -0.776 175.297 176.000 0.123 0.000 1.014 6 Q CA -1.046 54.836 55.803 0.132 0.000 0.885 6 Q CB 2.134 30.961 28.738 0.149 0.000 1.311 6 Q HN 0.465 nan 8.270 nan 0.000 0.461 7 S N 0.867 116.651 115.700 0.140 0.000 2.533 7 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 7 S C -2.598 172.067 174.600 0.108 0.000 1.143 7 S CA -0.975 57.291 58.200 0.109 0.000 0.891 7 S CB 1.655 64.912 63.200 0.095 0.000 1.105 7 S HN 0.445 nan 8.310 nan 0.000 0.468 8 P HA 0.337 nan 4.420 nan 0.000 0.286 8 P C 0.069 177.416 177.300 0.078 0.000 1.293 8 P CA -0.285 62.857 63.100 0.070 0.000 0.770 8 P CB 0.498 32.232 31.700 0.056 0.000 1.206 9 A N -0.784 122.077 122.820 0.067 0.000 2.178 9 A HA 0.226 4.546 4.320 -0.000 0.000 0.211 9 A C 0.927 178.551 177.584 0.067 0.000 1.157 9 A CA 1.038 53.115 52.037 0.068 0.000 0.780 9 A CB -0.658 18.377 19.000 0.059 0.000 0.828 9 A HN 0.707 nan 8.150 nan 0.000 0.476 10 S N -1.137 114.604 115.700 0.069 0.000 2.615 10 S HA 0.731 5.201 4.470 -0.000 0.000 0.269 10 S C -1.492 173.155 174.600 0.079 0.000 1.161 10 S CA -0.275 57.972 58.200 0.078 0.000 0.817 10 S CB 1.506 64.744 63.200 0.064 0.000 1.131 10 S HN 1.408 nan 8.310 nan 0.000 0.467 11 L N -1.913 119.366 121.223 0.094 0.000 2.940 11 L HA 0.897 5.236 4.340 -0.000 0.000 0.247 11 L C -0.748 176.187 176.870 0.108 0.000 0.970 11 L CA -0.727 54.164 54.840 0.084 0.000 1.003 11 L CB 0.540 42.639 42.059 0.066 0.000 1.552 11 L HN 1.227 nan 8.230 nan 0.000 0.432 12 S N 0.780 116.540 115.700 0.100 0.000 2.599 12 S HA 1.088 5.558 4.470 -0.000 0.000 0.294 12 S C -0.706 173.950 174.600 0.093 0.000 1.094 12 S CA 0.251 58.525 58.200 0.123 0.000 0.931 12 S CB 2.021 65.312 63.200 0.151 0.000 1.093 12 S HN 2.520 nan 8.310 nan 0.000 0.488 13 A N 1.746 124.619 122.820 0.087 0.000 2.599 13 A HA 0.708 5.028 4.320 -0.000 0.000 0.294 13 A C -0.193 177.414 177.584 0.037 0.000 1.055 13 A CA -0.714 51.353 52.037 0.051 0.000 0.683 13 A CB 0.916 19.933 19.000 0.028 0.000 1.278 13 A HN 0.893 nan 8.150 nan 0.000 0.412 14 S N -0.610 115.101 115.700 0.018 0.000 2.598 14 S HA 0.365 4.835 4.470 -0.000 0.000 0.256 14 S C 0.706 175.301 174.600 -0.009 0.000 1.350 14 S CA 0.304 58.501 58.200 -0.005 0.000 0.984 14 S CB 0.991 64.184 63.200 -0.012 0.000 0.930 14 S HN 1.893 nan 8.310 nan 0.000 0.577 15 V N 0.745 120.646 119.914 -0.021 0.000 2.649 15 V HA 0.631 4.751 4.120 -0.000 0.000 0.292 15 V C 1.070 177.149 176.094 -0.024 0.000 1.055 15 V CA 0.996 63.285 62.300 -0.018 0.000 1.023 15 V CB 0.237 32.049 31.823 -0.018 0.000 0.992 15 V HN 1.213 nan 8.190 nan 0.000 0.480 16 G N 3.806 112.588 108.800 -0.031 0.000 2.490 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 16 G C 0.264 175.139 174.900 -0.043 0.000 1.151 16 G CA 0.185 45.264 45.100 -0.036 0.000 0.684 16 G HN 0.898 nan 8.290 nan 0.000 0.518 17 E N 1.352 121.530 120.200 -0.037 0.000 2.428 17 E HA 0.440 4.790 4.350 -0.000 0.000 0.257 17 E C 0.109 176.672 176.600 -0.062 0.000 1.197 17 E CA 0.635 57.011 56.400 -0.040 0.000 0.974 17 E CB 0.391 30.076 29.700 -0.026 0.000 0.976 17 E HN 0.311 nan 8.360 nan 0.000 0.463 18 T N 0.489 115.003 114.554 -0.067 0.000 2.888 18 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 18 T C -0.594 174.054 174.700 -0.088 0.000 1.017 18 T CA -0.658 61.386 62.100 -0.094 0.000 1.022 18 T CB 1.145 69.960 68.868 -0.087 0.000 1.013 18 T HN 0.227 nan 8.240 nan 0.000 0.465 19 V N 0.999 120.843 119.914 -0.117 0.000 3.048 19 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 19 V C -0.552 175.458 176.094 -0.140 0.000 1.214 19 V CA -1.086 61.152 62.300 -0.103 0.000 0.984 19 V CB 2.150 33.928 31.823 -0.075 0.000 1.054 19 V HN 0.882 nan 8.190 nan 0.000 0.430 20 T N 4.818 119.306 114.554 -0.109 0.000 2.807 20 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 20 T C -0.289 174.359 174.700 -0.087 0.000 0.993 20 T CA -0.273 61.755 62.100 -0.121 0.000 0.970 20 T CB 1.274 70.093 68.868 -0.082 0.000 0.950 20 T HN 0.826 nan 8.240 nan 0.000 0.441 21 I N 0.497 120.995 120.570 -0.120 0.000 2.603 21 I HA 0.850 5.020 4.170 -0.000 0.000 0.300 21 I C 0.046 176.221 176.117 0.096 0.000 1.017 21 I CA -0.905 60.391 61.300 -0.008 0.000 1.098 21 I CB 2.307 40.300 38.000 -0.012 0.000 1.279 21 I HN 0.624 nan 8.210 nan 0.000 0.437 22 T N 1.786 116.473 114.554 0.221 0.000 2.942 22 T HA 0.654 5.004 4.350 -0.000 0.000 0.289 22 T C -0.744 174.200 174.700 0.408 0.000 1.044 22 T CA -0.718 61.575 62.100 0.321 0.000 1.023 22 T CB 1.694 70.677 68.868 0.191 0.000 1.123 22 T HN 0.934 nan 8.240 nan 0.000 0.512 23 c N 1.446 120.288 118.600 0.402 0.000 2.698 23 c HA 0.852 5.422 4.570 -0.000 0.000 0.309 23 c C -1.369 172.869 174.090 0.247 0.000 1.186 23 c CA -0.630 55.836 56.329 0.228 0.000 1.474 23 c CB 0.960 43.451 42.510 -0.032 0.000 2.020 23 c HN 1.103 nan 8.230 nan 0.000 0.474 24 R N 3.148 123.746 120.500 0.164 0.000 2.451 24 R HA 0.694 5.034 4.340 -0.000 0.000 0.307 24 R C -0.323 176.063 176.300 0.143 0.000 0.965 24 R CA 0.033 56.236 56.100 0.172 0.000 0.865 24 R CB 1.685 32.055 30.300 0.116 0.000 1.174 24 R HN 0.936 nan 8.270 nan 0.000 0.455 25 A N 1.087 124.026 122.820 0.199 0.000 2.316 25 A HA 0.339 4.659 4.320 -0.000 0.000 0.284 25 A C 0.692 178.330 177.584 0.089 0.000 1.115 25 A CA -0.445 51.671 52.037 0.132 0.000 0.812 25 A CB 0.635 19.715 19.000 0.132 0.000 1.064 25 A HN 0.845 nan 8.150 nan 0.000 0.489 26 S N 0.443 116.185 115.700 0.070 0.000 2.593 26 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 26 S C 0.454 175.072 174.600 0.030 0.000 0.966 26 S CA 0.214 58.444 58.200 0.050 0.000 0.914 26 S CB -0.137 63.096 63.200 0.056 0.000 0.776 26 S HN 0.638 nan 8.310 nan 0.000 0.523 27 K N 1.492 121.902 120.400 0.018 0.000 2.536 27 K HA 0.221 4.541 4.320 -0.000 0.000 0.269 27 K C -1.555 175.006 176.600 -0.066 0.000 0.965 27 K CA -0.621 55.660 56.287 -0.010 0.000 0.860 27 K CB 1.618 34.129 32.500 0.018 0.000 1.423 27 K HN 0.197 nan 8.250 nan 0.000 0.438 28 N N 3.876 122.499 118.700 -0.128 0.000 2.405 28 N HA 0.092 4.832 4.740 -0.000 0.000 0.260 28 N C -0.171 175.077 175.510 -0.437 0.000 1.152 28 N CA -0.021 52.862 53.050 -0.278 0.000 0.948 28 N CB 0.164 38.426 38.487 -0.374 0.000 1.111 28 N HN 0.446 nan 8.380 nan 0.000 0.485 29 I N 0.772 121.123 120.570 -0.365 0.000 3.062 29 I HA 0.356 4.525 4.170 -0.000 0.000 0.316 29 I C -0.041 175.950 176.117 -0.211 0.000 1.041 29 I CA -0.899 60.109 61.300 -0.486 0.000 1.069 29 I CB 0.736 38.626 38.000 -0.183 0.000 1.300 29 I HN 0.293 nan 8.210 nan 0.000 0.518 30 Y N 0.907 121.129 120.300 -0.131 0.000 2.503 30 Y HA 0.219 4.769 4.550 -0.000 0.000 0.236 30 Y C 2.089 177.973 175.900 -0.027 0.000 1.047 30 Y CA 0.580 58.613 58.100 -0.113 0.000 1.267 30 Y CB -0.222 38.163 38.460 -0.126 0.000 1.093 30 Y HN 0.526 nan 8.280 nan 0.000 0.490 31 S N -0.782 114.893 115.700 -0.042 0.000 2.664 31 S HA 0.194 4.663 4.470 -0.000 0.000 0.245 31 S C -1.033 173.435 174.600 -0.220 0.000 1.019 31 S CA -0.235 57.941 58.200 -0.039 0.000 0.996 31 S CB -0.423 62.699 63.200 -0.130 0.000 0.878 31 S HN 0.219 nan 8.310 nan 0.000 0.493 32 Y N 2.312 122.558 120.300 -0.089 0.000 2.767 32 Y HA 0.467 5.017 4.550 -0.000 0.000 0.354 32 Y C -0.056 175.546 175.900 -0.496 0.000 1.292 32 Y CA -0.629 57.171 58.100 -0.500 0.000 1.749 32 Y CB 0.065 38.379 38.460 -0.243 0.000 1.841 32 Y HN 0.141 nan 8.280 nan 0.000 0.454 33 L N 1.563 122.634 121.223 -0.253 0.000 2.438 33 L HA 0.808 5.148 4.340 -0.000 0.000 0.270 33 L C -0.875 176.001 176.870 0.010 0.000 0.972 33 L CA -0.556 54.132 54.840 -0.253 0.000 0.831 33 L CB 1.510 43.131 42.059 -0.730 0.000 1.273 33 L HN 0.314 nan 8.230 nan 0.000 0.405 34 A N 4.221 127.037 122.820 -0.007 0.000 2.330 34 A HA 0.859 5.178 4.320 -0.000 0.000 0.329 34 A C -2.014 175.413 177.584 -0.262 0.000 1.135 34 A CA -0.435 51.578 52.037 -0.041 0.000 0.817 34 A CB 1.045 20.003 19.000 -0.070 0.000 1.269 34 A HN 0.714 nan 8.150 nan 0.000 0.469 35 W N 0.007 121.138 121.300 -0.283 0.000 3.097 35 W HA 0.624 5.284 4.660 -0.000 0.000 0.335 35 W C -1.535 174.781 176.519 -0.338 0.000 1.114 35 W CA 0.053 57.320 57.345 -0.131 0.000 1.231 35 W CB 1.627 31.085 29.460 -0.003 0.000 1.388 35 W HN 0.628 nan 8.180 nan 0.000 0.485 36 Y N 0.989 121.551 120.300 0.437 0.000 2.536 36 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 36 Y C -0.173 175.906 175.900 0.298 0.000 1.000 36 Y CA -1.517 56.766 58.100 0.305 0.000 1.051 36 Y CB 2.104 40.727 38.460 0.272 0.000 1.259 36 Y HN 0.303 nan 8.280 nan 0.000 0.468 37 Q N 2.162 122.120 119.800 0.264 0.000 2.333 37 Q HA 0.422 4.762 4.340 -0.000 0.000 0.267 37 Q C -1.626 174.337 176.000 -0.060 0.000 1.012 37 Q CA -0.871 54.880 55.803 -0.086 0.000 0.824 37 Q CB 2.067 30.680 28.738 -0.209 0.000 1.290 37 Q HN 0.833 nan 8.270 nan 0.000 0.449 38 Q N 3.119 122.834 119.800 -0.142 0.000 2.321 38 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 38 Q C -1.601 174.301 176.000 -0.164 0.000 1.032 38 Q CA -0.609 55.154 55.803 -0.068 0.000 0.784 38 Q CB 1.561 30.358 28.738 0.098 0.000 1.264 38 Q HN 0.446 nan 8.270 nan 0.000 0.448 39 K N 2.698 123.009 120.400 -0.148 0.000 2.240 39 K HA 0.228 4.548 4.320 -0.000 0.000 0.271 39 K C -0.541 176.081 176.600 0.037 0.000 1.018 39 K CA -0.800 55.420 56.287 -0.112 0.000 0.874 39 K CB 1.347 33.736 32.500 -0.184 0.000 1.098 39 K HN 0.474 nan 8.250 nan 0.000 0.458 40 Q N 1.185 121.052 119.800 0.110 0.000 2.269 40 Q HA -0.064 4.276 4.340 -0.000 0.000 0.300 40 Q C 0.924 176.976 176.000 0.086 0.000 1.070 40 Q CA 1.816 57.680 55.803 0.100 0.000 0.957 40 Q CB 0.718 29.529 28.738 0.121 0.000 1.131 40 Q HN 1.029 nan 8.270 nan 0.000 0.377 41 G N 2.978 111.809 108.800 0.051 0.000 2.195 41 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.224 41 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.224 41 G C 0.251 175.162 174.900 0.018 0.000 0.990 41 G CA -0.009 45.112 45.100 0.036 0.000 0.639 41 G HN 0.466 nan 8.290 nan 0.000 0.514 42 K N 0.438 120.846 120.400 0.013 0.000 2.306 42 K HA 0.723 5.043 4.320 -0.000 0.000 0.236 42 K C 0.111 176.697 176.600 -0.025 0.000 1.013 42 K CA -0.313 55.970 56.287 -0.005 0.000 0.857 42 K CB 1.628 34.125 32.500 -0.005 0.000 1.214 42 K HN 0.160 nan 8.250 nan 0.000 0.449 43 S N 1.950 117.629 115.700 -0.034 0.000 2.617 43 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 43 S C -2.410 172.163 174.600 -0.045 0.000 1.292 43 S CA -1.126 57.040 58.200 -0.055 0.000 1.010 43 S CB 0.708 63.877 63.200 -0.051 0.000 0.944 43 S HN 0.368 nan 8.310 nan 0.000 0.536 44 P HA 0.218 nan 4.420 nan 0.000 0.268 44 P C -1.196 176.147 177.300 0.072 0.000 1.205 44 P CA -0.293 62.797 63.100 -0.018 0.000 0.771 44 P CB 0.204 31.790 31.700 -0.189 0.000 0.858 45 Q N 1.290 121.183 119.800 0.155 0.000 2.365 45 Q HA 0.615 4.954 4.340 -0.000 0.000 0.269 45 Q C -0.931 175.206 176.000 0.229 0.000 1.061 45 Q CA -1.092 54.793 55.803 0.138 0.000 0.816 45 Q CB 1.570 30.326 28.738 0.029 0.000 1.325 45 Q HN 0.235 nan 8.270 nan 0.000 0.446 46 L N 2.639 123.954 121.223 0.153 0.000 2.349 46 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 46 L C -0.590 176.237 176.870 -0.072 0.000 1.115 46 L CA 0.478 55.319 54.840 0.002 0.000 0.820 46 L CB 0.460 42.517 42.059 -0.003 0.000 1.135 46 L HN 0.855 nan 8.230 nan 0.000 0.445 47 L N 4.267 125.421 121.223 -0.115 0.000 2.641 47 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 47 L C -0.244 176.620 176.870 -0.011 0.000 1.049 47 L CA -0.140 54.618 54.840 -0.136 0.000 0.866 47 L CB 0.150 42.053 42.059 -0.260 0.000 1.264 47 L HN 0.330 nan 8.230 nan 0.000 0.483 48 V N -0.329 119.617 119.914 0.054 0.000 3.007 48 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 48 V C -1.553 174.674 176.094 0.222 0.000 1.120 48 V CA -0.707 61.677 62.300 0.139 0.000 0.980 48 V CB 2.384 34.321 31.823 0.191 0.000 1.033 48 V HN 0.243 nan 8.190 nan 0.000 0.429 49 Y N 1.036 121.380 120.300 0.073 0.000 2.597 49 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 49 Y C -0.212 175.813 175.900 0.208 0.000 1.097 49 Y CA -2.192 55.984 58.100 0.127 0.000 1.037 49 Y CB 0.882 39.350 38.460 0.015 0.000 1.305 49 Y HN 0.509 nan 8.280 nan 0.000 0.463 50 N N 0.722 119.668 118.700 0.410 0.000 2.708 50 N HA -0.193 4.546 4.740 -0.000 0.000 0.255 50 N C 0.992 176.515 175.510 0.022 0.000 1.046 50 N CA 1.184 54.292 53.050 0.098 0.000 0.715 50 N CB -1.105 37.368 38.487 -0.023 0.000 0.895 50 N HN 1.618 nan 8.380 nan 0.000 0.545 51 A N -0.486 122.399 122.820 0.109 0.000 3.406 51 A HA -0.449 3.871 4.320 -0.000 0.000 0.231 51 A C 1.674 179.368 177.584 0.184 0.000 0.548 51 A CA 2.888 55.055 52.037 0.217 0.000 1.099 51 A CB -1.043 18.165 19.000 0.346 0.000 1.348 51 A HN 0.740 nan 8.150 nan 0.000 0.648 52 K N -2.247 118.181 120.400 0.047 0.000 2.474 52 K HA 0.233 4.553 4.320 -0.000 0.000 0.204 52 K C 0.180 176.720 176.600 -0.100 0.000 1.220 52 K CA 0.590 56.873 56.287 -0.008 0.000 0.966 52 K CB 0.251 32.743 32.500 -0.014 0.000 1.049 52 K HN 0.307 nan 8.250 nan 0.000 0.554 53 T N 2.889 117.298 114.554 -0.243 0.000 2.834 53 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 53 T C -0.052 174.431 174.700 -0.361 0.000 0.966 53 T CA -0.204 61.647 62.100 -0.415 0.000 1.141 53 T CB 0.583 68.955 68.868 -0.826 0.000 0.905 53 T HN 0.081 nan 8.240 nan 0.000 0.535 54 L N 3.502 124.639 121.223 -0.144 0.000 2.410 54 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 54 L C 1.300 178.243 176.870 0.120 0.000 1.144 54 L CA -0.119 54.719 54.840 -0.003 0.000 0.863 54 L CB 0.337 42.410 42.059 0.025 0.000 1.140 54 L HN 0.790 nan 8.230 nan 0.000 0.463 55 G N 3.312 112.210 108.800 0.164 0.000 2.441 55 G HA2 0.101 4.060 3.960 -0.000 0.000 0.243 55 G HA3 0.101 4.060 3.960 -0.000 0.000 0.243 55 G C -0.099 174.870 174.900 0.115 0.000 1.281 55 G CA -0.525 44.699 45.100 0.207 0.000 0.854 55 G HN 0.717 nan 8.290 nan 0.000 0.560 56 E N 0.507 120.769 120.200 0.103 0.000 2.820 56 E HA 0.278 4.628 4.350 -0.000 0.000 0.251 56 E C 1.417 178.039 176.600 0.036 0.000 0.944 56 E CA 1.629 58.064 56.400 0.058 0.000 0.955 56 E CB 0.070 29.787 29.700 0.027 0.000 0.904 56 E HN 1.054 nan 8.360 nan 0.000 0.513 57 G N 1.644 110.466 108.800 0.036 0.000 2.320 57 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.242 57 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.242 57 G C 0.452 175.371 174.900 0.033 0.000 1.033 57 G CA 0.002 45.120 45.100 0.029 0.000 0.620 57 G HN 0.521 nan 8.290 nan 0.000 0.517 58 V N 3.896 123.825 119.914 0.026 0.000 2.694 58 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 58 V C -0.847 175.307 176.094 0.100 0.000 1.054 58 V CA -0.270 62.039 62.300 0.015 0.000 1.161 58 V CB 0.712 32.512 31.823 -0.039 0.000 0.916 58 V HN 0.325 nan 8.190 nan 0.000 0.490 59 P HA 0.154 nan 4.420 nan 0.000 0.270 59 P C 0.301 177.767 