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 1ots_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 I N 0.722 121.253 120.570 -0.066 0.000 2.826 2 I HA 0.041 4.212 4.170 0.002 0.000 0.295 2 I C 0.432 176.508 176.117 -0.068 0.000 1.213 2 I CA -0.146 61.117 61.300 -0.063 0.000 1.436 2 I CB 0.036 37.989 38.000 -0.078 0.000 1.348 2 I HN 0.300 nan 8.210 nan 0.000 0.570 3 V N 8.222 128.110 119.914 -0.044 0.000 2.333 3 V HA 0.290 4.411 4.120 0.002 0.000 0.274 3 V C 0.360 176.437 176.094 -0.029 0.000 1.028 3 V CA -0.600 61.681 62.300 -0.033 0.000 0.851 3 V CB 1.176 32.990 31.823 -0.015 0.000 1.000 3 V HN 0.405 nan 8.190 nan 0.000 0.456 4 L N 4.908 126.109 121.223 -0.037 0.000 2.264 4 L HA 0.482 4.824 4.340 0.002 0.000 0.289 4 L C 0.286 177.162 176.870 0.009 0.000 1.044 4 L CA 0.011 54.830 54.840 -0.036 0.000 0.807 4 L CB 1.334 43.342 42.059 -0.085 0.000 1.192 4 L HN 0.544 nan 8.230 nan 0.000 0.425 5 T N 3.032 117.603 114.554 0.027 0.000 2.788 5 T HA 0.269 4.620 4.350 0.002 0.000 0.296 5 T C -0.241 174.508 174.700 0.081 0.000 1.009 5 T CA -0.596 61.536 62.100 0.053 0.000 0.949 5 T CB 0.994 69.890 68.868 0.047 0.000 0.946 5 T HN 0.458 nan 8.240 nan 0.000 0.453 6 Q N 2.156 122.018 119.800 0.103 0.000 2.314 6 Q HA 0.268 4.609 4.340 0.002 0.000 0.257 6 Q C 1.136 177.212 176.000 0.128 0.000 0.975 6 Q CA -0.336 55.556 55.803 0.148 0.000 0.933 6 Q CB 1.384 30.230 28.738 0.181 0.000 1.195 6 Q HN 0.689 nan 8.270 nan 0.000 0.426 7 S N 3.998 119.778 115.700 0.133 0.000 2.557 7 S HA -0.087 4.385 4.470 0.002 0.000 0.225 7 S C -1.486 173.164 174.600 0.083 0.000 1.092 7 S CA 0.636 58.895 58.200 0.098 0.000 1.310 7 S CB -0.669 62.588 63.200 0.095 0.000 1.147 7 S HN 0.518 nan 8.310 nan 0.000 0.402 8 P HA 0.265 nan 4.420 nan 0.000 0.265 8 P C -0.291 177.052 177.300 0.072 0.000 1.222 8 P CA 0.289 63.427 63.100 0.064 0.000 0.767 8 P CB 0.792 32.526 31.700 0.057 0.000 0.801 9 A N 4.772 127.625 122.820 0.056 0.000 1.930 9 A HA 0.017 4.338 4.320 0.002 0.000 0.217 9 A C 0.860 178.472 177.584 0.047 0.000 1.175 9 A CA 1.240 53.309 52.037 0.054 0.000 0.627 9 A CB -0.407 18.616 19.000 0.038 0.000 0.815 9 A HN 0.545 nan 8.150 nan 0.000 0.443 10 I N -0.342 120.253 120.570 0.041 0.000 2.656 10 I HA 0.460 4.631 4.170 0.002 0.000 0.292 10 I C -0.683 175.463 176.117 0.048 0.000 1.144 10 I CA -0.483 60.843 61.300 0.042 0.000 1.038 10 I CB 2.115 40.128 38.000 0.021 0.000 1.244 10 I HN 0.441 nan 8.210 nan 0.000 0.420 11 M N 2.738 122.377 119.600 0.065 0.000 2.470 11 M HA 0.680 5.161 4.480 0.002 0.000 0.285 11 M C -1.785 174.567 176.300 0.088 0.000 1.213 11 M CA -0.459 54.880 55.300 0.065 0.000 0.901 11 M CB 2.498 35.131 32.600 0.055 0.000 1.718 11 M HN 0.334 nan 8.290 nan 0.000 0.469 12 S N 1.459 117.215 115.700 0.093 0.000 2.500 12 S HA 0.962 5.433 4.470 0.002 0.000 0.301 12 S C -1.074 173.580 174.600 0.089 0.000 1.092 12 S CA -0.659 57.616 58.200 0.125 0.000 1.030 12 S CB 1.879 65.194 63.200 0.193 0.000 1.031 12 S HN 0.913 nan 8.310 nan 0.000 0.483 13 A N 1.818 124.682 122.820 0.072 0.000 2.437 13 A HA 0.813 5.134 4.320 0.002 0.000 0.293 13 A C -0.325 177.273 177.584 0.022 0.000 1.038 13 A CA -0.683 51.376 52.037 0.037 0.000 0.708 13 A CB 0.906 19.914 19.000 0.013 0.000 1.251 13 A HN 1.051 nan 8.150 nan 0.000 0.409 14 A N 3.333 126.158 122.820 0.009 0.000 2.445 14 A HA 0.647 4.968 4.320 0.002 0.000 0.242 14 A C -2.354 175.220 177.584 -0.016 0.000 1.075 14 A CA -1.051 50.980 52.037 -0.011 0.000 0.777 14 A CB -0.630 18.361 19.000 -0.016 0.000 1.013 14 A HN 0.554 nan 8.150 nan 0.000 0.493 15 P HA 0.228 nan 4.420 nan 0.000 0.264 15 P C 0.556 177.842 177.300 -0.024 0.000 1.179 15 P CA 2.142 65.230 63.100 -0.019 0.000 0.763 15 P CB 0.332 32.022 31.700 -0.017 0.000 0.806 16 G N 1.454 110.236 108.800 -0.030 0.000 2.636 16 G HA2 -0.020 3.942 3.960 0.002 0.000 0.261 16 G HA3 -0.020 3.942 3.960 0.002 0.000 0.261 16 G C -0.807 174.070 174.900 -0.039 0.000 1.018 16 G CA -0.104 44.975 45.100 -0.035 0.000 1.308 16 G HN 0.764 nan 8.290 nan 0.000 0.514 17 D N 0.412 120.779 120.400 -0.055 0.000 2.738 17 D HA 0.147 4.788 4.640 0.002 0.000 0.229 17 D C -0.324 175.928 176.300 -0.080 0.000 1.200 17 D CA -0.686 53.282 54.000 -0.055 0.000 0.746 17 D CB 0.892 41.668 40.800 -0.039 0.000 1.597 17 D HN 0.354 nan 8.370 nan 0.000 0.471 18 K N 2.671 123.026 120.400 -0.074 0.000 2.336 18 K HA 0.357 4.678 4.320 0.002 0.000 0.290 18 K C -0.842 175.702 176.600 -0.093 0.000 1.067 18 K CA -0.271 55.961 56.287 -0.093 0.000 0.962 18 K CB 0.382 32.838 32.500 -0.074 0.000 1.008 18 K HN 0.174 nan 8.250 nan 0.000 0.467 19 V N 3.990 123.826 119.914 -0.130 0.000 2.435 19 V HA 0.337 4.458 4.120 0.002 0.000 0.290 19 V C -0.396 175.610 176.094 -0.145 0.000 1.030 19 V CA -0.592 61.636 62.300 -0.120 0.000 0.881 19 V CB 1.940 33.685 31.823 -0.131 0.000 0.983 19 V HN 0.815 nan 8.190 nan 0.000 0.445 20 T N 5.961 120.452 114.554 -0.105 0.000 2.928 20 T HA 0.602 4.953 4.350 0.002 0.000 0.296 20 T C -0.507 174.153 174.700 -0.067 0.000 1.000 20 T CA -0.534 61.502 62.100 -0.108 0.000 0.989 20 T CB 1.331 70.152 68.868 -0.077 0.000 1.005 20 T HN 0.687 nan 8.240 nan 0.000 0.442 21 M N 0.909 120.457 119.600 -0.086 0.000 2.383 21 M HA 0.706 5.187 4.480 0.002 0.000 0.325 21 M C -0.784 175.577 176.300 0.103 0.000 1.092 21 M CA -0.703 54.605 55.300 0.013 0.000 0.961 21 M CB 1.756 34.376 32.600 0.034 0.000 1.672 21 M HN 0.253 nan 8.290 nan 0.000 0.438 22 T N 1.635 116.294 114.554 0.174 0.000 2.907 22 T HA 0.456 4.808 4.350 0.002 0.000 0.284 22 T C -1.028 173.873 174.700 0.335 0.000 1.004 22 T CA -0.457 61.786 62.100 0.240 0.000 1.063 22 T CB 1.284 70.240 68.868 0.147 0.000 0.992 22 T HN 0.837 nan 8.240 nan 0.000 0.483 23 c N 3.554 122.372 118.600 0.363 0.000 2.801 23 c HA 0.601 5.172 4.570 0.002 0.000 0.296 23 c C 0.060 174.259 174.090 0.181 0.000 1.054 23 c CA -0.575 55.898 56.329 0.239 0.000 1.442 23 c CB -1.288 41.303 42.510 0.135 0.000 1.860 23 c HN 0.848 nan 8.230 nan 0.000 0.459 24 S N 3.182 118.959 115.700 0.128 0.000 2.562 24 S HA 0.769 5.241 4.470 0.002 0.000 0.275 24 S C 0.205 174.842 174.600 0.060 0.000 1.281 24 S CA -0.263 58.001 58.200 0.107 0.000 1.045 24 S CB 1.411 64.661 63.200 0.084 0.000 0.962 24 S HN 1.091 nan 8.310 nan 0.000 0.503 25 A N 1.623 124.479 122.820 0.060 0.000 2.337 25 A HA 0.597 4.918 4.320 0.002 0.000 0.329 25 A C 1.151 178.749 177.584 0.024 0.000 1.146 25 A CA -0.541 51.507 52.037 0.019 0.000 0.800 25 A CB 0.746 19.747 19.000 0.002 0.000 1.220 25 A HN 0.851 nan 8.150 nan 0.000 0.472 26 S N 1.260 116.965 115.700 0.008 0.000 2.383 26 S HA -0.018 4.454 4.470 0.002 0.000 0.227 26 S C 1.022 175.630 174.600 0.014 0.000 1.026 26 S CA 1.536 59.742 58.200 0.010 0.000 0.981 26 S CB -0.279 62.922 63.200 0.001 0.000 0.818 26 S HN 0.655 nan 8.310 nan 0.000 0.472 27 S N 0.262 115.969 115.700 0.011 0.000 2.855 27 S HA 0.632 5.103 4.470 0.002 0.000 0.308 27 S C -0.394 174.223 174.600 0.028 0.000 1.077 27 S CA -0.675 57.536 58.200 0.017 0.000 0.896 27 S CB 1.301 64.508 63.200 0.012 0.000 1.339 27 S HN 0.358 nan 8.310 nan 0.000 0.602 28 S N 1.007 116.727 115.700 0.033 0.000 2.499 28 S HA 0.666 5.137 4.470 0.002 0.000 0.279 28 S C -0.526 174.100 174.600 0.044 0.000 1.219 28 S CA -0.582 57.649 58.200 0.051 