177.300 0.276 0.000 1.223 59 P CA -0.160 63.078 63.100 0.230 0.000 0.785 59 P CB 0.424 32.287 31.700 0.272 0.000 0.923 60 S N 0.532 116.309 115.700 0.129 0.000 2.710 60 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 60 S C 1.417 176.001 174.600 -0.027 0.000 0.948 60 S CA 0.123 58.361 58.200 0.063 0.000 0.949 60 S CB -0.512 62.702 63.200 0.023 0.000 0.778 60 S HN 0.335 nan 8.310 nan 0.000 0.498 61 R N 0.669 121.097 120.500 -0.120 0.000 2.119 61 R HA 0.152 4.492 4.340 -0.000 0.000 0.222 61 R C -0.262 175.749 176.300 -0.482 0.000 1.088 61 R CA 0.565 56.436 56.100 -0.381 0.000 0.984 61 R CB -0.199 29.704 30.300 -0.662 0.000 0.884 61 R HN 0.274 nan 8.270 nan 0.000 0.447 62 F N 1.187 121.091 119.950 -0.076 0.000 2.471 62 F HA 0.162 4.689 4.527 -0.000 0.000 0.365 62 F C 0.273 176.002 175.800 -0.118 0.000 1.095 62 F CA -0.211 57.721 58.000 -0.112 0.000 1.174 62 F CB 0.589 39.544 39.000 -0.074 0.000 1.105 62 F HN -0.146 nan 8.300 nan 0.000 0.535 63 S N 1.520 117.194 115.700 -0.044 0.000 2.502 63 S HA 0.829 5.299 4.470 -0.000 0.000 0.304 63 S C -0.085 174.447 174.600 -0.114 0.000 1.097 63 S CA -1.000 57.161 58.200 -0.065 0.000 1.045 63 S CB 1.748 64.899 63.200 -0.082 0.000 1.019 63 S HN 0.809 nan 8.310 nan 0.000 0.481 64 G N 0.753 109.507 108.800 -0.076 0.000 2.416 64 G HA2 0.694 4.654 3.960 -0.000 0.000 0.329 64 G HA3 0.694 4.654 3.960 -0.000 0.000 0.329 64 G C -0.545 174.358 174.900 0.004 0.000 1.173 64 G CA -0.649 44.409 45.100 -0.071 0.000 0.929 64 G HN 1.114 nan 8.290 nan 0.000 0.475 65 S N 0.012 115.752 115.700 0.066 0.000 2.643 65 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 65 S C -0.125 174.565 174.600 0.150 0.000 1.166 65 S CA 0.437 58.680 58.200 0.071 0.000 0.815 65 S CB 1.481 64.684 63.200 0.005 0.000 1.139 65 S HN 2.698 nan 8.310 nan 0.000 0.472 66 G N 0.234 109.056 108.800 0.038 0.000 2.619 66 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 66 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 66 G C -0.506 174.263 174.900 -0.218 0.000 1.256 66 G CA -0.183 44.853 45.100 -0.108 0.000 0.826 66 G HN 1.572 nan 8.290 nan 0.000 0.619 67 S N -1.135 114.221 115.700 -0.574 0.000 2.587 67 S HA 0.867 5.337 4.470 -0.000 0.000 0.269 67 S C 1.095 175.278 174.600 -0.696 0.000 1.154 67 S CA 1.353 59.230 58.200 -0.539 0.000 0.824 67 S CB 1.140 64.218 63.200 -0.203 0.000 1.118 67 S HN 2.892 nan 8.310 nan 0.000 0.462 68 G N 1.526 110.046 108.800 -0.466 0.000 5.452 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.310 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.310 68 G C 0.669 175.411 174.900 -0.263 0.000 1.392 68 G CA 1.232 46.099 45.100 -0.388 0.000 0.942 68 G HN 1.109 nan 8.290 nan 0.000 0.776 69 T N 0.117 114.471 114.554 -0.333 0.000 3.186 69 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 69 T C -0.102 174.565 174.700 -0.055 0.000 0.915 69 T CA 0.733 62.795 62.100 -0.064 0.000 0.902 69 T CB 0.553 69.377 68.868 -0.073 0.000 1.192 69 T HN 0.503 nan 8.240 nan 0.000 0.563 70 Q N 0.842 120.379 119.800 -0.439 0.000 2.263 70 Q HA 0.531 4.871 4.340 -0.000 0.000 0.266 70 Q C -1.951 173.802 176.000 -0.412 0.000 1.002 70 Q CA -0.306 55.381 55.803 -0.194 0.000 0.790 70 Q CB 1.468 30.147 28.738 -0.099 0.000 1.272 70 Q HN 0.237 nan 8.270 nan 0.000 0.435 71 F N -0.264 119.756 119.950 0.117 0.000 2.640 71 F HA 0.758 5.285 4.527 -0.000 0.000 0.324 71 F C 0.279 176.268 175.800 0.314 0.000 1.077 71 F CA -0.882 57.242 58.000 0.207 0.000 0.965 71 F CB 2.032 41.195 39.000 0.272 0.000 1.351 71 F HN 0.247 nan 8.300 nan 0.000 0.487 72 S N 0.510 116.504 115.700 0.490 0.000 2.588 72 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 72 S C -2.261 172.186 174.600 -0.257 0.000 1.157 72 S CA -0.511 57.809 58.200 0.199 0.000 0.824 72 S CB 2.330 65.566 63.200 0.061 0.000 1.126 72 S HN 0.537 nan 8.310 nan 0.000 0.464 73 L N 2.271 123.140 121.223 -0.590 0.000 2.410 73 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 73 L C -1.117 175.483 176.870 -0.449 0.000 0.983 73 L CA -0.131 54.210 54.840 -0.832 0.000 0.822 73 L CB 1.492 42.636 42.059 -1.524 0.000 1.285 73 L HN 0.534 nan 8.230 nan 0.000 0.409 74 K N 5.388 125.583 120.400 -0.340 0.000 2.397 74 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 74 K C -1.679 174.743 176.600 -0.296 0.000 0.932 74 K CA -0.562 55.568 56.287 -0.262 0.000 0.795 74 K CB 1.500 33.887 32.500 -0.188 0.000 1.159 74 K HN 0.637 nan 8.250 nan 0.000 0.424 75 I N 3.575 123.945 120.570 -0.332 0.000 2.382 75 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 75 I C 0.224 176.151 176.117 -0.317 0.000 1.002 75 I CA -0.709 60.309 61.300 -0.470 0.000 1.135 75 I CB 1.420 39.090 38.000 -0.549 0.000 1.288 75 I HN 0.351 nan 8.210 nan 0.000 0.448 76 N N 3.192 121.713 118.700 -0.298 0.000 2.458 76 N HA 0.188 4.928 4.740 -0.000 0.000 0.271 76 N C 0.355 175.752 175.510 -0.189 0.000 1.210 76 N CA 0.003 52.937 53.050 -0.194 0.000 0.978 76 N CB 1.442 39.836 38.487 -0.155 0.000 1.206 76 N HN 0.763 nan 8.380 nan 0.000 0.536 77 S N 0.116 115.740 115.700 -0.127 0.000 3.524 77 S HA -0.194 4.276 4.470 -0.000 0.000 0.377 77 S C -0.105 174.431 174.600 -0.108 0.000 0.949 77 S CA -0.214 57.925 58.200 -0.101 0.000 1.264 77 S CB -1.670 61.476 63.200 -0.090 0.000 0.918 77 S HN 0.440 nan 8.310 nan 0.000 0.517 78 L N 2.047 123.213 121.223 -0.095 0.000 2.660 78 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 78 L C 0.920 177.775 176.870 -0.026 0.000 1.194 78 L CA 1.359 56.159 54.840 -0.067 0.000 0.945 78 L CB 0.115 42.153 42.059 -0.037 0.000 1.212 78 L HN 0.635 nan 8.230 nan 0.000 0.490 79 Q N 7.051 126.849 119.800 -0.004 0.000 2.205 79 Q HA 0.366 4.706 4.340 -0.000 0.000 0.249 79 Q C -1.382 174.666 176.000 0.080 0.000 0.948 79 Q CA -2.131 53.691 55.803 0.032 0.000 0.895 79 Q CB 0.669 29.433 28.738 0.043 0.000 1.249 79 Q HN 0.319 nan 8.270 nan 0.000 0.458 80 P HA -0.166 nan 4.420 nan 0.000 0.218 80 P C 0.593 178.037 177.300 0.240 0.000 1.148 80 P CA 1.296 64.462 63.100 0.110 0.000 0.822 80 P CB 0.356 32.086 31.700 0.050 0.000 0.784 81 E N -0.325 119.997 120.200 0.204 0.000 2.476 81 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 81 E C 0.150 176.809 176.600 0.099 0.000 1.064 81 E CA 0.442 56.971 56.400 0.216 0.000 0.866 81 E CB -0.683 29.099 29.700 0.137 0.000 0.952 81 E HN 0.246 nan 8.360 nan 0.000 0.492 82 D N 1.128 121.630 120.400 0.171 0.000 2.349 82 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 82 D C 0.751 177.149 176.300 0.163 0.000 1.063 82 D CA -0.203 53.922 54.000 0.208 0.000 0.847 82 D CB -0.385 40.598 40.800 0.305 0.000 0.933 82 D HN 0.264 nan 8.370 nan 0.000 0.513 83 F N 1.271 121.301 119.950 0.134 0.000 2.527 83 F HA 0.449 4.976 4.527 -0.000 0.000 0.316 83 F C 1.038 176.844 175.800 0.010 0.000 1.258 83 F CA -0.188 57.875 58.000 0.106 0.000 1.314 83 F CB 0.168 39.199 39.000 0.051 0.000 1.200 83 F HN 0.082 nan 8.300 nan 0.000 0.577 84 G N 0.168 108.943 108.800 -0.042 0.000 2.343 84 G HA2 0.193 4.153 3.960 -0.000 0.000 0.562 84 G HA3 0.193 4.153 3.960 -0.000 0.000 0.562 84 G C -1.432 173.346 174.900 -0.203 0.000 1.269 84 G CA -0.560 44.392 45.100 -0.248 0.000 1.011 84 G HN 0.865 nan 8.290 nan 0.000 0.498 85 S N -0.392 115.150 115.700 -0.264 0.000 2.508 85 S HA 0.746 5.216 4.470 -0.000 0.000 0.284 85 S C -0.995 173.319 174.600 -0.477 0.000 1.192 85 S CA -0.301 57.735 58.200 -0.273 0.000 