0.000 1.062 28 S CB -0.119 63.111 63.200 0.050 0.000 0.978 28 S HN 0.667 nan 8.310 nan 0.000 0.489 29 V N 1.924 121.874 119.914 0.059 0.000 3.141 29 V HA 1.029 5.150 4.120 0.002 0.000 0.312 29 V C -0.686 175.445 176.094 0.061 0.000 1.157 29 V CA -0.771 61.529 62.300 0.001 0.000 1.041 29 V CB 1.623 33.358 31.823 -0.147 0.000 1.071 29 V HN 1.023 nan 8.190 nan 0.000 0.441 30 S N -0.407 115.294 115.700 0.001 0.000 2.543 30 S HA 0.698 5.169 4.470 0.002 0.000 0.273 30 S C -1.051 173.560 174.600 0.018 0.000 1.152 30 S CA -0.473 57.742 58.200 0.026 0.000 0.910 30 S CB 0.837 64.069 63.200 0.054 0.000 1.105 30 S HN 1.827 nan 8.310 nan 0.000 0.465 31 Y N 0.803 121.169 120.300 0.109 0.000 3.091 31 Y HA -0.195 4.356 4.550 0.002 0.000 0.189 31 Y C 0.517 176.280 175.900 -0.229 0.000 1.520 31 Y CA 0.526 58.659 58.100 0.056 0.000 1.121 31 Y CB -1.852 36.669 38.460 0.102 0.000 1.411 31 Y HN 0.901 nan 8.280 nan 0.000 0.459 32 I N -1.437 118.957 120.570 -0.294 0.000 2.823 32 I HA 0.465 4.636 4.170 0.002 0.000 0.290 32 I C 0.677 176.600 176.117 -0.324 0.000 1.091 32 I CA -0.458 60.518 61.300 -0.540 0.000 1.365 32 I CB 0.819 38.392 38.000 -0.710 0.000 1.427 32 I HN 0.129 nan 8.210 nan 0.000 0.583 33 H N 2.058 121.074 119.070 -0.090 0.000 2.651 33 H HA 0.498 5.055 4.556 0.002 0.000 0.353 33 H C -1.659 173.535 175.328 -0.224 0.000 1.178 33 H CA -0.806 55.232 56.048 -0.016 0.000 1.224 33 H CB 1.286 31.050 29.762 0.004 0.000 1.702 33 H HN 0.691 nan 8.280 nan 0.000 0.550 34 W N 0.688 122.018 121.300 0.049 0.000 2.883 34 W HA 0.418 5.080 4.660 0.003 0.000 0.335 34 W C -1.209 175.282 176.519 -0.047 0.000 1.083 34 W CA -0.534 56.891 57.345 0.133 0.000 1.233 34 W CB 1.111 30.720 29.460 0.248 0.000 1.412 34 W HN 0.356 nan 8.180 nan 0.000 0.490 35 Y N 1.423 122.073 120.300 0.584 0.000 2.409 35 Y HA 0.360 4.912 4.550 0.002 0.000 0.343 35 Y C 0.087 176.118 175.900 0.220 0.000 0.973 35 Y CA -1.301 57.048 58.100 0.414 0.000 1.064 35 Y CB 2.023 40.701 38.460 0.364 0.000 1.207 35 Y HN 0.296 nan 8.280 nan 0.000 0.452 36 Q N 3.326 123.150 119.800 0.040 0.000 2.257 36 Q HA 0.324 4.666 4.340 0.002 0.000 0.255 36 Q C -1.269 174.516 176.000 -0.358 0.000 0.920 36 Q CA -0.742 54.727 55.803 -0.557 0.000 0.927 36 Q CB 1.414 29.346 28.738 -1.345 0.000 1.229 36 Q HN 0.806 nan 8.270 nan 0.000 0.433 37 Q N 3.982 123.545 119.800 -0.394 0.000 2.320 37 Q HA 0.322 4.663 4.340 0.002 0.000 0.268 37 Q C -1.472 174.380 176.000 -0.246 0.000 1.023 37 Q CA -0.520 55.166 55.803 -0.194 0.000 0.744 37 Q CB 1.301 30.052 28.738 0.022 0.000 1.246 37 Q HN 0.490 nan 8.270 nan 0.000 0.462 38 K N 1.592 121.873 120.400 -0.199 0.000 2.143 38 K HA 0.325 4.646 4.320 0.002 0.000 0.272 38 K C -0.327 176.220 176.600 -0.089 0.000 1.001 38 K CA -0.445 55.748 56.287 -0.156 0.000 0.915 38 K CB 1.297 33.717 32.500 -0.132 0.000 1.047 38 K HN 0.554 nan 8.250 nan 0.000 0.458 39 S N 1.337 116.996 115.700 -0.069 0.000 2.784 39 S HA 0.039 4.510 4.470 0.002 0.000 0.322 39 S C 1.273 175.854 174.600 -0.031 0.000 1.234 39 S CA 0.985 59.163 58.200 -0.037 0.000 1.064 39 S CB 0.008 63.193 63.200 -0.025 0.000 0.787 39 S HN 0.967 nan 8.310 nan 0.000 0.506 40 G N 2.235 111.021 108.800 -0.023 0.000 2.195 40 G HA2 -0.244 3.717 3.960 0.002 0.000 0.246 40 G HA3 -0.244 3.717 3.960 0.002 0.000 0.246 40 G C 0.239 175.126 174.900 -0.022 0.000 0.984 40 G CA 0.317 45.406 45.100 -0.020 0.000 0.633 40 G HN 0.943 nan 8.290 nan 0.000 0.525 41 T N -0.090 114.447 114.554 -0.029 0.000 2.930 41 T HA 0.648 5.000 4.350 0.002 0.000 0.290 41 T C 0.545 175.229 174.700 -0.027 0.000 1.052 41 T CA 0.662 62.747 62.100 -0.026 0.000 1.017 41 T CB 1.435 70.288 68.868 -0.026 0.000 1.137 41 T HN 0.448 nan 8.240 nan 0.000 0.511 42 S N 3.578 119.267 115.700 -0.019 0.000 2.572 42 S HA 0.338 4.810 4.470 0.002 0.000 0.279 42 S C -2.355 172.244 174.600 -0.003 0.000 1.341 42 S CA -0.659 57.529 58.200 -0.019 0.000 1.043 42 S CB 0.408 63.602 63.200 -0.010 0.000 0.887 42 S HN 0.586 nan 8.310 nan 0.000 0.516 43 P HA 0.165 nan 4.420 nan 0.000 0.267 43 P C -0.723 176.666 177.300 0.148 0.000 1.200 43 P CA 0.031 63.166 63.100 0.058 0.000 0.772 43 P CB 0.373 32.057 31.700 -0.026 0.000 0.855 44 K N 2.009 122.551 120.400 0.236 0.000 2.426 44 K HA 0.330 4.651 4.320 0.002 0.000 0.254 44 K C -0.170 176.745 176.600 0.523 0.000 0.936 44 K CA -0.904 55.581 56.287 0.329 0.000 0.801 44 K CB 1.921 34.572 32.500 0.251 0.000 1.139 44 K HN 0.285 nan 8.250 nan 0.000 0.424 45 R N 2.697 123.498 120.500 0.503 0.000 2.473 45 R HA -0.083 4.258 4.340 0.002 0.000 0.315 45 R C 0.065 176.591 176.300 0.376 0.000 0.972 45 R CA 0.559 56.822 56.100 0.271 0.000 1.047 45 R CB 0.302 30.702 30.300 0.167 0.000 0.932 45 R HN 0.766 nan 8.270 nan 0.000 0.411 46 W N 4.634 125.935 121.300 0.001 0.000 3.008 46 W HA 0.210 4.871 4.660 0.002 0.000 0.273 46 W C 0.000 176.574 176.519 0.091 0.000 1.012 46 W CA 0.013 57.375 57.345 0.029 0.000 1.885 46 W CB 0.493 29.975 29.460 0.036 0.000 1.150 46 W HN 0.379 nan 8.180 nan 0.000 0.564 47 I N 0.866 121.656 120.570 0.367 0.000 2.509 47 I HA 0.256 4.427 4.170 0.002 0.000 0.293 47 I C -0.839 175.536 176.117 0.429 0.000 1.020 47 I CA -1.119 60.365 61.300 0.308 0.000 1.088 47 I CB 1.796 39.974 38.000 0.297 0.000 1.267 47 I HN -0.035 nan 8.210 nan 0.000 0.430 48 Y N 1.547 121.974 120.300 0.212 0.000 2.634 48 Y HA 0.515 5.066 4.550 0.002 0.000 0.340 48 Y C -0.253 175.882 175.900 0.393 0.000 1.058 48 Y CA -1.361 56.921 58.100 0.303 0.000 1.081 48 Y CB 0.825 39.272 38.460 -0.022 0.000 1.295 48 Y HN 0.528 nan 8.280 nan 0.000 0.487 49 D N 1.248 122.070 120.400 0.703 0.000 2.701 49 D HA -0.215 4.426 4.640 0.002 0.000 0.235 49 D C 0.709 177.289 176.300 0.467 0.000 1.155 49 D CA 1.776 56.112 54.000 0.559 0.000 0.649 49 D CB -1.454 39.531 40.800 0.308 0.000 1.050 49 D HN 0.950 nan 8.370 nan 0.000 0.425 50 T N -3.213 111.580 114.554 0.397 0.000 11.562 50 T HA -0.343 4.009 4.350 0.002 0.000 0.412 50 T C 1.138 176.002 174.700 0.273 0.000 1.498 50 T CA 2.822 65.141 62.100 0.366 0.000 2.462 50 T CB -1.310 67.730 68.868 0.285 0.000 2.836 50 T HN 0.666 nan 8.240 nan 0.000 0.936 51 S N -0.655 115.131 115.700 0.143 0.000 2.820 51 S HA 0.335 4.806 4.470 0.002 0.000 0.265 51 S C -0.109 174.447 174.600 -0.073 0.000 1.043 51 S CA -0.656 57.571 58.200 0.044 0.000 1.245 51 S CB 0.599 63.820 63.200 0.035 0.000 1.187 51 S HN 0.541 nan 8.310 nan 0.000 0.673 52 K N 2.002 122.258 120.400 -0.241 0.000 2.249 52 K HA 0.443 4.765 4.320 0.002 0.000 0.280 52 K C -0.614 175.768 176.600 -0.362 0.000 1.033 52 K CA -0.236 55.774 56.287 -0.461 0.000 0.946 52 K CB 0.918 32.784 32.500 -1.057 0.000 1.005 52 K HN 0.285 nan 8.250 nan 0.000 0.469 53 L N 2.470 123.585 121.223 -0.180 0.000 2.334 53 L HA 0.202 4.544 4.340 0.002 0.000 0.277 53 L C 0.416 177.301 176.870 0.024 0.000 1.075 53 L CA -0.530 54.248 54.840 -0.104 0.000 0.804 53 L CB 1.331 43.312 42.059 -0.130 0.000 1.174 53 L HN 0.660 nan 8.230 nan 0.000 0.438 54 T N 1.011 115.574 114.554 0.014 0.000 2.913 54 T HA 0.011 4.362 4.350 0.002 0.000 0.297 54 T C 0.447 175.104 174.700 -0.072 0.000 1.029 54 T CA -0.277 61.865 62.100 0.069 0.000 1.104 54 T CB 1.186 70.062 68.868 0.015 0.000 0.964 54 T HN 0.620 nan 8.240 nan 0.000 0.532 55 S N 1.536 117.224 115.700 -0.020 0.000 