1.070 85 S CB 0.567 63.662 63.200 -0.176 0.000 1.004 85 S HN 0.486 nan 8.310 nan 0.000 0.493 86 Y N 2.221 122.372 120.300 -0.249 0.000 2.446 86 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 86 Y C -0.668 175.099 175.900 -0.223 0.000 1.055 86 Y CA -0.557 57.515 58.100 -0.047 0.000 1.101 86 Y CB 1.255 39.792 38.460 0.128 0.000 1.221 86 Y HN 0.573 nan 8.280 nan 0.000 0.460 87 Y N 0.497 121.094 120.300 0.494 0.000 2.534 87 Y HA 0.535 5.085 4.550 -0.000 0.000 0.345 87 Y C -0.561 175.502 175.900 0.272 0.000 1.031 87 Y CA -1.604 56.712 58.100 0.361 0.000 1.022 87 Y CB 1.615 40.280 38.460 0.341 0.000 1.292 87 Y HN 0.734 nan 8.280 nan 0.000 0.459 88 c N 1.623 120.275 118.600 0.087 0.000 2.382 88 c HA 0.819 5.389 4.570 -0.000 0.000 0.327 88 c C -0.765 173.208 174.090 -0.195 0.000 1.250 88 c CA -0.620 55.428 56.329 -0.469 0.000 1.707 88 c CB 1.119 42.940 42.510 -1.148 0.000 2.272 88 c HN 0.883 nan 8.230 nan 0.000 0.506 89 Q N 3.648 123.299 119.800 -0.248 0.000 2.323 89 Q HA 0.361 4.701 4.340 -0.000 0.000 0.271 89 Q C -0.763 175.093 176.000 -0.240 0.000 1.048 89 Q CA -0.174 55.400 55.803 -0.382 0.000 0.792 89 Q CB 1.478 29.762 28.738 -0.757 0.000 1.280 89 Q HN 1.069 nan 8.270 nan 0.000 0.441 90 H N 2.791 121.741 119.070 -0.201 0.000 2.615 90 H HA 0.152 4.708 4.556 -0.000 0.000 0.363 90 H C -0.826 174.546 175.328 0.073 0.000 1.148 90 H CA 0.311 56.309 56.048 -0.083 0.000 1.401 90 H CB 0.704 30.456 29.762 -0.016 0.000 1.461 90 H HN 0.937 nan 8.280 nan 0.000 0.588 91 H N 1.470 120.731 119.070 0.319 0.000 2.651 91 H HA 0.158 4.714 4.556 -0.000 0.000 0.241 91 H C -1.584 173.887 175.328 0.239 0.000 1.225 91 H CA -0.821 55.312 56.048 0.142 0.000 0.942 91 H CB -0.804 28.906 29.762 -0.086 0.000 1.996 91 H HN 0.516 nan 8.280 nan 0.000 0.600 92 Y N 2.169 122.656 120.300 0.312 0.000 2.491 92 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 92 Y C 0.626 176.592 175.900 0.109 0.000 0.969 92 Y CA 0.126 58.209 58.100 -0.029 0.000 1.241 92 Y CB 0.219 38.650 38.460 -0.048 0.000 1.105 92 Y HN 0.789 nan 8.280 nan 0.000 0.503 93 G N 3.562 112.218 108.800 -0.241 0.000 2.797 93 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 93 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 93 G C -0.137 174.758 174.900 -0.008 0.000 1.452 93 G CA -0.288 44.669 45.100 -0.238 0.000 0.986 93 G HN 1.153 nan 8.290 nan 0.000 0.595 94 T N 0.507 114.933 114.554 -0.213 0.000 2.882 94 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 94 T C -1.572 172.971 174.700 -0.262 0.000 1.014 94 T CA -0.581 61.204 62.100 -0.525 0.000 1.049 94 T CB 1.797 70.376 68.868 -0.481 0.000 1.001 94 T HN 0.774 nan 8.240 nan 0.000 0.525 95 P HA 0.297 nan 4.420 nan 0.000 0.284 95 P C -1.244 175.779 177.300 -0.462 0.000 1.253 95 P CA -0.735 62.094 63.100 -0.451 0.000 0.800 95 P CB 0.242 31.810 31.700 -0.219 0.000 0.961 96 Y N 0.436 120.623 120.300 -0.188 0.000 2.402 96 Y HA 0.355 4.905 4.550 -0.000 0.000 0.333 96 Y C 1.423 177.060 175.900 -0.438 0.000 1.076 96 Y CA -0.262 57.551 58.100 -0.479 0.000 1.299 96 Y CB -0.155 38.119 38.460 -0.310 0.000 1.197 96 Y HN 0.286 nan 8.280 nan 0.000 0.517 97 T N 0.519 114.776 114.554 -0.494 0.000 2.885 97 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 97 T C -0.751 173.803 174.700 -0.244 0.000 1.019 97 T CA -0.883 61.106 62.100 -0.185 0.000 1.010 97 T CB 1.177 70.013 68.868 -0.053 0.000 1.022 97 T HN 0.219 nan 8.240 nan 0.000 0.466 98 F N 0.570 120.476 119.950 -0.074 0.000 2.440 98 F HA 0.680 5.207 4.527 -0.000 0.000 0.328 98 F C 1.315 177.123 175.800 0.014 0.000 1.070 98 F CA -0.446 57.525 58.000 -0.049 0.000 1.011 98 F CB 1.109 40.029 39.000 -0.132 0.000 1.226 98 F HN 0.960 nan 8.300 nan 0.000 0.491 99 G N -0.195 108.749 108.800 0.240 0.000 2.580 99 G HA2 0.394 4.354 3.960 -0.000 0.000 0.278 99 G HA3 0.394 4.354 3.960 -0.000 0.000 0.278 99 G C 0.846 175.937 174.900 0.318 0.000 1.212 99 G CA -0.359 44.858 45.100 0.195 0.000 0.939 99 G HN 0.930 nan 8.290 nan 0.000 0.513 100 G N -1.293 107.655 108.800 0.246 0.000 2.956 100 G HA2 0.495 4.455 3.960 -0.000 0.000 0.207 100 G HA3 0.495 4.455 3.960 -0.000 0.000 0.207 100 G C 0.994 176.072 174.900 0.297 0.000 1.162 100 G CA 0.909 46.167 45.100 0.263 0.000 0.796 100 G HN 1.865 nan 8.290 nan 0.000 0.527 101 G N -1.348 107.596 108.800 0.239 0.000 2.787 101 G HA2 0.084 4.044 3.960 -0.000 0.000 0.685 101 G HA3 0.084 4.044 3.960 -0.000 0.000 0.685 101 G C -0.503 174.355 174.900 -0.070 0.000 1.437 101 G CA -0.293 44.653 45.100 -0.255 0.000 0.872 101 G HN 0.711 nan 8.290 nan 0.000 0.566 102 T N 1.271 115.773 114.554 -0.088 0.000 2.991 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.303 102 T C -0.153 174.605 174.700 0.097 0.000 1.015 102 T CA -0.653 61.489 62.100 0.069 0.000 1.007 102 T CB 1.668 70.627 68.868 0.152 0.000 1.034 102 T HN 0.632 nan 8.240 nan 0.000 0.446 103 K N 2.921 123.377 120.400 0.093 0.000 2.285 103 K HA 0.459 4.779 4.320 -0.000 0.000 0.286 103 K C -0.813 175.894 176.600 0.178 0.000 1.072 103 K CA -0.414 55.944 56.287 0.118 0.000 0.913 103 K CB 0.486 33.041 32.500 0.092 0.000 1.067 103 K HN 0.446 nan 8.250 nan 0.000 0.479 104 L N 3.667 125.037 121.223 0.246 0.000 2.280 104 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 104 L C -0.406 176.628 176.870 0.273 0.000 1.023 104 L CA -0.369 54.631 54.840 0.267 0.000 0.819 104 L CB 1.206 43.495 42.059 0.383 0.000 1.212 104 L HN 0.734 nan 8.230 nan 0.000 0.420 105 E N 4.522 124.861 120.200 0.231 0.000 2.222 105 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 105 E C -1.210 175.519 176.600 0.215 0.000 0.982 105 E CA -0.820 55.734 56.400 0.256 0.000 0.842 105 E CB 1.899 31.765 29.700 0.277 0.000 1.144 105 E HN 0.556 nan 8.360 nan 0.000 0.397 106 I N 4.784 125.467 120.570 0.188 0.000 2.337 106 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 106 I C 0.202 176.348 176.117 0.048 0.000 1.041 106 I CA -0.626 60.736 61.300 0.104 0.000 1.199 106 I CB 0.973 39.008 38.000 0.059 0.000 1.370 106 I HN 0.331 nan 8.210 nan 0.000 0.470 107 K N 6.742 127.190 120.400 0.079 0.000 2.469 107 K HA 0.328 4.648 4.320 -0.000 0.000 0.274 107 K C -0.198 176.275 176.600 -0.212 0.000 0.983 107 K CA -0.413 55.892 56.287 0.030 0.000 0.974 107 K CB 1.577 34.157 32.500 0.133 0.000 0.913 107 K HN 0.604 nan 8.250 nan 0.000 0.493 108 R N 0.582 120.773 120.500 -0.515 0.000 2.870 108 R HA 0.465 4.805 4.340 -0.000 0.000 0.262 108 R C -1.340 174.761 176.300 -0.330 0.000 1.112 108 R CA -0.547 55.266 56.100 -0.478 0.000 0.976 108 R CB 1.697 31.556 30.300 -0.735 0.000 1.261 108 R HN 0.774 nan 8.270 nan 0.000 0.453 109 A N 1.028 123.750 122.820 -0.163 0.000 2.332 109 A HA 0.274 4.594 4.320 -0.000 0.000 0.258 109 A C -0.483 177.174 177.584 0.122 0.000 1.087 109 A CA -0.349 51.688 52.037 -0.001 0.000 0.802 109 A CB 0.085 19.095 19.000 0.018 0.000 1.042 109 A HN 0.681 nan 8.150 nan 0.000 0.489 110 D N -0.008 120.542 120.400 0.250 0.000 2.362 110 D HA 0.439 5.079 4.640 -0.000 0.000 0.238 110 D C 0.062 176.535 176.300 0.288 0.000 1.212 110 D CA 1.302 55.527 54.000 0.375 0.000 0.902 110 D CB 0.839 41.810 40.800 0.285 0.000 1.180 110 D HN 0.777 nan 8.370 nan 0.000 0.445 111 A N 0.020 123.049 122.820 0.349 0.000 2.488 111 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 111 A C -0.737 176.964 177.584 0.196 0.000 1.045 111 A CA -0.636 51.542 52.037 0.235 0.000 0.703 