2.629 55 S HA 0.321 4.792 4.470 0.002 0.000 0.302 55 S C 1.490 176.038 174.600 -0.086 0.000 1.244 55 S CA 0.843 59.018 58.200 -0.042 0.000 1.098 55 S CB -0.930 62.262 63.200 -0.014 0.000 0.858 55 S HN 1.207 nan 8.310 nan 0.000 0.502 56 G N 3.058 111.793 108.800 -0.109 0.000 2.218 56 G HA2 -0.210 3.752 3.960 0.002 0.000 0.216 56 G HA3 -0.210 3.752 3.960 0.002 0.000 0.216 56 G C -0.001 174.759 174.900 -0.234 0.000 0.994 56 G CA -0.124 44.907 45.100 -0.115 0.000 0.637 56 G HN 0.995 nan 8.290 nan 0.000 0.505 57 V N 4.381 124.048 119.914 -0.412 0.000 2.427 57 V HA 0.398 4.519 4.120 0.002 0.000 0.268 57 V C -0.926 175.009 176.094 -0.265 0.000 1.046 57 V CA -1.174 60.715 62.300 -0.685 0.000 0.970 57 V CB 1.029 32.175 31.823 -1.128 0.000 1.001 57 V HN 0.319 nan 8.190 nan 0.000 0.476 58 P HA -0.044 nan 4.420 nan 0.000 0.266 58 P C 1.051 178.410 177.300 0.098 0.000 1.186 58 P CA 0.236 63.387 63.100 0.084 0.000 0.767 58 P CB 0.831 32.663 31.700 0.220 0.000 0.820 59 V N 1.710 121.651 119.914 0.046 0.000 3.078 59 V HA -0.213 3.909 4.120 0.002 0.000 0.265 59 V C 2.255 178.361 176.094 0.021 0.000 1.122 59 V CA 1.479 63.793 62.300 0.024 0.000 1.141 59 V CB -1.458 30.365 31.823 -0.001 0.000 0.735 59 V HN 0.593 nan 8.190 nan 0.000 0.498 60 R N -0.608 119.905 120.500 0.021 0.000 2.241 60 R HA 0.028 4.370 4.340 0.002 0.000 0.224 60 R C 0.387 176.574 176.300 -0.188 0.000 1.101 60 R CA 0.630 56.679 56.100 -0.086 0.000 0.995 60 R CB -0.593 29.637 30.300 -0.117 0.000 0.870 60 R HN 0.490 nan 8.270 nan 0.000 0.463 61 F N 2.133 122.059 119.950 -0.039 0.000 2.404 61 F HA 0.242 4.770 4.527 0.003 0.000 0.345 61 F C 0.439 176.182 175.800 -0.095 0.000 1.110 61 F CA 0.009 57.976 58.000 -0.054 0.000 1.130 61 F CB 1.570 40.556 39.000 -0.023 0.000 1.129 61 F HN 0.115 nan 8.300 nan 0.000 0.500 62 S N 1.923 117.649 115.700 0.043 0.000 2.579 62 S HA 0.952 5.424 4.470 0.002 0.000 0.272 62 S C -0.755 173.800 174.600 -0.074 0.000 1.141 62 S CA -0.790 57.399 58.200 -0.018 0.000 0.843 62 S CB 1.847 65.016 63.200 -0.053 0.000 1.122 62 S HN 0.948 nan 8.310 nan 0.000 0.468 63 G N 0.015 108.778 108.800 -0.062 0.000 2.696 63 G HA2 0.773 4.734 3.960 0.002 0.000 0.295 63 G HA3 0.773 4.734 3.960 0.002 0.000 0.295 63 G C -0.901 174.006 174.900 0.012 0.000 1.398 63 G CA -0.198 44.853 45.100 -0.082 0.000 0.920 63 G HN 1.760 nan 8.290 nan 0.000 0.492 64 S N -0.971 114.755 115.700 0.043 0.000 2.661 64 S HA 0.979 5.450 4.470 0.002 0.000 0.268 64 S C -0.101 174.490 174.600 -0.015 0.000 1.162 64 S CA 0.129 58.340 58.200 0.019 0.000 0.817 64 S CB 1.569 64.746 63.200 -0.038 0.000 1.141 64 S HN 2.699 nan 8.310 nan 0.000 0.477 65 G N -0.238 108.426 108.800 -0.225 0.000 2.361 65 G HA2 0.528 4.490 3.960 0.002 0.000 0.331 65 G HA3 0.528 4.490 3.960 0.002 0.000 0.331 65 G C -0.775 173.503 174.900 -1.036 0.000 1.324 65 G CA 0.226 44.971 45.100 -0.592 0.000 0.984 65 G HN 2.343 nan 8.290 nan 0.000 0.586 66 S N -1.965 112.993 115.700 -1.236 0.000 2.627 66 S HA 0.842 5.313 4.470 0.002 0.000 0.268 66 S C 1.220 175.619 174.600 -0.336 0.000 1.130 66 S CA 0.664 58.399 58.200 -0.776 0.000 0.819 66 S CB 1.099 64.091 63.200 -0.346 0.000 1.100 66 S HN 2.902 nan 8.310 nan 0.000 0.465 67 G N 1.258 110.039 108.800 -0.032 0.000 4.297 67 G HA2 -0.382 3.579 3.960 0.002 0.000 0.359 67 G HA3 -0.382 3.579 3.960 0.002 0.000 0.359 67 G C 0.795 175.800 174.900 0.176 0.000 1.454 67 G CA 1.800 46.941 45.100 0.069 0.000 1.272 67 G HN 1.989 nan 8.290 nan 0.000 0.797 68 T N -0.486 114.148 114.554 0.133 0.000 3.337 68 T HA 0.565 4.917 4.350 0.002 0.000 0.299 68 T C -0.291 174.517 174.700 0.180 0.000 0.998 68 T CA 1.419 63.614 62.100 0.159 0.000 0.948 68 T CB -0.344 68.573 68.868 0.081 0.000 1.170 68 T HN 1.228 nan 8.240 nan 0.000 0.508 69 S N 0.666 116.478 115.700 0.186 0.000 2.649 69 S HA 0.705 5.177 4.470 0.002 0.000 0.274 69 S C -1.992 172.650 174.600 0.069 0.000 1.176 69 S CA -0.437 57.862 58.200 0.164 0.000 0.988 69 S CB 0.595 63.824 63.200 0.048 0.000 1.071 69 S HN 0.274 nan 8.310 nan 0.000 0.478 70 Y N 1.404 121.775 120.300 0.119 0.000 2.633 70 Y HA 0.803 5.355 4.550 0.003 0.000 0.339 70 Y C 0.312 176.383 175.900 0.285 0.000 1.045 70 Y CA -0.721 57.497 58.100 0.196 0.000 1.098 70 Y CB 2.210 40.824 38.460 0.258 0.000 1.296 70 Y HN 0.741 nan 8.280 nan 0.000 0.494 71 S N 0.778 116.727 115.700 0.414 0.000 2.535 71 S HA 0.649 5.120 4.470 0.002 0.000 0.272 71 S C -1.982 172.510 174.600 -0.179 0.000 1.149 71 S CA -0.868 57.438 58.200 0.176 0.000 0.888 71 S CB 1.383 64.615 63.200 0.053 0.000 1.110 71 S HN 0.801 nan 8.310 nan 0.000 0.463 72 L N 1.913 122.742 121.223 -0.657 0.000 2.317 72 L HA 0.859 5.200 4.340 0.002 0.000 0.281 72 L C -0.944 175.661 176.870 -0.443 0.000 1.024 72 L CA 0.096 54.409 54.840 -0.877 0.000 0.810 72 L CB 1.947 43.031 42.059 -1.624 0.000 1.240 72 L HN 0.951 nan 8.230 nan 0.000 0.427 73 T N 5.335 119.706 114.554 -0.305 0.000 2.900 73 T HA 0.596 4.947 4.350 0.002 0.000 0.295 73 T C -0.710 173.796 174.700 -0.324 0.000 1.044 73 T CA -0.328 61.618 62.100 -0.256 0.000 0.995 73 T CB 1.627 70.388 68.868 -0.178 0.000 1.072 73 T HN 0.426 nan 8.240 nan 0.000 0.473 74 I N 2.648 122.989 120.570 -0.381 0.000 2.439 74 I HA 0.372 4.543 4.170 0.002 0.000 0.283 74 I C -0.382 175.544 176.117 -0.319 0.000 1.023 74 I CA -0.910 60.067 61.300 -0.539 0.000 1.100 74 I CB 1.467 39.040 38.000 -0.711 0.000 1.238 74 I HN 0.409 nan 8.210 nan 0.000 0.445 75 N N 4.618 123.165 118.700 -0.255 0.000 2.439 75 N HA 0.197 4.939 4.740 0.002 0.000 0.243 75 N C -0.649 174.772 175.510 -0.147 0.000 1.088 75 N CA 0.590 53.544 53.050 -0.160 0.000 0.940 75 N CB 0.254 38.672 38.487 -0.116 0.000 1.180 75 N HN 0.642 nan 8.380 nan 0.000 0.505 76 T N 2.225 116.702 114.554 -0.129 0.000 2.779 76 T HA -0.210 4.141 4.350 0.002 0.000 0.479 76 T C -0.133 174.494 174.700 -0.120 0.000 0.792 76 T CA 0.142 62.183 62.100 -0.097 0.000 2.536 76 T CB -1.096 67.731 68.868 -0.067 0.000 1.697 76 T HN 0.599 nan 8.240 nan 0.000 0.590 77 M N 4.006 123.532 119.600 -0.124 0.000 2.184 77 M HA 0.204 4.686 4.480 0.002 0.000 0.351 77 M C 0.646 176.926 176.300 -0.033 0.000 1.395 77 M CA -0.042 55.188 55.300 -0.117 0.000 1.117 77 M CB 0.443 32.981 32.600 -0.103 0.000 1.708 77 M HN 0.359 nan 8.290 nan 0.000 0.468 78 E N 3.440 123.648 120.200 0.013 0.000 2.855 78 E HA 0.261 4.612 4.350 0.002 0.000 0.259 78 E C 0.795 177.429 176.600 0.057 0.000 1.390 78 E CA 0.328 56.754 56.400 0.043 0.000 1.069 78 E CB 0.316 30.063 29.700 0.078 0.000 1.172 78 E HN 0.830 nan 8.360 nan 0.000 0.668 79 A N 0.631 123.480 122.820 0.048 0.000 1.854 79 A HA -0.166 4.155 4.320 0.002 0.000 0.214 79 A C 1.415 179.036 177.584 0.061 0.000 1.192 79 A CA 1.588 53.647 52.037 0.037 0.000 0.611 79 A CB -0.764 18.245 19.000 0.016 0.000 0.832 79 A HN 0.645 nan 8.150 nan 0.000 0.442 80 E N -0.152 120.097 120.200 0.081 0.000 2.401 80 E HA -0.067 4.284 4.350 0.002 0.000 0.203 80 E C -0.138 176.556 176.600 0.157 0.000 1.229 80 E CA 0.809 57.267 56.400 0.096 0.000 1.000 80 E CB -0.292 29.472 29.700 0.107 0.000 1.052 80 E HN 0.498 nan 8.360 nan 0.000 0.497 81 D N 0.641 121.149 120.400 0.181 0.000 2.417 81 D HA 0.156 4.798 4.640 0.002 0.000 0.207 81 D C 0.143 176.598 176.300 0.259 0.000 1.075 81 D CA 0.102 54.287 54.000 0.310 