111 A CB 1.432 20.550 19.000 0.196 0.000 1.271 111 A HN 0.552 nan 8.150 nan 0.000 0.400 112 A N 3.579 126.474 122.820 0.124 0.000 2.340 112 A HA 0.786 5.106 4.320 -0.000 0.000 0.268 112 A C -2.276 175.318 177.584 0.017 0.000 1.100 112 A CA -1.416 50.638 52.037 0.028 0.000 0.803 112 A CB -0.255 18.779 19.000 0.056 0.000 1.043 112 A HN 0.592 nan 8.150 nan 0.000 0.488 113 P HA 0.165 nan 4.420 nan 0.000 0.271 113 P C -0.475 176.854 177.300 0.049 0.000 1.218 113 P CA 0.096 63.222 63.100 0.042 0.000 0.780 113 P CB 0.496 32.083 31.700 -0.188 0.000 0.901 114 T N 1.777 116.392 114.554 0.103 0.000 3.151 114 T HA 0.212 4.562 4.350 -0.000 0.000 0.332 114 T C 0.401 175.159 174.700 0.097 0.000 1.245 114 T CA -0.320 61.830 62.100 0.082 0.000 1.019 114 T CB -0.329 68.591 68.868 0.087 0.000 1.109 114 T HN 0.095 nan 8.240 nan 0.000 0.621 115 V N 4.177 124.121 119.914 0.050 0.000 2.555 115 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 115 V C 0.252 176.375 176.094 0.048 0.000 1.044 115 V CA 0.010 62.333 62.300 0.038 0.000 1.026 115 V CB 0.835 32.636 31.823 -0.037 0.000 0.981 115 V HN 0.989 nan 8.190 nan 0.000 0.480 116 S N 5.915 121.669 115.700 0.089 0.000 2.649 116 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 116 S C -0.790 173.800 174.600 -0.016 0.000 1.176 116 S CA -0.542 57.670 58.200 0.021 0.000 0.988 116 S CB 1.459 64.728 63.200 0.114 0.000 1.071 116 S HN 0.631 nan 8.310 nan 0.000 0.478 117 I N 2.841 123.326 120.570 -0.141 0.000 2.498 117 I HA 0.749 4.919 4.170 -0.000 0.000 0.301 117 I C -1.767 174.157 176.117 -0.321 0.000 0.984 117 I CA -1.045 60.250 61.300 -0.009 0.000 1.204 117 I CB 0.748 38.891 38.000 0.238 0.000 1.362 117 I HN 0.641 nan 8.210 nan 0.000 0.471 118 F N 6.583 126.525 119.950 -0.013 0.000 2.547 118 F HA 0.594 5.121 4.527 -0.000 0.000 0.316 118 F C -2.373 173.301 175.800 -0.209 0.000 1.121 118 F CA -2.285 55.638 58.000 -0.130 0.000 0.911 118 F CB 1.302 40.239 39.000 -0.105 0.000 1.179 118 F HN 0.274 nan 8.300 nan 0.000 0.443 119 P HA 0.373 nan 4.420 nan 0.000 0.282 119 P C -2.719 174.418 177.300 -0.272 0.000 1.287 119 P CA -1.837 60.999 63.100 -0.439 0.000 0.792 119 P CB 0.053 31.303 31.700 -0.750 0.000 1.163 120 P HA 0.067 nan 4.420 nan 0.000 0.268 120 P C -0.143 177.033 177.300 -0.206 0.000 1.204 120 P CA 0.145 63.042 63.100 -0.339 0.000 0.768 120 P CB -0.030 31.349 31.700 -0.535 0.000 0.842 121 S N 0.960 116.576 115.700 -0.141 0.000 2.580 121 S HA 0.108 4.577 4.470 -0.000 0.000 0.274 121 S C 1.481 176.035 174.600 -0.077 0.000 1.329 121 S CA 0.082 58.229 58.200 -0.089 0.000 1.036 121 S CB 0.453 63.614 63.200 -0.065 0.000 0.919 121 S HN 0.481 nan 8.310 nan 0.000 0.515 122 S N 1.984 117.655 115.700 -0.049 0.000 2.374 122 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 122 S C 1.411 175.994 174.600 -0.029 0.000 1.037 122 S CA 1.504 59.686 58.200 -0.029 0.000 1.024 122 S CB -0.971 62.220 63.200 -0.015 0.000 0.861 122 S HN 0.822 nan 8.310 nan 0.000 0.456 123 E N 1.232 121.413 120.200 -0.031 0.000 2.114 123 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 123 E C 2.288 178.868 176.600 -0.034 0.000 1.008 123 E CA 1.722 58.105 56.400 -0.028 0.000 0.810 123 E CB -0.300 29.383 29.700 -0.029 0.000 0.739 123 E HN 0.716 nan 8.360 nan 0.000 0.456 124 Q N -0.281 119.489 119.800 -0.050 0.000 2.137 124 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 124 Q C 2.115 178.083 176.000 -0.054 0.000 0.960 124 Q CA 0.513 56.281 55.803 -0.059 0.000 0.847 124 Q CB 0.104 28.791 28.738 -0.086 0.000 0.915 124 Q HN 0.276 nan 8.270 nan 0.000 0.448 125 L N -0.121 121.069 121.223 -0.055 0.000 1.955 125 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 125 L C 2.487 179.351 176.870 -0.010 0.000 1.072 125 L CA 1.795 56.618 54.840 -0.028 0.000 0.755 125 L CB -1.044 41.011 42.059 -0.007 0.000 0.888 125 L HN 0.177 nan 8.230 nan 0.000 0.432 126 T N -0.516 114.033 114.554 -0.008 0.000 2.656 126 T HA -0.367 3.983 4.350 -0.000 0.000 0.262 126 T C 2.082 176.779 174.700 -0.005 0.000 1.070 126 T CA 2.430 64.527 62.100 -0.004 0.000 1.160 126 T CB -0.585 68.278 68.868 -0.008 0.000 0.855 126 T HN 0.597 nan 8.240 nan 0.000 0.456 127 S N 0.324 116.017 115.700 -0.013 0.000 2.368 127 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 127 S C 1.754 176.349 174.600 -0.009 0.000 1.030 127 S CA 1.802 59.994 58.200 -0.013 0.000 0.999 127 S CB -0.346 62.842 63.200 -0.019 0.000 0.844 127 S HN 1.089 nan 8.310 nan 0.000 0.459 128 G N -0.996 107.798 108.800 -0.010 0.000 2.240 128 G HA2 0.287 4.247 3.960 -0.000 0.000 0.181 128 G HA3 0.287 4.247 3.960 -0.000 0.000 0.181 128 G C 0.145 175.041 174.900 -0.006 0.000 1.028 128 G CA -0.176 44.923 45.100 -0.002 0.000 0.760 128 G HN 1.146 nan 8.290 nan 0.000 0.508 129 G N -1.065 107.721 108.800 -0.023 0.000 2.725 129 G HA2 0.986 4.946 3.960 -0.000 0.000 0.288 129 G HA3 0.986 4.946 3.960 -0.000 0.000 0.288 129 G C -0.916 173.936 174.900 -0.080 0.000 1.399 129 G CA -0.116 44.960 45.100 -0.039 0.000 0.859 129 G HN 1.677 nan 8.290 nan 0.000 0.479 130 A N -0.039 122.709 122.820 -0.121 0.000 2.485 130 A HA 0.728 5.048 4.320 -0.000 0.000 0.285 130 A C -0.637 176.777 177.584 -0.282 0.000 1.045 130 A CA -0.399 51.484 52.037 -0.256 0.000 0.792 130 A CB 1.378 20.141 19.000 -0.395 0.000 1.307 130 A HN 0.941 nan 8.150 nan 0.000 0.406 131 S N 1.085 116.614 115.700 -0.285 0.000 2.498 131 S HA 0.565 5.035 4.470 -0.000 0.000 0.317 131 S C -0.254 174.168 174.600 -0.296 0.000 1.090 131 S CA -0.462 57.580 58.200 -0.264 0.000 1.089 131 S CB 1.381 64.471 63.200 -0.185 0.000 0.997 131 S HN 0.715 nan 8.310 nan 0.000 0.470 132 V N 4.178 123.886 119.914 -0.343 0.000 2.383 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 132 V C 0.099 176.077 176.094 -0.193 0.000 1.036 132 V CA -0.610 61.538 62.300 -0.253 0.000 0.889 132 V CB 1.322 32.995 31.823 -0.249 0.000 0.985 132 V HN 0.607 nan 8.190 nan 0.000 0.459 133 V N 4.380 124.278 119.914 -0.027 0.000 2.547 133 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 133 V C -0.270 175.883 176.094 0.098 0.000 1.040 133 V CA -0.256 62.016 62.300 -0.047 0.000 0.913 133 V CB 1.865 33.513 31.823 -0.291 0.000 0.992 133 V HN 1.034 nan 8.190 nan 0.000 0.449 134 c N 5.863 124.468 118.600 0.009 0.000 2.608 134 c HA 0.707 5.277 4.570 -0.000 0.000 0.325 134 c C -1.163 172.804 174.090 -0.205 0.000 1.147 134 c CA -0.850 55.467 56.329 -0.020 0.000 1.359 134 c CB 0.498 43.018 42.510 0.016 0.000 1.912 134 c HN 0.677 nan 8.230 nan 0.000 0.466 135 F N 5.787 125.855 119.950 0.195 0.000 2.458 135 F HA 0.697 5.224 4.527 -0.000 0.000 0.336 135 F C -0.173 175.681 175.800 0.090 0.000 1.114 135 F CA -1.075 57.000 58.000 0.125 0.000 0.987 135 F CB 1.335 40.424 39.000 0.149 0.000 1.130 135 F HN 0.240 nan 8.300 nan 0.000 0.458 136 L N 4.529 125.908 121.223 0.260 0.000 2.457 136 L HA 0.393 4.733 4.340 -0.000 0.000 0.252 136 L C -0.424 176.649 176.870 0.338 0.000 1.132 136 L CA -0.620 54.325 54.840 0.176 0.000 0.938 136 L CB -0.081 41.975 42.059 -0.004 0.000 1.246 136 L HN 0.437 nan 8.230 nan 0.000 0.476 137 N N 1.137 120.000 118.700 0.272 0.000 2.458 137 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 137 N C -0.279 175.353 175.510 0.204 0.000 1.210 137 N CA -0.819 52.361 53.050 0.217 0.000 0.978 137 N CB 0.397 38.940 38.487 0.093 0.000 1.206 137 N HN 0.382 nan 8.380 nan 0.000 0.536 138 N N -0.749 117.988 118.700 0.061 0.000 2.650 138 N HA -0.214 4.526 4.740 -0.000 0.000 0.272 138 N C -1.323 174.228 175.510 0.068 0.000 1.058 138 N CA 0.635 53.683 53.050 -0.005 0.000 0.765 138 N CB -1.584 36.908 38.487 0.009 0.000 0.902 138 N HN 0.475 nan 8.380 nan 0.000 0.551 139 F N -2.156 117.839 119.950 0.076 0.000 2.579 139 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 139 F C -0.473 175.462 175.800 0.224 0.000 1.058 139 F CA -1.558 56.465 58.000 0.037 0.000 0.944 139 F CB 1.342 40.205 39.000 -0.229 0.000 1.245 139 F HN 0.020 nan 8.300 nan 0.000 0.477 140 Y N 2.538 123.041 120.300 0.338 0.000 2.386 140 Y HA 0.558 5.107 4.550 -0.000 0.000 0.334 140 Y C -2.697 173.513 175.900 0.516 0.000 1.002 140 Y CA -2.477 55.851 58.100 0.380 0.000 1.068 140 Y CB 2.398 40.983 38.460 0.208 0.000 1.203 140 Y HN 0.417 nan 8.280 nan 0.000 0.443 141 P HA -0.016 nan 4.420 nan 0.000 0.286 141 P C 0.229 177.463 177.300 -0.111 0.000 1.278 141 P CA 0.045 62.778 63.100 -0.611 0.000 0.785 141 P CB 0.712 32.209 31.700 -0.338 0.000 1.269 142 K N -0.027 120.183 120.400 -0.317 0.000 2.379 142 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 142 K C -0.351 176.295 176.600 0.077 0.000 1.031 142 K CA 0.419 56.489 56.287 -0.361 0.000 1.037 142 K CB -0.328 31.456 32.500 -1.194 0.000 0.824 142 K HN 0.279 nan 8.250 nan 0.000 0.516 143 D N 1.062 121.483 120.400 0.035 0.000 2.383 143 D HA 0.223 4.862 4.640 -0.000 0.000 0.252 143 D C -0.998 175.387 176.300 0.141 0.000 1.166 143 D CA 0.347 54.365 54.000 0.029 0.000 0.879 143 D CB 0.489 41.245 40.800 -0.073 0.000 1.164 143 D HN 0.208 nan 8.370 nan 0.000 0.462 144 I N 2.649 123.279 120.570 0.100 0.000 2.753 144 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 144 I C -1.794 174.344 176.117 0.036 0.000 1.425 144 I CA -0.529 60.779 61.300 0.013 0.000 1.039 144 I CB 1.694 39.522 38.000 -0.287 0.000 1.349 144 I HN 0.358 nan 8.210 nan 0.000 0.430 145 N N 6.064 124.751 118.700 -0.021 0.000 2.314 145 N HA 0.776 5.516 4.740 -0.000 0.000 0.294 145 N C -2.066 173.395 175.510 -0.081 0.000 1.029 145 N CA -0.455 52.586 53.050 -0.016 0.000 0.845 145 N CB 2.079 40.558 38.487 -0.015 0.000 1.321 145 N HN 0.296 nan 8.380 nan 0.000 0.481 146 V N 2.665 122.518 119.914 -0.100 0.000 2.487 146 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 146 V C -0.059 175.907 176.094 -0.212 0.000 1.028 146 V CA -0.774 61.395 62.300 -0.219 0.000 0.860 146 V CB 1.369 33.009 31.823 -0.305 0.000 0.991 146 V HN 0.697 nan 8.190 nan 0.000 0.427 147 K N 2.764 123.024 120.400 -0.234 0.000 2.156 147 K HA 0.564 4.884 4.320 -0.000 0.000 0.250 147 K C -1.697 174.776 176.600 -0.211 0.000 0.955 147 K CA -0.607 55.599 56.287 -0.134 0.000 0.855 147 K CB 1.650 34.106 32.500 -0.074 0.000 1.101 147 K HN 0.635 nan 8.250 nan 0.000 0.434 148 W N 2.170 123.458 121.300 -0.019 0.000 2.471 148 W HA 0.360 5.020 4.660 -0.000 0.000 0.318 148 W C -0.584 175.905 176.519 -0.050 0.000 1.034 148 W CA -0.681 56.653 57.345 -0.019 0.000 1.224 148 W CB 1.605 31.068 29.460 0.005 0.000 1.335 148 W HN 0.249 nan 8.180 nan 0.000 0.452 149 K N 4.332 124.836 120.400 0.173 0.000 2.464 149 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 149 K C -0.487 176.052 176.600 -0.101 0.000 1.000 149 K CA -0.563 55.730 56.287 0.010 0.000 0.951 149 K CB 1.239 33.715 32.500 -0.040 0.000 1.183 149 K HN 0.489 nan 8.250 nan 0.000 0.445 150 I N 3.627 124.097 120.570 -0.167 0.000 2.329 150 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 150 I C -0.203 175.551 176.117 -0.606 0.000 1.109 150 I CA 0.702 61.736 61.300 -0.443 0.000 1.297 150 I CB 0.031 37.872 38.000 -0.264 0.000 1.433 150 I HN 0.793 nan 8.210 nan 0.000 0.509 151 D N 5.005 125.012 120.400 -0.655 0.000 3.077 151 D HA -0.216 4.424 4.640 -0.000 0.000 0.217 151 D C 0.797 176.931 176.300 -0.277 0.000 1.162 151 D CA 1.636 55.354 54.000 -0.470 0.000 0.943 151 D CB -0.967 39.522 40.800 -0.518 0.000 1.122 151 D HN 1.035 nan 8.370 nan 0.000 0.413 152 G N -2.643 106.022 108.800 -0.224 0.000 2.481 152 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.200 152 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.200 152 G C 0.329 175.162 174.900 -0.110 0.000 1.012 152 G CA 0.270 45.290 45.100 -0.134 0.000 0.676 152 G HN 0.589 nan 8.290 nan 0.000 0.488 153 S N 1.221 116.835 115.700 -0.142 0.000 2.584 153 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 153 S C 0.088 174.643 174.600 -0.074 0.000 1.311 153 S CA -0.310 57.832 58.200 -0.095 0.000 1.034 153 S CB 1.924 65.065 63.200 -0.099 0.000 0.939 153 S HN 0.542 nan 8.310 nan 0.000 0.513 154 E N 1.879 122.061 120.200 -0.031 0.000 2.319 154 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 154 E C -0.271 176.342 176.600 0.021 0.000 1.050 154 E CA -0.582 55.824 56.400 0.010 0.000 0.878 154 E CB 0.702 30.413 29.700 0.018 0.000 1.066 154 E HN 0.581 nan 8.360 nan 0.000 0.406 155 R N 3.577 124.116 120.500 0.065 0.000 2.513 155 R HA 0.181 4.521 4.340 -0.000 0.000 0.301 155 R C 0.035 176.386 176.300 0.085 0.000 0.968 155 R CA -0.361 55.771 56.100 0.054 0.000 0.872 155 R CB 1.195 31.511 30.300 0.027 0.000 1.177 155 R HN 0.644 nan 8.270 nan 0.000 0.444 156 Q N 1.411 121.248 119.800 0.062 0.000 2.408 156 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 156 Q C -0.104 175.930 176.000 0.056 0.000 0.919 156 Q CA 0.178 56.023 55.803 0.070 0.000 0.932 156 Q CB 0.515 29.286 28.738 0.055 0.000 1.058 156 Q HN 0.466 nan 8.270 nan 0.000 0.517 157 N N -0.242 118.480 118.700 0.036 0.000 2.424 157 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 157 N C -0.024 175.484 175.510 -0.003 0.000 0.985 157 N CA 0.470 53.533 53.050 0.021 0.000 0.921 157 N CB 1.512 40.010 38.487 0.018 0.000 1.149 157 N HN 0.294 nan 8.380 nan 0.000 0.492 158 G N 1.723 110.515 108.800 -0.013 0.000 2.198 158 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.156 158 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.156 158 G C -0.615 174.237 174.900 -0.081 0.000 1.012 158 G CA -0.287 44.780 45.100 -0.054 0.000 0.692 158 G HN 0.459 nan 8.290 nan 0.000 0.492 159 V N 1.736 121.638 119.914 -0.020 0.000 2.370 159 V HA 0.714 4.834 4.120 -0.000 0.000 0.283 159 V C 0.347 176.471 176.094 0.050 0.000 1.023 159 V CA -0.626 61.688 62.300 0.023 0.000 0.857 159 V CB 1.590 33.504 31.823 0.152 0.000 0.985 159 V HN 0.278 nan 8.190 nan 0.000 0.443 160 L N 5.227 126.470 121.223 0.033 0.000 2.333 160 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 160 L C -0.279 176.599 176.870 0.013 0.000 1.004 160 L CA -0.384 54.477 54.840 0.034 0.000 0.820 160 L CB 1.658 43.725 42.059 0.013 0.000 1.247 160 L HN 0.562 nan 8.230 nan 0.000 0.416 161 N N 1.504 120.200 118.700 -0.007 0.000 2.314 161 N HA 0.548 5.288 4.740 -0.000 0.000 0.304 161 N C -1.132 174.180 175.510 -0.330 0.000 1.073 161 N CA -0.357 52.549 53.050 -0.240 0.000 0.822 161 N CB 2.378 40.670 38.487 -0.324 0.000 1.280 161 N HN 0.512 nan 8.380 nan 0.000 0.489 162 S N 1.499 116.878 115.700 -0.535 0.000 2.548 162 S HA 0.622 5.092 4.470 -0.000 0.000 0.276 162 S C -1.867 172.538 174.600 -0.324 0.000 1.129 162 S CA -0.761 57.318 58.200 -0.201 0.000 0.931 162 S CB 0.863 64.067 63.200 0.008 0.000 1.068 162 S HN 0.445 nan 8.310 nan 0.000 0.480 163 W N 3.696 125.068 121.300 0.119 0.000 2.656 163 W HA 0.322 4.982 4.660 -0.000 0.000 0.327 163 W C 0.868 177.452 176.519 0.109 0.000 1.041 163 W CA -0.833 56.591 57.345 0.132 0.000 1.229 163 W CB 1.803 31.337 29.460 0.124 0.000 1.397 163 W HN 0.889 nan 8.180 nan 0.000 0.479 164 T N -1.167 113.557 114.554 0.283 0.000 2.773 164 T HA 0.126 4.476 4.350 -0.000 0.000 0.337 164 T C -0.073 174.761 174.700 0.225 0.000 1.086 164 T CA 0.032 62.239 62.100 0.179 0.000 0.998 164 T CB 1.122 70.033 68.868 0.072 0.000 1.281 164 T HN 0.210 nan 8.240 nan 0.000 0.525 165 D N -0.224 120.247 120.400 0.119 0.000 2.272 165 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 165 D C -0.085 176.124 176.300 -0.152 0.000 0.990 165 D CA -0.465 53.593 54.000 0.098 0.000 0.931 165 D CB 1.612 42.480 40.800 0.112 0.000 1.195 165 D HN 0.658 nan 8.370 nan 0.000 0.477 166 Q N 1.146 120.733 119.800 -0.354 0.000 2.485 166 Q HA -0.136 4.204 4.340 -0.000 0.000 0.348 166 Q C -0.598 174.939 176.000 -0.773 0.000 1.097 166 Q CA 0.656 55.939 55.803 -0.867 0.000 1.079 166 Q CB 0.394 28.636 28.738 -0.828 0.000 1.108 166 Q HN 0.297 nan 8.270 nan 0.000 0.400 167 D N 0.737 120.785 120.400 -0.587 0.000 2.360 167 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 167 D C 0.213 176.256 176.300 -0.428 0.000 1.184 167 D CA 0.167 53.930 54.000 -0.394 0.000 0.930 167 D CB 1.088 41.733 40.800 -0.258 0.000 1.161 167 D HN 0.426 nan 8.370 nan 0.000 0.447 168 S N -0.267 115.296 115.700 -0.228 0.000 2.502 168 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 168 S C 1.488 176.065 174.600 -0.040 0.000 1.061 168 S CA 0.020 58.175 58.200 -0.074 0.000 0.935 168 S CB 0.111 63.386 63.200 0.126 0.000 0.809 168 S HN 0.340 nan 8.310 nan 0.000 0.510 169 K N 1.065 121.435 120.400 -0.050 0.000 2.280 169 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 169 K C 0.754 177.319 176.600 -0.057 0.000 1.047 169 K CA 1.686 57.950 56.287 -0.038 0.000 0.942 169 K CB 0.019 32.499 32.500 -0.034 0.000 0.739 169 K HN 0.503 nan 8.250 nan 0.000 0.457 170 D N -3.570 116.772 120.400 -0.096 0.000 2.401 170 D HA 0.056 4.696 4.640 -0.000 0.000 0.269 170 D C 0.144 176.356 176.300 -0.147 0.000 1.117 170 D CA -0.079 53.860 54.000 -0.101 0.000 0.829 170 D CB 0.528 41.279 40.800 -0.081 0.000 1.350 170 D HN -0.144 nan 8.370 nan 0.000 0.529 171 S N -0.921 114.651 115.700 -0.213 0.000 3.091 171 S HA -0.143 4.327 4.470 -0.000 0.000 0.275 171 S C 0.476 174.889 174.600 -0.311 0.000 1.306 171 S CA 0.908 58.941 58.200 -0.278 0.000 1.083 171 S CB -2.395 60.666 63.200 -0.231 0.000 1.313 171 S HN 0.877 nan 8.310 nan 0.000 0.673 172 T N -1.121 113.266 114.554 -0.278 0.000 2.897 172 T HA 0.772 5.122 4.350 -0.000 0.000 0.278 172 T C -0.340 174.076 174.700 -0.473 0.000 0.981 172 T CA -0.525 61.459 62.100 -0.193 0.000 0.973 172 T CB 1.055 69.857 68.868 -0.111 0.000 1.092 172 T HN 0.150 nan 8.240 nan 0.000 0.543 173 Y N -0.736 119.341 120.300 -0.371 0.000 2.549 173 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 173 Y C 0.491 175.873 175.900 -0.863 0.000 1.053 173 Y CA -0.690 57.048 58.100 -0.603 0.000 1.105 173 Y CB 2.665 40.684 38.460 -0.734 0.000 1.258 173 Y HN 0.828 nan 8.280 nan 0.000 0.478 174 S N 2.705 118.268 115.700 -0.229 0.000 2.627 174 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 174 S C -1.412 173.328 174.600 0.234 0.000 1.127 174 S CA -0.880 57.330 58.200 0.016 0.000 0.863 174 S CB 2.210 65.421 63.200 0.019 0.000 1.121 174 S HN 0.634 nan 8.310 nan 0.000 0.479 175 M N 1.222 120.979 119.600 0.262 0.000 2.562 175 M HA 0.483 4.962 4.480 -0.000 0.000 0.281 175 M C -2.017 174.294 176.300 0.018 0.000 1.195 175 M CA -0.285 55.023 55.300 0.013 0.000 0.888 175 M CB 1.874 34.365 32.600 -0.182 0.000 1.731 175 M HN 0.630 nan 8.290 nan 0.000 0.493 176 S N 1.198 116.831 115.700 -0.111 0.000 2.532 176 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 176 S C -1.235 173.286 174.600 -0.131 0.000 1.083 176 S CA -0.427 57.770 58.200 -0.004 0.000 1.025 176 S CB 1.921 65.182 63.200 0.101 0.000 1.056 176 S HN 0.617 nan 8.310 nan 0.000 0.494 177 S N 1.818 117.509 115.700 -0.015 0.000 2.521 177 S HA 0.715 5.185 4.470 -0.000 0.000 0.295 177 S C -1.202 173.551 174.600 0.255 0.000 1.098 177 S CA -0.354 57.928 58.200 0.136 0.000 0.999 177 S CB 1.378 64.716 63.200 0.231 0.000 1.034 177 S HN 0.607 nan 8.310 nan 0.000 0.483 178 T N 4.671 119.315 114.554 0.149 0.000 2.890 178 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 178 T C -1.357 173.219 174.700 -0.207 0.000 0.993 178 T CA -0.341 61.738 62.100 -0.036 0.000 0.979 178 T CB 0.968 69.799 68.868 -0.062 0.000 0.967 178 T HN 0.522 nan 8.240 nan 0.000 0.441 179 L N 4.762 125.668 121.223 -0.529 0.000 2.262 179 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 179 L C -0.289 176.361 176.870 -0.367 0.000 1.035 179 L CA 0.235 54.710 54.840 -0.607 0.000 0.820 179 L CB 0.776 42.146 42.059 -1.148 0.000 1.204 179 L HN 0.574 nan 8.230 nan 0.000 0.424 180 T N 6.452 120.871 114.554 -0.225 0.000 2.786 180 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 180 T C -0.551 174.089 174.700 -0.101 0.000 0.992 180 T CA -0.380 61.626 62.100 -0.158 0.000 0.954 180 T CB 1.051 69.850 68.868 -0.116 0.000 0.934 180 T HN 0.392 nan 8.240 nan 0.000 0.440 181 L N 0.567 121.743 121.223 -0.078 0.000 2.251 181 L HA 0.775 5.114 4.340 -0.000 0.000 0.244 181 L C 0.315 177.183 176.870 -0.003 0.000 1.095 181 L CA -1.274 53.556 54.840 -0.016 0.000 0.910 181 L CB 0.324 42.406 42.059 0.038 0.000 1.516 181 L HN 0.405 nan 8.230 nan 0.000 0.429 182 T N -1.551 113.022 114.554 0.032 0.000 2.849 182 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 182 T C 0.748 175.504 174.700 0.094 0.000 1.004 182 T CA -0.673 61.450 62.100 0.039 0.000 1.021 182 T CB 1.041 69.933 68.868 0.041 0.000 1.013 182 T HN 0.608 nan 8.240 nan 0.000 0.527 183 K N 0.476 120.928 120.400 0.087 0.000 2.504 183 K HA -0.112 4.208 4.320 -0.000 0.000 0.195 183 K C 1.273 177.955 176.600 0.135 0.000 1.036 183 K CA 0.700 57.082 56.287 0.160 0.000 0.984 183 K CB -0.114 32.453 32.500 0.112 0.000 0.788 183 K HN 0.599 nan 8.250 nan 0.000 0.488 184 D N 1.244 121.695 120.400 0.085 0.000 2.091 184 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 184 D C 1.683 178.017 176.300 0.057 0.000 0.980 184 D CA 1.221 55.252 54.000 0.052 0.000 0.831 184 D CB 0.185 41.007 40.800 0.035 0.000 0.987 184 D HN 0.355 nan 8.370 nan 0.000 0.460 185 E N -1.512 118.741 120.200 0.089 0.000 2.107 185 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 185 E C 2.110 178.815 176.600 0.176 0.000 0.982 185 E CA 0.392 56.862 56.400 0.117 0.000 0.809 185 E CB -0.285 29.493 29.700 0.130 0.000 0.756 185 E HN 0.268 nan 8.360 nan 0.000 0.459 186 Y N 2.041 122.390 120.300 0.082 0.000 2.070 186 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 186 Y C 1.829 177.809 175.900 0.134 0.000 1.148 186 Y CA 2.091 60.241 58.100 0.083 0.000 1.125 186 Y CB -0.138 38.303 38.460 -0.030 0.000 0.975 186 Y HN 0.048 nan 8.280 nan 0.000 0.492 187 E N 0.088 120.217 120.200 -0.117 0.000 2.472 187 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 187 E C 1.587 178.109 176.600 -0.129 0.000 1.046 187 E CA 0.434 56.726 56.400 -0.181 0.000 0.871 187 E CB -0.202 29.480 29.700 -0.030 0.000 0.806 187 E HN 0.417 nan 8.360 nan 0.000 0.533 188 R N 0.546 120.994 120.500 -0.088 0.000 2.391 188 R HA 0.063 4.403 4.340 -0.000 0.000 0.249 188 R C -0.538 175.609 176.300 -0.255 0.000 0.957 188 R CA 0.303 56.322 56.100 -0.136 0.000 1.093 188 R CB 