0.000 0.851 81 D CB 0.444 41.412 40.800 0.280 0.000 0.976 81 D HN 0.345 nan 8.370 nan 0.000 0.505 82 A N 0.671 123.566 122.820 0.126 0.000 2.522 82 A HA 0.564 4.885 4.320 0.002 0.000 0.256 82 A C 0.336 177.913 177.584 -0.011 0.000 1.086 82 A CA 0.681 52.764 52.037 0.076 0.000 0.763 82 A CB -0.175 18.843 19.000 0.029 0.000 1.024 82 A HN 0.235 nan 8.150 nan 0.000 0.502 83 A N 2.135 124.920 122.820 -0.058 0.000 2.361 83 A HA 0.683 5.005 4.320 0.002 0.000 0.297 83 A C -0.362 177.013 177.584 -0.348 0.000 1.036 83 A CA -0.310 51.557 52.037 -0.283 0.000 0.589 83 A CB 0.074 18.745 19.000 -0.549 0.000 1.418 83 A HN 0.963 nan 8.150 nan 0.000 0.539 84 T N 1.047 115.311 114.554 -0.483 0.000 2.779 84 T HA 0.628 4.979 4.350 0.002 0.000 0.280 84 T C -1.508 172.780 174.700 -0.687 0.000 0.987 84 T CA 0.277 62.104 62.100 -0.455 0.000 0.966 84 T CB 0.287 68.905 68.868 -0.416 0.000 0.933 84 T HN 0.357 nan 8.240 nan 0.000 0.442 85 Y N 2.079 122.226 120.300 -0.254 0.000 2.331 85 Y HA 0.474 5.025 4.550 0.002 0.000 0.338 85 Y C -0.389 175.484 175.900 -0.045 0.000 0.992 85 Y CA -0.990 57.083 58.100 -0.045 0.000 1.121 85 Y CB 0.935 39.498 38.460 0.171 0.000 1.184 85 Y HN 0.603 nan 8.280 nan 0.000 0.469 86 Y N 2.442 123.002 120.300 0.433 0.000 2.335 86 Y HA 0.469 5.020 4.550 0.003 0.000 0.338 86 Y C 0.290 176.369 175.900 0.298 0.000 0.977 86 Y CA -1.202 57.100 58.100 0.337 0.000 1.114 86 Y CB 1.112 39.728 38.460 0.261 0.000 1.182 86 Y HN 0.708 nan 8.280 nan 0.000 0.463 87 c N 2.745 121.372 118.600 0.046 0.000 2.364 87 c HA 0.750 5.321 4.570 0.002 0.000 0.356 87 c C -0.503 173.493 174.090 -0.157 0.000 1.201 87 c CA -0.569 55.399 56.329 -0.601 0.000 2.227 87 c CB 1.217 42.880 42.510 -1.413 0.000 2.387 87 c HN 0.856 nan 8.230 nan 0.000 0.546 88 Q N 1.774 121.425 119.800 -0.248 0.000 2.340 88 Q HA 0.516 4.857 4.340 0.002 0.000 0.276 88 Q C -1.547 174.239 176.000 -0.358 0.000 1.048 88 Q CA -0.023 55.598 55.803 -0.303 0.000 0.832 88 Q CB 2.482 31.067 28.738 -0.255 0.000 1.373 88 Q HN 1.025 nan 8.270 nan 0.000 0.409 89 Q N 1.632 121.207 119.800 -0.375 0.000 2.416 89 Q HA 0.586 4.927 4.340 0.002 0.000 0.279 89 Q C -0.904 175.027 176.000 -0.115 0.000 1.101 89 Q CA -0.466 55.164 55.803 -0.288 0.000 0.830 89 Q CB 1.636 30.211 28.738 -0.272 0.000 1.402 89 Q HN 0.712 nan 8.270 nan 0.000 0.445 90 W N 1.170 122.361 121.300 -0.181 0.000 0.789 90 W HA 0.196 4.855 4.660 -0.000 0.000 0.159 90 W C 0.112 176.627 176.519 -0.008 0.000 0.670 90 W CA 0.200 57.504 57.345 -0.067 0.000 0.759 90 W CB 0.236 29.701 29.460 0.009 0.000 0.748 90 W HN 0.903 nan 8.180 nan 0.000 0.369 91 S N -0.440 115.377 115.700 0.194 0.000 2.481 91 S HA 0.141 4.613 4.470 0.002 0.000 0.231 91 S C 0.726 175.422 174.600 0.159 0.000 0.996 91 S CA 0.617 58.906 58.200 0.148 0.000 0.942 91 S CB 0.274 63.530 63.200 0.094 0.000 0.768 91 S HN -0.046 nan 8.310 nan 0.000 0.520 92 S N 0.108 115.916 115.700 0.181 0.000 2.548 92 S HA 0.538 5.009 4.470 0.002 0.000 0.286 92 S C -1.217 173.528 174.600 0.241 0.000 1.098 92 S CA -0.776 57.524 58.200 0.167 0.000 0.930 92 S CB 1.575 64.817 63.200 0.071 0.000 1.070 92 S HN 0.562 nan 8.310 nan 0.000 0.480 93 H N 2.519 121.674 119.070 0.142 0.000 2.472 93 H HA 0.616 5.174 4.556 0.002 0.000 0.338 93 H C -2.295 173.043 175.328 0.016 0.000 1.133 93 H CA -1.310 54.814 56.048 0.127 0.000 1.216 93 H CB 0.970 30.862 29.762 0.217 0.000 1.497 93 H HN 0.357 nan 8.280 nan 0.000 0.500 94 P HA 0.121 nan 4.420 nan 0.000 0.279 94 P C -0.971 175.907 177.300 -0.702 0.000 1.252 94 P CA -0.851 61.627 63.100 -1.036 0.000 0.811 94 P CB 1.191 32.413 31.700 -0.797 0.000 1.035 95 Q N 0.916 120.048 119.800 -1.113 0.000 2.428 95 Q HA 0.286 4.627 4.340 0.002 0.000 0.276 95 Q C 0.019 175.617 176.000 -0.669 0.000 1.059 95 Q CA 0.183 55.377 55.803 -1.014 0.000 0.923 95 Q CB -0.961 26.779 28.738 -1.664 0.000 1.283 95 Q HN 0.622 nan 8.270 nan 0.000 0.447 96 T N -2.037 112.187 114.554 -0.550 0.000 2.883 96 T HA 0.793 5.144 4.350 0.002 0.000 0.296 96 T C -0.810 173.610 174.700 -0.466 0.000 1.117 96 T CA -0.755 61.119 62.100 -0.376 0.000 1.006 96 T CB 0.886 69.624 68.868 -0.216 0.000 1.191 96 T HN 0.379 nan 8.240 nan 0.000 0.508 97 F N -0.278 119.574 119.950 -0.163 0.000 2.579 97 F HA 0.727 5.255 4.527 0.001 0.000 0.324 97 F C 1.087 176.845 175.800 -0.069 0.000 1.058 97 F CA -0.590 57.338 58.000 -0.120 0.000 0.944 97 F CB 2.018 40.916 39.000 -0.170 0.000 1.245 97 F HN 1.035 nan 8.300 nan 0.000 0.477 98 G N -0.095 108.831 108.800 0.211 0.000 2.537 98 G HA2 0.396 4.358 3.960 0.002 0.000 0.273 98 G HA3 0.396 4.358 3.960 0.002 0.000 0.273 98 G C 0.919 175.966 174.900 0.245 0.000 1.189 98 G CA -0.254 44.938 45.100 0.153 0.000 0.881 98 G HN 0.939 nan 8.290 nan 0.000 0.535 99 G N -0.994 107.916 108.800 0.182 0.000 2.559 99 G HA2 0.429 4.391 3.960 0.002 0.000 0.216 99 G HA3 0.429 4.391 3.960 0.002 0.000 0.216 99 G C 1.060 176.144 174.900 0.307 0.000 1.126 99 G CA 1.018 46.233 45.100 0.193 0.000 0.778 99 G HN 2.007 nan 8.290 nan 0.000 0.543 100 G N -2.143 106.831 108.800 0.291 0.000 2.690 100 G HA2 0.161 4.122 3.960 0.002 0.000 0.686 100 G HA3 0.161 4.122 3.960 0.002 0.000 0.686 100 G C -0.579 174.333 174.900 0.020 0.000 1.277 100 G CA -0.351 44.772 45.100 0.038 0.000 0.799 100 G HN 0.675 nan 8.290 nan 0.000 0.613 101 T N 1.450 115.996 114.554 -0.013 0.000 2.879 101 T HA 0.547 4.899 4.350 0.002 0.000 0.290 101 T C 0.009 174.735 174.700 0.045 0.000 0.993 101 T CA -0.637 61.510 62.100 0.079 0.000 0.975 101 T CB 1.783 70.763 68.868 0.187 0.000 0.981 101 T HN 0.658 nan 8.240 nan 0.000 0.439 102 K N 3.052 123.475 120.400 0.039 0.000 2.253 102 K HA 0.446 4.768 4.320 0.002 0.000 0.277 102 K C -0.962 175.696 176.600 0.097 0.000 1.053 102 K CA -0.794 55.511 56.287 0.030 0.000 0.892 102 K CB 0.548 33.060 32.500 0.020 0.000 1.102 102 K HN 0.307 nan 8.250 nan 0.000 0.469 103 L N 5.050 126.358 121.223 0.142 0.000 2.259 103 L HA 0.271 4.612 4.340 0.002 0.000 0.288 103 L C -0.880 176.067 176.870 0.128 0.000 1.051 103 L CA 0.261 55.206 54.840 0.175 0.000 0.824 103 L CB 0.794 43.048 42.059 0.324 0.000 1.206 103 L HN 0.587 nan 8.230 nan 0.000 0.429 104 E N 5.023 125.296 120.200 0.122 0.000 2.183 104 E HA 0.353 4.705 4.350 0.002 0.000 0.271 104 E C -0.457 176.214 176.600 0.120 0.000 0.919 104 E CA -0.789 55.686 56.400 0.125 0.000 0.781 104 E CB 2.063 31.876 29.700 0.189 0.000 1.140 104 E HN 0.526 nan 8.360 nan 0.000 0.402 105 I N 4.048 124.663 120.570 0.076 0.000 2.725 105 I HA -0.056 4.115 4.170 0.002 0.000 0.296 105 I C 0.493 176.628 176.117 0.029 0.000 1.155 105 I CA 0.246 61.565 61.300 0.031 0.000 1.450 105 I CB -0.419 37.565 38.000 -0.027 0.000 1.478 105 I HN 0.386 nan 8.210 nan 0.000 0.642 106 L N 8.007 129.273 121.223 0.071 0.000 2.485 106 L HA 0.163 4.505 4.340 0.002 0.000 0.275 106 L C 0.603 177.374 176.870 -0.165 0.000 1.207 106 L CA 0.327 55.223 54.840 0.093 0.000 0.855 106 L CB 0.224 42.361 42.059 0.131 0.000 1.114 106 L HN 0.721 nan 8.230 nan 0.000 0.485 107 R N 3.501 123.708 120.500 -0.488 0.000 3.006 107 R HA 0.763 5.104 4.340 0.002 0.000 0.261 107 R C -1.276 174.817 176.300 -0.346 0.000 1.113 107 R CA -0.629 55.191 56.100 -0.467 0.000 0.973 107 R CB 0.726 30.677 30.300 -0.581 0.000 1.341 107 R HN 0.510 nan 8.270 nan 0.000 0.437 108 A N 1.196 123.889 122.820 -0.211 0.000 2.450 108 A HA 0.258 4.580 4.320 0.002 0.000 0.255 108 A C -0.725 176.886 177.584 0.046 0.000 1.096 108 A CA -0.253 51.755 52.037 -0.048 0.000 0.778 108 A CB -0.239 18.744 19.000 -0.028 0.000 1.031 108 A HN 0.587 nan 8.150 nan 0.000 0.494 109 D N 0.667 121.179 120.400 0.186 0.000 2.478 109 D HA 0.403 5.045 4.640 0.002 0.000 0.234 109 D C 0.221 176.660 176.300 0.232 0.000 1.154 109 D CA 1.724 55.916 54.000 0.320 0.000 0.874 109 D CB 0.650 41.617 40.800 0.278 0.000 1.198 109 D HN 0.799 nan 8.370 nan 0.000 0.455 110 A N 0.745 123.732 122.820 0.279 0.000 2.459 110 A HA 0.694 5.015 4.320 0.002 0.000 0.296 110 A C -0.649 176.976 177.584 0.069 0.000 1.039 110 A CA -0.629 51.502 52.037 0.157 0.000 0.698 110 A CB 1.459 20.542 19.000 0.138 0.000 1.261 110 A HN 0.560 nan 8.150 nan 0.000 0.405 111 A N 3.579 126.419 122.820 0.034 0.000 2.340 111 A HA 0.766 5.087 4.320 0.002 0.000 0.268 111 A C -2.240 175.334 177.584 -0.018 0.000 1.100 111 A CA -1.432 50.577 52.037 -0.046 0.000 0.803 111 A CB -0.207 18.805 19.000 0.018 0.000 1.043 111 A HN 0.613 nan 8.150 nan 0.000 0.488 112 P HA 0.154 nan 4.420 nan 0.000 0.271 112 P C -0.528 176.813 177.300 0.068 0.000 1.218 112 P CA 0.124 63.274 63.100 0.084 0.000 0.780 112 P CB 0.612 32.293 31.700 -0.032 0.000 0.901 113 T N 2.357 116.976 114.554 0.107 0.000 2.762 113 T HA 0.256 4.607 4.350 0.002 0.000 0.303 113 T C 0.253 175.012 174.700 0.099 0.000 0.977 113 T CA -0.304 61.844 62.100 0.080 0.000 0.961 113 T CB 0.086 69.001 68.868 0.079 0.000 0.944 113 T HN 0.099 nan 8.240 nan 0.000 0.481 114 V N 3.895 123.844 119.914 0.058 0.000 2.432 114 V HA 0.460 4.581 4.120 0.002 0.000 0.275 114 V C 0.247 176.367 176.094 0.044 0.000 1.043 114 V CA -0.493 61.838 62.300 0.051 0.000 0.925 114 V CB 1.426 33.239 31.823 -0.017 0.000 0.985 114 V HN 0.891 nan 8.190 nan 0.000 0.466 115 S N 5.441 121.201 115.700 0.101 0.000 2.561 115 S HA 0.647 5.118 4.470 0.002 0.000 0.303 115 S C -0.580 173.950 174.600 -0.117 0.000 1.110 115 S CA -0.386 57.808 58.200 -0.010 0.000 1.034 115 S CB 1.707 65.032 63.200 0.208 0.000 1.010 115 S HN 0.661 nan 8.310 nan 0.000 0.482 116 I N 3.238 123.600 120.570 -0.347 0.000 2.441 116 I HA 0.626 4.797 4.170 0.002 0.000 0.295 116 I C -1.808 174.001 176.117 -0.514 0.000 0.994 116 I CA -1.048 60.141 61.300 -0.185 0.000 1.144 116 I CB 0.863 38.892 38.000 0.048 0.000 1.314 116 I HN 0.520 nan 8.210 nan 0.000 0.445 117 F N 6.940 126.876 119.950 -0.023 0.000 2.518 117 F HA 0.559 5.088 4.527 0.002 0.000 0.323 117 F C -2.353 173.291 175.800 -0.259 0.000 1.129 117 F CA -2.387 55.519 58.000 -0.157 0.000 0.920 117 F CB 1.282 40.181 39.000 -0.170 0.000 1.160 117 F HN 0.242 nan 8.300 nan 0.000 0.440 118 P HA 0.276 nan 4.420 nan 0.000 0.276 118 P C -2.597 174.530 177.300 -0.289 0.000 1.244 118 P CA -1.358 61.385 63.100 -0.595 0.000 0.801 118 P CB 0.253 31.355 31.700 -0.995 0.000 1.006 119 P HA 0.006 nan 4.420 nan 0.000 0.266 119 P C -0.096 177.092 177.300 -0.187 0.000 1.195 119 P CA 0.263 63.175 63.100 -0.313 0.000 0.768 119 P CB 0.107 31.494 31.700 -0.521 0.000 0.838 120 S N 0.952 116.572 115.700 -0.133 0.000 2.584 120 S HA 0.046 4.517 4.470 0.002 0.000 0.270 120 S C 1.471 176.033 174.600 -0.063 0.000 1.346 120 S CA 0.181 58.331 58.200 -0.082 0.000 1.018 120 S CB 0.339 63.498 63.200 -0.068 0.000 0.899 120 S HN 0.512 nan 8.310 nan 0.000 0.542 121 S N 1.075 116.754 115.700 -0.035 0.000 2.399 121 S HA -0.165 4.306 4.470 0.002 0.000 0.231 121 S C 1.334 175.923 174.600 -0.018 0.000 1.022 121 S CA 1.095 59.287 58.200 -0.014 0.000 0.983 121 S CB -0.748 62.450 63.200 -0.003 0.000 0.803 121 S HN 0.814 nan 8.310 nan 0.000 0.480 122 E N 1.359 121.543 120.200 -0.026 0.000 2.106 122 E HA -0.137 4.214 4.350 0.002 0.000 0.192 122 E C 2.271 178.852 176.600 -0.032 0.000 0.984 122 E CA 1.265 57.650 56.400 -0.025 0.000 0.806 122 E CB -0.255 29.429 29.700 -0.026 0.000 0.750 122 E HN 0.751 nan 8.360 nan 0.000 0.458 123 Q N 0.500 120.271 119.800 -0.048 0.000 2.046 123 Q HA -0.126 4.216 4.340 0.002 0.000 0.200 123 Q C 2.123 178.094 176.000 -0.049 0.000 0.975 123 Q CA 0.951 56.719 55.803 -0.058 0.000 0.836 123 Q CB -0.042 28.642 28.738 -0.089 0.000 0.896 123 Q HN 0.305 nan 8.270 nan 0.000 0.428 124 L N 0.415 121.611 121.223 -0.046 0.000 2.187 124 L HA -0.135 4.207 4.340 0.002 0.000 0.213 124 L C 1.307 178.179 176.870 0.002 0.000 1.100 124 L CA 0.940 55.772 54.840 -0.013 0.000 0.765 124 L CB -0.210 41.862 42.059 0.022 0.000 0.904 124 L HN 0.138 nan 8.230 nan 0.000 0.437 125 T N -0.815 113.736 114.554 -0.005 0.000 3.624 125 T HA 0.129 4.480 4.350 0.002 0.000 0.231 125 T C 0.817 175.513 174.700 -0.007 0.000 0.865 125 T CA 0.279 62.378 62.100 -0.001 0.000 0.926 125 T CB -0.071 68.795 68.868 -0.003 0.000 1.189 125 T HN 0.220 nan 8.240 nan 0.000 0.640 126 S N -0.651 115.045 115.700 -0.007 0.000 2.551 126 S HA 0.330 4.802 4.470 0.002 0.000 0.236 126 S C 1.523 176.118 174.600 -0.009 0.000 0.915 126 S CA -0.072 58.122 58.200 -0.011 0.000 1.525 126 S CB 0.435 63.624 63.200 -0.019 0.000 1.256 126 S HN 0.627 nan 8.310 nan 0.000 0.641 127 G N 1.289 110.087 108.800 -0.003 0.000 2.241 127 G HA2 -0.151 3.811 3.960 0.002 0.000 0.244 127 G HA3 -0.151 3.811 3.960 0.002 0.000 0.244 127 G C 0.357 175.254 174.900 -0.004 0.000 0.998 127 G CA -0.033 45.069 45.100 0.003 0.000 0.621 127 G HN 0.992 nan 8.290 nan 0.000 0.519 128 G N -0.300 108.484 108.800 -0.026 0.000 2.425 128 G HA2 0.746 4.708 3.960 0.002 0.000 0.302 128 G HA3 0.746 4.708 3.960 0.002 0.000 0.302 128 G C -0.099 174.747 174.900 -0.090 0.000 1.159 128 G CA 0.253 45.323 45.100 -0.050 0.000 0.865 128 G HN 1.639 nan 8.290 nan 0.000 0.515 129 A N 1.180 123.917 122.820 -0.137 0.000 2.855 129 A HA 0.624 4.945 4.320 0.002 0.000 0.313 129 A C 0.004 177.394 177.584 -0.323 0.000 1.173 129 A CA -0.448 51.417 52.037 -0.287 0.000 0.753 129 A CB 0.712 19.509 19.000 -0.338 0.000 1.200 129 A HN 0.584 nan 8.150 nan 0.000 0.442 130 S N 0.847 116.382 115.700 -0.275 0.000 2.465 130 S HA 0.400 4.872 4.470 0.002 0.000 0.279 130 S C 0.169 174.601 174.600 -0.280 0.000 1.201 130 S CA -0.271 57.780 58.200 -0.248 0.000 1.053 130 S CB 0.998 64.093 63.200 -0.175 0.000 0.953 130 S HN 0.549 nan 8.310 nan 0.000 0.488 131 V N 5.402 125.137 119.914 -0.298 0.000 2.304 131 V HA 0.243 4.365 4.120 0.002 0.000 0.269 131 V C 0.060 176.146 176.094 -0.013 0.000 1.036 131 V CA -0.622 61.573 62.300 -0.176 0.000 0.840 131 V CB 0.687 32.369 31.823 -0.235 0.000 1.036 131 V HN 0.638 nan 8.190 nan 0.000 0.466 132 V N 3.968 123.907 119.914 0.042 0.000 2.546 132 V HA 0.348 4.470 4.120 0.002 0.000 0.284 132 V C 0.195 176.380 176.094 0.152 0.000 1.050 132 V CA -0.313 61.986 62.300 -0.001 0.000 0.981 132 V CB 1.530 33.164 31.823 -0.316 0.000 0.990 132 V HN 0.954 nan 8.190 nan 0.000 0.474 133 c N 6.592 125.251 118.600 0.098 0.000 2.397 133 c HA 0.704 5.275 4.570 0.002 0.000 0.325 133 c C -0.860 173.236 174.090 0.010 0.000 1.201 133 c CA -0.722 55.644 56.329 0.060 0.000 1.377 133 c CB -0.053 42.424 42.510 -0.056 0.000 2.038 133 c HN 0.668 nan 8.230 nan 0.000 0.457 134 F N 5.870 125.953 119.950 0.223 0.000 2.420 134 F HA 0.611 5.139 4.527 0.002 0.000 0.342 134 F C 0.293 176.157 175.800 0.107 0.000 1.113 134 F