0.009 30.248 30.300 -0.101 0.000 1.156 188 R HN 0.151 nan 8.270 nan 0.000 0.526 189 H N -2.469 116.555 119.070 -0.077 0.000 3.042 189 H HA 0.132 4.688 4.556 -0.000 0.000 0.346 189 H C -0.308 174.954 175.328 -0.110 0.000 1.294 189 H CA -0.735 55.249 56.048 -0.107 0.000 1.141 189 H CB 1.766 31.437 29.762 -0.152 0.000 1.872 189 H HN -0.113 nan 8.280 nan 0.000 0.541 190 N N -0.393 118.317 118.700 0.017 0.000 2.591 190 N HA 0.073 4.813 4.740 -0.000 0.000 0.200 190 N C -0.146 175.299 175.510 -0.109 0.000 1.040 190 N CA 0.394 53.438 53.050 -0.009 0.000 0.911 190 N CB 0.721 39.208 38.487 -0.000 0.000 1.259 190 N HN 0.300 nan 8.380 nan 0.000 0.438 191 S N 0.045 115.583 115.700 -0.271 0.000 2.499 191 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 191 S C -1.450 172.703 174.600 -0.746 0.000 1.257 191 S CA -0.181 57.806 58.200 -0.355 0.000 1.050 191 S CB -0.103 62.960 63.200 -0.229 0.000 0.937 191 S HN 0.234 nan 8.310 nan 0.000 0.490 192 Y N 2.206 122.207 120.300 -0.499 0.000 2.332 192 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 192 Y C 0.464 176.195 175.900 -0.282 0.000 0.978 192 Y CA -0.595 57.187 58.100 -0.531 0.000 1.205 192 Y CB 1.912 39.697 38.460 -1.125 0.000 1.131 192 Y HN 0.425 nan 8.280 nan 0.000 0.462 193 T N 2.900 117.484 114.554 0.049 0.000 2.841 193 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 193 T C -1.305 173.451 174.700 0.092 0.000 1.000 193 T CA -0.529 61.609 62.100 0.062 0.000 0.977 193 T CB 1.116 69.966 68.868 -0.029 0.000 0.979 193 T HN 0.698 nan 8.240 nan 0.000 0.446 194 c N 4.159 122.696 118.600 -0.104 0.000 2.301 194 c HA 0.626 5.196 4.570 -0.000 0.000 0.323 194 c C -0.419 173.450 174.090 -0.368 0.000 1.265 194 c CA -0.456 55.552 56.329 -0.535 0.000 1.503 194 c CB -0.567 41.557 42.510 -0.644 0.000 2.195 194 c HN 0.954 nan 8.230 nan 0.000 0.477 195 E N 4.191 124.166 120.200 -0.374 0.000 2.186 195 E HA 0.525 4.875 4.350 -0.000 0.000 0.255 195 E C -0.466 176.003 176.600 -0.219 0.000 0.881 195 E CA -0.172 56.088 56.400 -0.233 0.000 0.752 195 E CB 1.753 31.361 29.700 -0.153 0.000 1.176 195 E HN 0.870 nan 8.360 nan 0.000 0.421 196 A N 2.993 125.697 122.820 -0.192 0.000 2.320 196 A HA 0.327 4.647 4.320 -0.000 0.000 0.287 196 A C 0.059 177.579 177.584 -0.107 0.000 1.181 196 A CA -0.187 51.747 52.037 -0.172 0.000 0.831 196 A CB 0.994 19.871 19.000 -0.205 0.000 1.102 196 A HN 0.421 nan 8.150 nan 0.000 0.513 197 T N 2.884 117.387 114.554 -0.086 0.000 2.756 197 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 197 T C -0.804 173.894 174.700 -0.004 0.000 0.985 197 T CA -0.149 61.925 62.100 -0.043 0.000 0.955 197 T CB -0.203 68.639 68.868 -0.044 0.000 0.930 197 T HN 0.728 nan 8.240 nan 0.000 0.451 198 H N 3.232 122.237 119.070 -0.109 0.000 2.930 198 H HA 0.264 4.819 4.556 -0.000 0.000 0.371 198 H C 0.840 176.136 175.328 -0.053 0.000 1.169 198 H CA -0.602 55.382 56.048 -0.106 0.000 1.157 198 H CB 1.964 31.636 29.762 -0.151 0.000 1.789 198 H HN 0.673 nan 8.280 nan 0.000 0.547 199 K N 1.117 121.209 120.400 -0.513 0.000 2.160 199 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 199 K C 1.074 177.606 176.600 -0.113 0.000 1.047 199 K CA 2.414 58.520 56.287 -0.302 0.000 0.930 199 K CB -0.295 31.996 32.500 -0.348 0.000 0.720 199 K HN 0.512 nan 8.250 nan 0.000 0.450 200 T N -1.906 112.653 114.554 0.007 0.000 3.155 200 T HA 0.031 4.381 4.350 -0.000 0.000 0.264 200 T C 0.549 175.299 174.700 0.083 0.000 1.160 200 T CA 0.227 62.402 62.100 0.125 0.000 1.075 200 T CB -0.090 68.953 68.868 0.292 0.000 0.921 200 T HN 0.192 nan 8.240 nan 0.000 0.533 201 S N -0.502 115.226 115.700 0.047 0.000 2.570 201 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 201 S C 0.770 175.373 174.600 0.004 0.000 1.149 201 S CA -0.277 57.940 58.200 0.028 0.000 0.837 201 S CB 1.633 64.852 63.200 0.032 0.000 1.124 201 S HN 0.337 nan 8.310 nan 0.000 0.465 202 T N -0.102 114.453 114.554 0.000 0.000 3.037 202 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 202 T C 0.589 175.283 174.700 -0.011 0.000 1.073 202 T CA 0.221 62.316 62.100 -0.008 0.000 1.091 202 T CB -0.227 68.637 68.868 -0.007 0.000 0.935 202 T HN 0.619 nan 8.240 nan 0.000 0.488 203 S N 2.952 118.647 115.700 -0.008 0.000 2.437 203 S HA 0.589 5.059 4.470 -0.000 0.000 0.305 203 S C -2.878 171.713 174.600 -0.015 0.000 1.109 203 S CA -1.711 56.482 58.200 -0.012 0.000 1.099 203 S CB 1.229 64.423 63.200 -0.010 0.000 1.004 203 S HN 0.084 nan 8.310 nan 0.000 0.475 204 P HA 0.201 nan 4.420 nan 0.000 0.269 204 P C -0.778 176.498 177.300 -0.040 0.000 1.217 204 P CA -0.377 62.701 63.100 -0.038 0.000 0.783 204 P CB 0.311 31.980 31.700 -0.053 0.000 0.898 205 I N 1.265 121.803 120.570 -0.054 0.000 2.297 205 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 205 I C 0.451 176.522 176.117 -0.077 0.000 1.033 205 I CA -0.315 60.952 61.300 -0.055 0.000 1.253 205 I CB 1.227 39.193 38.000 -0.056 0.000 1.396 205 I HN 0.025 nan 8.210 nan 0.000 0.476 206 V N 7.275 127.153 119.914 -0.059 0.000 2.630 206 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 206 V C -0.659 175.407 176.094 -0.046 0.000 1.046 206 V CA -0.379 61.882 62.300 -0.066 0.000 0.934 206 V CB 1.804 33.594 31.823 -0.055 0.000 1.003 206 V HN 0.616 nan 8.190 nan 0.000 0.451 207 K N 3.177 123.550 120.400 -0.045 0.000 2.535 207 K HA 0.746 5.066 4.320 -0.000 0.000 0.250 207 K C -0.853 175.773 176.600 0.042 0.000 0.948 207 K CA -0.108 56.175 56.287 -0.006 0.000 0.796 207 K CB 2.049 34.541 32.500 -0.012 0.000 1.216 207 K HN 0.802 nan 8.250 nan 0.000 0.432 208 S N 1.721 117.472 115.700 0.085 0.000 2.851 208 S HA 0.920 5.390 4.470 -0.000 0.000 0.313 208 S C -1.802 172.964 174.600 0.276 0.000 1.163 208 S CA -0.564 57.712 58.200 0.128 0.000 0.850 208 S CB 0.550 63.773 63.200 0.038 0.000 1.245 208 S HN 0.464 nan 8.310 nan 0.000 0.558 209 F N -0.087 119.933 119.950 0.118 0.000 2.842 209 F HA 0.612 5.139 4.527 -0.000 0.000 0.319 209 F C -2.076 173.818 175.800 0.157 0.000 1.159 209 F CA -1.059 57.015 58.000 0.125 0.000 0.902 209 F CB 0.648 39.723 39.000 0.126 0.000 1.311 209 F HN 0.371 nan 8.300 nan 0.000 0.453 210 N N 2.098 121.063 118.700 0.442 0.000 2.479 210 N HA 0.311 5.051 4.740 -0.000 0.000 0.261 210 N C 0.676 176.471 175.510 0.475 0.000 0.979 210 N CA -0.648 52.582 53.050 0.299 0.000 0.930 210 N CB 2.099 40.695 38.487 0.181 0.000 1.172 210 N HN 0.864 nan 8.380 nan 0.000 0.499 211 R N 2.917 123.669 120.500 0.421 0.000 2.094 211 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 211 R C 1.453 177.882 176.300 0.216 0.000 1.137 211 R CA 1.814 58.146 56.100 0.387 0.000 0.943 211 R CB -0.095 30.203 30.300 -0.002 0.000 0.850 211 R HN 0.587 nan 8.270 nan 0.000 0.433 212 N N 1.063 119.839 118.700 0.127 0.000 2.223 212 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 212 N C -0.187 175.376 175.510 0.088 0.000 1.016 212 N CA 1.396 54.494 53.050 0.079 0.000 0.863 212 N CB -0.160 38.352 38.487 0.041 0.000 0.983 212 N HN 0.415 nan 8.380 nan 0.000 0.429 213 E N 0.632 120.900 120.200 0.113 0.000 2.280 213 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 213 E C -0.392 176.262 176.600 0.090 0.000 1.325 213 E CA -0.321 56.134 56.400 0.091 0.000 1.486 213 E CB -0.456 29.293 29.700 0.083 0.000 1.466 213 E HN 0.377 nan 8.360 nan 0.000 0.473 214 C N 0.000 119.345 119.300 0.075 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568