CA -1.069 57.026 58.000 0.158 0.000 1.059 134 F CB 1.258 40.385 39.000 0.211 0.000 1.128 134 F HN 0.339 nan 8.300 nan 0.000 0.475 135 L N 4.248 125.661 121.223 0.318 0.000 2.408 135 L HA 0.398 4.739 4.340 0.002 0.000 0.257 135 L C -0.694 176.418 176.870 0.403 0.000 1.053 135 L CA -0.302 54.690 54.840 0.252 0.000 0.922 135 L CB 0.374 42.495 42.059 0.105 0.000 1.261 135 L HN 0.612 nan 8.230 nan 0.000 0.458 136 N N 3.315 122.182 118.700 0.278 0.000 2.456 136 N HA 0.262 5.004 4.740 0.002 0.000 0.288 136 N C -0.333 175.262 175.510 0.142 0.000 1.059 136 N CA -0.739 52.411 53.050 0.166 0.000 0.946 136 N CB 0.693 39.216 38.487 0.060 0.000 1.150 136 N HN 0.442 nan 8.380 nan 0.000 0.479 137 N N 1.509 120.208 118.700 -0.002 0.000 2.681 137 N HA -0.183 4.558 4.740 0.002 0.000 0.259 137 N C -1.382 174.147 175.510 0.031 0.000 1.066 137 N CA 0.921 53.940 53.050 -0.051 0.000 0.717 137 N CB -1.180 37.301 38.487 -0.011 0.000 0.885 137 N HN 0.426 nan 8.380 nan 0.000 0.547 138 F N -1.037 118.966 119.950 0.088 0.000 2.575 138 F HA 0.847 5.375 4.527 0.002 0.000 0.330 138 F C -0.453 175.503 175.800 0.259 0.000 1.056 138 F CA -1.359 56.647 58.000 0.011 0.000 0.964 138 F CB 1.246 40.110 39.000 -0.227 0.000 1.258 138 F HN 0.045 nan 8.300 nan 0.000 0.484 139 Y N 1.924 122.452 120.300 0.380 0.000 2.474 139 Y HA 0.452 5.003 4.550 0.002 0.000 0.326 139 Y C -2.908 173.330 175.900 0.564 0.000 1.160 139 Y CA -2.223 56.158 58.100 0.468 0.000 1.056 139 Y CB 2.313 40.922 38.460 0.248 0.000 1.330 139 Y HN 0.551 nan 8.280 nan 0.000 0.447 140 P HA 0.071 nan 4.420 nan 0.000 0.282 140 P C -0.261 177.022 177.300 -0.027 0.000 1.286 140 P CA 0.070 62.812 63.100 -0.597 0.000 0.777 140 P CB 1.073 32.527 31.700 -0.410 0.000 1.184 141 K N -0.643 119.516 120.400 -0.401 0.000 2.057 141 K HA -0.047 4.275 4.320 0.002 0.000 0.207 141 K C 0.294 176.943 176.600 0.081 0.000 1.049 141 K CA 0.893 56.959 56.287 -0.368 0.000 0.931 141 K CB -0.826 30.874 32.500 -1.334 0.000 0.714 141 K HN 0.321 nan 8.250 nan 0.000 0.440 142 D N 1.700 122.038 120.400 -0.104 0.000 2.586 142 D HA 0.056 4.697 4.640 0.002 0.000 0.234 142 D C -0.252 176.048 176.300 -0.001 0.000 1.132 142 D CA 0.978 54.933 54.000 -0.076 0.000 0.860 142 D CB 0.696 41.410 40.800 -0.143 0.000 1.159 142 D HN 0.250 nan 8.370 nan 0.000 0.490 143 I N 1.923 122.527 120.570 0.056 0.000 2.828 143 I HA 0.121 4.292 4.170 0.002 0.000 0.295 143 I C -1.694 174.454 176.117 0.052 0.000 1.459 143 I CA -0.736 60.559 61.300 -0.008 0.000 1.015 143 I CB 2.005 39.850 38.000 -0.258 0.000 1.345 143 I HN 0.138 nan 8.210 nan 0.000 0.449 144 N N 5.400 124.094 118.700 -0.010 0.000 2.342 144 N HA 0.503 5.245 4.740 0.002 0.000 0.293 144 N C -1.464 174.020 175.510 -0.043 0.000 1.026 144 N CA -0.321 52.736 53.050 0.012 0.000 0.857 144 N CB 3.015 41.503 38.487 0.003 0.000 1.256 144 N HN 0.305 nan 8.380 nan 0.000 0.484 145 V N 1.843 121.734 119.914 -0.038 0.000 2.495 145 V HA 0.495 4.616 4.120 0.002 0.000 0.298 145 V C -0.721 175.319 176.094 -0.089 0.000 1.031 145 V CA -0.570 61.656 62.300 -0.122 0.000 0.871 145 V CB 1.601 33.324 31.823 -0.167 0.000 0.988 145 V HN 0.585 nan 8.190 nan 0.000 0.432 146 K N 5.819 126.124 120.400 -0.157 0.000 2.471 146 K HA 0.428 4.749 4.320 0.002 0.000 0.252 146 K C -1.754 174.758 176.600 -0.147 0.000 0.938 146 K CA -0.614 55.632 56.287 -0.068 0.000 0.796 146 K CB 1.456 33.932 32.500 -0.039 0.000 1.161 146 K HN 0.715 nan 8.250 nan 0.000 0.425 147 W N 2.887 124.179 121.300 -0.013 0.000 2.449 147 W HA 0.411 5.072 4.660 0.002 0.000 0.331 147 W C -0.146 176.348 176.519 -0.042 0.000 1.119 147 W CA -0.439 56.898 57.345 -0.014 0.000 1.240 147 W CB 1.300 30.764 29.460 0.006 0.000 1.251 147 W HN 0.253 nan 8.180 nan 0.000 0.576 148 K N 3.568 124.097 120.400 0.214 0.000 2.637 148 K HA 0.386 4.707 4.320 0.002 0.000 0.248 148 K C -1.137 175.431 176.600 -0.054 0.000 0.971 148 K CA -0.607 55.706 56.287 0.044 0.000 0.858 148 K CB 1.468 33.957 32.500 -0.018 0.000 1.170 148 K HN 0.340 nan 8.250 nan 0.000 0.443 149 I N 3.232 123.692 120.570 -0.183 0.000 2.315 149 I HA 0.057 4.228 4.170 0.002 0.000 0.291 149 I C -0.182 175.688 176.117 -0.411 0.000 1.006 149 I CA -0.147 60.860 61.300 -0.489 0.000 1.265 149 I CB 0.932 38.541 38.000 -0.651 0.000 1.387 149 I HN 0.664 nan 8.210 nan 0.000 0.475 150 D N 5.764 125.930 120.400 -0.389 0.000 2.689 150 D HA -0.199 4.442 4.640 0.002 0.000 0.237 150 D C 1.188 177.400 176.300 -0.146 0.000 1.148 150 D CA 1.475 55.343 54.000 -0.219 0.000 0.656 150 D CB -0.898 39.814 40.800 -0.147 0.000 1.050 150 D HN 1.111 nan 8.370 nan 0.000 0.426 151 G N -1.012 107.708 108.800 -0.134 0.000 2.302 151 G HA2 -0.363 3.598 3.960 0.002 0.000 0.263 151 G HA3 -0.363 3.598 3.960 0.002 0.000 0.263 151 G C 0.475 175.329 174.900 -0.077 0.000 0.995 151 G CA 0.873 45.921 45.100 -0.087 0.000 0.622 151 G HN 0.864 nan 8.290 nan 0.000 0.538 152 S N 0.378 116.019 115.700 -0.099 0.000 2.562 152 S HA 0.500 4.972 4.470 0.002 0.000 0.275 152 S C 0.392 174.952 174.600 -0.067 0.000 1.281 152 S CA 0.241 58.393 58.200 -0.079 0.000 1.045 152 S CB 1.226 64.371 63.200 -0.091 0.000 0.962 152 S HN 0.535 nan 8.310 nan 0.000 0.503 153 E N 1.532 121.712 120.200 -0.033 0.000 2.408 153 E HA 0.285 4.636 4.350 0.002 0.000 0.259 153 E C -0.366 176.234 176.600 -0.001 0.000 1.110 153 E CA -0.318 56.081 56.400 -0.001 0.000 0.929 153 E CB 0.510 30.215 29.700 0.009 0.000 0.971 153 E HN 0.429 nan 8.360 nan 0.000 0.438 154 R N 1.556 122.084 120.500 0.046 0.000 2.548 154 R HA 0.160 4.501 4.340 0.002 0.000 0.280 154 R C -0.848 175.496 176.300 0.072 0.000 1.061 154 R CA -0.094 56.025 56.100 0.031 0.000 0.915 154 R CB 1.111 31.411 30.300 -0.000 0.000 1.210 154 R HN 0.667 nan 8.270 nan 0.000 0.442 155 Q N 1.399 121.223 119.800 0.039 0.000 2.179 155 Q HA 0.289 4.630 4.340 0.002 0.000 0.244 155 Q C -0.551 175.461 176.000 0.020 0.000 0.808 155 Q CA -0.240 55.595 55.803 0.053 0.000 0.955 155 Q CB 0.866 29.635 28.738 0.052 0.000 1.141 155 Q HN 0.511 nan 8.270 nan 0.000 0.485 156 N N 0.323 119.021 118.700 -0.005 0.000 2.499 156 N HA 0.369 5.110 4.740 0.002 0.000 0.281 156 N C 0.612 176.093 175.510 -0.049 0.000 1.098 156 N CA 0.851 53.892 53.050 -0.015 0.000 0.979 156 N CB 1.163 39.645 38.487 -0.009 0.000 1.121 156 N HN 0.231 nan 8.380 nan 0.000 0.466 157 G N -0.258 108.515 108.800 -0.046 0.000 2.179 157 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 157 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 157 G C -0.212 174.617 174.900 -0.118 0.000 0.977 157 G CA 0.074 45.129 45.100 -0.076 0.000 0.641 157 G HN 0.480 nan 8.290 nan 0.000 0.533 158 V N 1.768 121.625 119.914 -0.095 0.000 2.461 158 V HA 0.623 4.744 4.120 0.002 0.000 0.275 158 V C 0.640 176.732 176.094 -0.002 0.000 1.047 158 V CA -0.157 62.090 62.300 -0.088 0.000 0.955 158 V CB 1.454 33.279 31.823 0.004 0.000 0.988 158 V HN 0.311 nan 8.190 nan 0.000 0.471 159 L N 5.572 126.795 121.223 0.001 0.000 2.386 159 L HA 0.638 4.979 4.340 0.002 0.000 0.271 159 L C -0.529 176.354 176.870 0.022 0.000 0.993 159 L CA -0.622 54.233 54.840 0.025 0.000 0.819 159 L CB 2.242 44.305 42.059 0.007 0.000 1.294 159 L HN 0.564 nan 8.230 nan 0.000 0.414 160 N N 1.095 119.795 118.700 -0.000 0.000 2.335 160 N HA 0.547 5.288 4.740 0.002 0.000 0.304 160 N C -1.214 174.196 175.510 -0.167 0.000 1.135 160 N CA -0.477 52.464 53.050 -0.182 0.000 0.817 160 N CB 2.379 40.626 38.487 -0.400 0.000 1.294 160 N HN 0.413 nan 8.380 nan 0.000 0.497 161 S N 0.483 115.999 115.700 -0.307 0.000 2.572 161 S HA 0.522 4.993 4.470 0.002 0.000 0.274 161 S C -1.738 172.811 174.600 -0.085 0.000 1.150 161 S CA -0.734 57.446 58.200 -0.033 0.000 0.944 161 S CB 0.636 63.870 63.200 0.058 0.000 1.071 161 S HN 0.397 nan 8.310 nan 0.000 0.479 162 W N 3.465 124.845 121.300 0.132 0.000 2.551 162 W HA 0.360 5.021 4.660 0.002 0.000 0.330 162 W C 0.604 177.200 176.519 0.128 0.000 1.063 162 W CA -0.776 56.663 57.345 0.156 0.000 1.222 162 W CB 1.795 31.342 29.460 0.145 0.000 1.349 162 W HN 0.740 nan 8.180 nan 0.000 0.536 163 T N -1.075 113.678 114.554 0.333 0.000 2.847 163 T HA 0.194 4.546 4.350 0.002 0.000 0.279 163 T C 0.018 174.872 174.700 0.257 0.000 0.984 163 T CA -0.673 61.551 62.100 0.206 0.000 0.988 163 T CB 1.603 70.530 68.868 0.098 0.000 1.040 163 T HN 0.180 nan 8.240 nan 0.000 0.528 164 D N 0.423 120.916 120.400 0.156 0.000 2.383 164 D HA 0.126 4.767 4.640 0.002 0.000 0.248 164 D C 0.388 176.699 176.300 0.019 0.000 1.170 164 D CA -0.302 53.789 54.000 0.151 0.000 0.977 164 D CB 0.688 41.534 40.800 0.076 0.000 1.120 164 D HN 0.660 nan 8.370 nan 0.000 0.481 165 Q N 0.844 120.574 119.800 -0.117 0.000 2.310 165 Q HA -0.088 4.253 4.340 0.002 0.000 0.315 165 Q C -0.542 175.304 176.000 -0.257 0.000 1.081 165 Q CA 0.231 55.730 55.803 -0.505 0.000 0.981 165 Q CB 0.514 28.991 28.738 -0.435 0.000 1.184 165 Q HN 0.279 nan 8.270 nan 0.000 0.389 166 D N 0.982 121.218 120.400 -0.274 0.000 2.302 166 D HA 0.031 4.672 4.640 0.002 0.000 0.248 166 D C -0.057 176.166 176.300 -0.129 0.000 1.094 166 D CA -0.145 53.759 54.000 -0.160 0.000 0.897 166 D CB 1.012 41.723 40.800 -0.148 0.000 1.200 166 D HN 0.468 nan 8.370 nan 0.000 0.429 167 S N 2.714 118.361 115.700 -0.088 0.000 2.677 167 S HA 0.180 4.652 4.470 0.002 0.000 0.246 167 S C 0.322 174.888 174.600 -0.057 0.000 1.005 167 S CA -0.386 57.774 58.200 -0.066 0.000 1.062 167 S CB -0.103 63.069 63.200 -0.047 0.000 0.778 167 S HN 0.403 nan 8.310 nan 0.000 0.461 168 K N 1.069 121.428 120.400 -0.068 0.000 2.702 168 K HA 0.157 4.478 4.320 0.002 0.000 0.182 168 K C -0.654 175.908 176.600 -0.064 0.000 1.167 168 K CA 0.579 56.832 56.287 -0.056 0.000 1.128 168 K CB 0.745 33.216 32.500 -0.048 0.000 0.838 168 K HN 0.611 nan 8.250 nan 0.000 0.491 169 D N -3.313 117.037 120.400 -0.083 0.000 3.321 169 D HA -0.071 4.571 4.640 0.002 0.000 0.516 169 D C -0.082 176.140 176.300 -0.130 0.000 0.678 169 D CA 0.358 54.303 54.000 -0.091 0.000 1.004 169 D CB -0.433 40.322 40.800 -0.075 0.000 1.598 169 D HN -0.142 nan 8.370 nan 0.000 0.266 170 S N -0.276 115.336 115.700 -0.146 0.000 3.521 170 S HA -0.183 4.289 4.470 0.002 0.000 0.328 170 S C 0.595 175.072 174.600 -0.205 0.000 1.165 170 S CA 1.289 59.375 58.200 -0.190 0.000 0.941 170 S CB -2.380 60.710 63.200 -0.184 0.000 0.951 170 S HN 1.035 nan 8.310 nan 0.000 0.539 171 T N -1.370 113.077 114.554 -0.179 0.000 2.881 171 T HA 0.721 5.072 4.350 0.002 0.000 0.278 171 T C -0.132 174.352 174.700 -0.360 0.000 0.982 171 T CA -0.592 61.441 62.100 -0.111 0.000 0.989 171 T CB 0.884 69.702 68.868 -0.082 0.000 1.058 171 T HN 0.173 nan 8.240 nan 0.000 0.529 172 Y N -0.694 119.408 120.300 -0.331 0.000 2.567 172 Y HA 0.656 5.207 4.550 0.002 0.000 0.333 172 Y C 0.632 176.049 175.900 -0.804 0.000 1.106 172 Y CA -0.803 57.017 58.100 -0.466 0.000 1.157 172 Y CB 2.409 40.617 38.460 -0.418 0.000 1.277 172 Y HN 0.737 nan 8.280 nan 0.000 0.490 173 S N 2.020 117.605 115.700 -0.193 0.000 2.546 173 S HA 0.638 5.109 4.470 0.002 0.000 0.274 173 S C -1.373 173.358 174.600 0.219 0.000 1.121 173 S CA -0.841 57.341 58.200 -0.030 0.000 0.887 173 S CB 1.679 64.868 63.200 -0.019 0.000 1.094 173 S HN 0.592 nan 8.310 nan 0.000 0.474 174 M N 2.792 122.583 119.600 0.318 0.000 2.446 174 M HA 0.524 5.005 4.480 0.002 0.000 0.294 174 M C -1.474 174.863 176.300 0.061 0.000 1.158 174 M CA -0.478 54.829 55.300 0.012 0.000 0.899 174 M CB 2.083 34.527 32.600 -0.261 0.000 1.687 174 M HN 0.769 nan 8.290 nan 0.000 0.455 175 S N 1.814 117.504 115.700 -0.016 0.000 2.502 175 S HA 0.648 5.119 4.470 0.002 0.000 0.304 175 S C -0.935 173.660 174.600 -0.009 0.000 1.097 175 S CA -0.658 57.626 58.200 0.140 0.000 1.045 175 S CB 1.871 65.243 63.200 0.286 0.000 1.019 175 S HN 0.626 nan 8.310 nan 0.000 0.481 176 S N 2.104 117.844 115.700 0.066 0.000 2.596 176 S HA 0.614 5.085 4.470 0.002 0.000 0.318 176 S C -0.869 173.914 174.600 0.305 0.000 1.097 176 S CA -0.437 57.865 58.200 0.170 0.000 1.080 176 S CB 0.649 63.995 63.200 0.243 0.000 0.991 176 S HN 0.792 nan 8.310 nan 0.000 0.471 177 T N 5.548 120.178 114.554 0.126 0.000 2.788 177 T HA 0.359 4.710 4.350 0.002 0.000 0.296 177 T C -0.600 173.976 174.700 -0.207 0.000 1.009 177 T CA -0.392 61.701 62.100 -0.013 0.000 0.949 177 T CB 0.814 69.648 68.868 -0.056 0.000 0.946 177 T HN 0.524 nan 8.240 nan 0.000 0.453 178 L N 4.728 125.626 121.223 -0.542 0.000 2.282 178 L HA 0.424 4.765 4.340 0.002 0.000 0.287 178 L C -0.036 176.587 176.870 -0.411 0.000 1.075 178 L CA 0.221 54.634 54.840 -0.712 0.000 0.839 178 L CB 0.177 41.398 42.059 -1.396 0.000 1.219 178 L HN 0.516 nan 8.230 nan 0.000 0.434 179 T N 6.604 121.005 114.554 -0.255 0.000 2.767 179 T HA 0.621 4.972 4.350 0.002 0.000 0.288 179 T C -0.051 174.572 174.700 -0.128 0.000 0.963 179 T CA -0.228 61.765 62.100 -0.179 0.000 1.019 179 T CB 0.613 69.407 68.868 -0.123 0.000 0.923 179 T HN 0.453 nan 8.240 nan 0.000 0.468 180 L N 1.841 123.001 121.223 -0.105 0.000 2.277 180 L HA 0.659 5.001 4.340 0.002 0.000 0.254 180 L C 0.622 177.487 176.870 -0.008 0.000 1.044 180 L CA -1.420 53.405 54.840 -0.024 0.000 0.842 180 L CB 1.905 43.998 42.059 0.057 0.000 1.422 180 L HN 0.576 nan 8.230 nan 0.000 0.422 181 T N -3.301 111.276 114.554 0.038 0.000 2.909 181 T HA 0.171 4.522 4.350 0.002 0.000 0.289 181 T C 0.729 175.479 174.700 0.085 0.000 1.005 181 T CA -0.701 61.422 62.100 0.039 0.000 1.084 181 T CB 1.752 70.643 68.868 0.038 0.000 0.975 181 T HN 0.708 nan 8.240 nan 0.000 0.509 182 K N 0.882 121.326 120.400 0.072 0.000 2.160 182 K HA -0.223 4.099 4.320 0.002 0.000 0.206 182 K C 1.056 177.741 176.600 0.143 0.000 1.047 182 K CA 1.919 58.283 56.287 0.128 0.000 0.930 182 K CB -0.191 32.358 32.500 0.082 0.000 0.720 182 K HN 0.626 nan 8.250 nan 0.000 0.450 183 D N 0.275 120.728 120.400 0.087 0.000 2.149 183 D HA -0.142 4.499 4.640 0.002 0.000 0.201 183 D C 1.835 178.175 176.300 0.066 0.000 0.972 183 D CA 1.038 55.072 54.000 0.057 0.000 0.835 183 D CB -0.057 40.762 40.800 0.031 0.000 0.966 183 D HN 0.355 nan 8.370 nan 0.000 0.476 184 E N 0.139 120.402 120.200 0.106 0.000 2.047 184 E HA -0.222 4.129 4.350 0.002 0.000 0.191 184 E C 2.092 178.849 176.600 0.261 0.000 0.987 184 E CA 0.915 57.404 56.400 0.147 0.000 0.799 184 E CB -0.584 29.210 29.700 0.157 0.000 0.752 184 E HN 0.303 nan 8.360 nan 0.000 0.449 185 Y N 1.460 121.854 120.300 0.158 0.000 2.165 185 Y HA -0.146 4.405 4.550 0.002 0.000 0.286 185 Y C 1.704 177.746 175.900 0.236 0.000 1.155 185 Y CA 2.268 60.504 58.100 0.227 0.000 1.164 185 Y CB -0.217 38.275 38.460 0.054 0.000 0.978 185 Y HN 0.163 nan 8.280 nan 0.000 0.513 186 E N -0.016 120.165 120.200 -0.032 0.000 2.347 186 E HA -0.141 4.211 4.350 0.002 0.000 0.196 186 E C 1.695 178.207 176.600 -0.146 0.000 1.008 186 E CA 0.738 57.041 56.400 -0.161 0.000 0.852 186 E CB -0.103 29.564 29.700 -0.054 0.000 0.783 186 E HN 0.619 nan 8.360 nan 0.000 0.505 187 R N 0.349 120.741 120.500 -0.181 0.000 2.335 187 R HA 0.098 4.439 4.340 0.002 0.000 0.223 187 R C 0.169 176.155 176.300 -0.524 0.000 0.940 187 R CA 0.253 56.155 56.100 -0.330 0.000 1.086 187 R CB 0.052 30.132 30.300 -0.367 0.000 1.073 187 R HN 0.079 nan 8.270 nan 0.000 0.504 188 H N -0.519 118.514 119.070 -0.063 0.000 2.894 188 H HA 0.251 4.808 4.556 0.002 0.000 0.368 188 H C -0.469 174.796 175.328 -0.107 0.000 1.181 188 H CA -0.945 55.029 56.048 -0.123 0.000 1.146 188 H CB 2.065 31.691 29.762 -0.226 0.000 1.839 188 H HN 0.015 nan 8.280 nan 0.000 0.557 189 N N -0.292 118.399 118.700 -0.015 0.000 2.612 189 N HA -0.046 4.695 4.740 0.002 0.000 0.224 189 N C -0.041 175.437 175.510 -0.053 0.000 1.051 189 N CA 0.157 53.201 53.050 -0.009 0.000 0.889 189 N CB 0.763 39.239 38.487 -0.018 0.000 1.449 189 N HN 0.276 nan 8.380 nan 0.000 0.442 190 S N 0.166 115.752 115.700 -0.190 0.000 2.452 190 S HA 0.307 4.779 4.470 0.002 0.000 0.284 190 S C -1.520 172.817 174.600 -0.438 0.000 1.171 190 S CA -0.423 57.632 58.200 -0.241 0.000 1.064 190 S CB -0.008 63.093 63.200 -0.166 0.000 0.967 190 S HN 0.209 nan 8.310 nan 0.000 0.484 191 Y N 3.087 123.120 120.300 -0.445 0.000 2.345 191 Y HA 0.369 4.920 4.550 0.002 0.000 0.331 191 Y C 0.809 176.602 175.900 -0.180 0.000 0.959 191 Y CA -0.640 57.276 58.100 -0.307 0.000 1.204 191 Y CB 1.693 39.891 38.460 -0.437 0.000 1.135 191 Y HN 0.677 nan 8.280 nan 0.000 0.477 192 T N -0.213 114.383 114.554 0.070 0.000 2.885 192 T HA 0.536 4.887 4.350 0.002 0.000 0.285 192 T C -0.862 173.778 174.700 -0.100 0.000 1.019 192 T CA -0.777 61.321 62.100 -0.002 0.000 1.010 192 T CB 1.484 70.317 68.868 -0.057 0.000 1.022 192 T HN 0.681 nan 8.240 nan 0.000 0.466 193 c N 3.145 121.558 118.600 -0.311 0.000 2.319 193 c HA 0.619 5.190 4.570 0.002 0.000 0.323 193 c C -0.304 173.547 174.090 -0.398 0.000 1.277 193 c CA -0.350 55.561 56.329 -0.697 0.000 1.517 193 c CB -0.390 41.636 42.510 -0.808 0.000 2.206 193 c HN 1.028 nan 8.230 nan 0.000 0.486 194 E N 3.579 123.556 120.200 -0.372 0.000 2.165 194 E HA 0.588 4.940 4.350 0.002 0.000 0.266 194 E C -0.680 175.799 176.600 -0.202 0.000 0.889 194 E CA -0.206 56.063 56.400 -0.218 0.000 0.756 194 E CB 1.812 31.425 29.700 -0.145 0.000 1.131 194 E HN 0.829 nan 8.360 nan 0.000 0.411 195 A N 3.021 125.746 122.820 -0.157 0.000 2.271 195 A HA 0.474 4.795 4.320 0.002 0.000 0.317 195 A C -0.329 177.205 177.584 -0.084 0.000 1.245 195 A CA -0.518 51.436 52.037 -0.138 0.000 0.857 195 A CB 1.075 19.985 19.000 -0.151 0.000 1.175 195 A HN 0.466 nan 8.150 nan 0.000 0.512 196 T N 3.537 118.051 114.554 -0.066 0.000 2.758 196 T HA 0.511 4.862 4.350 0.002 0.000 0.285 196 T C -0.693 174.010 174.700 0.004 0.000 0.981 196 T CA -0.041 62.042 62.100 -0.028 0.000 0.965 196 T CB 0.159 69.007 68.868 -0.034 0.000 0.927 196 T HN 0.708 nan 8.240 nan 0.000 0.448 197 H N 2.154 121.173 119.070 -0.084 0.000 2.930 197 H HA 0.314 4.871 4.556 0.002 0.000 0.371 197 H C 0.850 176.165 175.328 -0.022 0.000 1.169 197 H CA -0.698 55.304 56.048 -0.077 0.000 1.157 197 H CB 1.842 31.533 29.762 -0.118 0.000 1.789 197 H HN 0.582 nan 8.280 nan 0.000 0.547 198 K N 1.265 121.387 120.400 -0.463 0.000 2.184 198 K HA -0.211 4.110 4.320 0.002 0.000 0.210 198 K C 1.166 177.811 176.600 0.076 0.000 1.048 198 K CA 2.566 58.735 56.287 -0.198 0.000 0.931 198 K CB -0.215 32.105 32.500 -0.300 0.000 0.718 198 K HN 0.686 nan 8.250 nan 0.000 0.465 199 T N -1.968 112.803 114.554 0.363 0.000 3.139 199 T HA 0.001 4.353 4.350 0.002 0.000 0.267 199 T C 0.594 175.379 174.700 0.141 0.000 1.164 199 T CA 0.499 62.755 62.100 0.260 0.000 1.075 199 T CB -0.054 68.977 68.868 0.272 0.000 0.904 199 T HN 0.152 nan 8.240 nan 0.000 0.540 200 S N -0.487 115.277 115.700 0.108 0.000 2.558 200 S HA 0.412 4.883 4.470 0.002 0.000 0.277 200 S C 0.839 175.459 174.600 0.034 0.000 1.143 200 S CA -0.069 58.167 58.200 0.059 0.000 0.865 200 S CB 1.183 64.414 63.200 0.052 0.000 1.102 200 S HN 0.357 nan 8.310 nan 0.000 0.454 201 T N 0.371 114.937 114.554 0.019 0.000 2.978 201 T HA 0.150 4.501 4.350 0.002 0.000 0.262 201 T C 0.896 175.596 174.700 0.001 0.000 1.063 201 T CA 0.893 62.997 62.100 0.007 0.000 1.140 201 T CB -0.537 68.334 68.868 0.005 0.000 0.886 201 T HN 0.926 nan 8.240 nan 0.000 0.470 202 S N 3.646 119.348 115.700 0.003 0.000 2.430 202 S HA 0.493 4.964 4.470 0.002 0.000 0.289 202 S C -2.475 172.121 174.600 -0.006 0.000 1.143 202 S CA -1.597 56.600 58.200 -0.004 0.000 1.067 202 S CB 0.666 63.864 63.200 -0.003 0.000 0.964 202 S HN 0.294 nan 8.310 nan 0.000 0.485 203 P HA 0.120 nan 4.420 nan 0.000 0.269 203 P C -0.568 176.713 177.300 -0.032 0.000 1.211 203 P CA -0.248 62.835 63.100 -0.027 0.000 0.781 203 P CB 0.507 32.183 31.700 -0.041 0.000 0.877 204 I N 1.955 122.500 120.570 -0.041 0.000 2.301 204 I HA 0.129 4.301 4.170 0.002 0.000 0.292 204 I C 0.638 176.714 176.117 -0.068 0.000 1.046 204 I CA -0.854 60.420 61.300 -0.044 0.000 1.282 204 I CB 1.230 39.206 38.000 -0.039 0.000 1.409 204 I HN 0.131 nan 8.210 nan 0.000 0.484 205 V N 4.605 124.483 119.914 -0.060 0.000 2.435 205 V HA 0.629 4.750 4.120 0.002 0.000 0.290 205 V C -0.395 175.660 176.094 -0.065 0.000 1.030 205 V CA -0.551 61.704 62.300 -0.076 0.000 0.881 205 V CB 1.655 33.440 31.823 -0.063 0.000 0.983 205 V HN 0.539 nan 8.190 nan 0.000 0.445 206 K N 3.321 123.670 120.400 -0.084 0.000 2.427 206 K HA 0.779 5.101 4.320 0.002 0.000 0.252 206 K C -0.591 175.990 176.600 -0.031 0.000 0.931 206 K CA -0.114 56.140 56.287 -0.055 0.000 0.793 206 K CB 2.253 34.712 32.500 -0.069 0.000 1.211 206 K HN 1.218 nan 8.250 nan 0.000 0.426 207 S N 1.202 116.918 115.700 0.027 0.000 2.672 207 S HA 0.832 5.303 4.470 0.002 0.000 0.271 207 S C -1.208 173.503 174.600 0.186 0.000 1.171 207 S CA -0.887 57.354 58.200 0.069 0.000 0.817 207 S CB 1.393 64.582 63.200 -0.018 0.000 1.150 207 S HN 0.496 nan 8.310 nan 0.000 0.478 208 F N -0.892 119.114 119.950 0.093 0.000 2.693 208 F HA 0.755 5.284 4.527 0.002 0.000 0.309 208 F C -1.759 174.126 175.800 0.141 0.000 1.129 208 F CA -0.963 57.090 58.000 0.089 0.000 0.948 208 F CB 1.036 40.083 39.000 0.078 0.000 1.315 208 F HN 0.565 nan 8.300 nan 0.000 0.447 209 N N 1.912 120.764 118.700 0.254 0.000 2.342 209 N HA 0.367 5.109 4.740 0.002 0.000 0.293 209 N C 0.289 175.997 175.510 0.329 0.000 1.026 209 N CA -0.745 52.392 53.050 0.144 0.000 0.857 209 N CB 2.481 41.016 38.487 0.081 0.000 1.256 209 N HN 0.732 nan 8.380 nan 0.000 0.484 210 R N 0.655 121.330 120.500 0.292 0.000 2.159 210 R HA -0.052 4.289 4.340 0.002 0.000 0.237 210 R C 1.016 177.410 176.300 0.157 0.000 1.131 210 R CA 1.175 57.441 56.100 0.275 0.000 0.982 210 R CB 0.012 30.381 30.300 0.117 0.000 0.868 210 R HN 0.619 nan 8.270 nan 0.000 0.453 211 A N 0.000 122.886 122.820 0.111 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.080 52.037 0.071 0.000 0.836 211 A CB 0.000 19.026 19.000 0.043 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486