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 2oq5_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTEVEEG EWPWQASLQX WDGSHRcGAT LINATWLVSA AHcXFTTYWT DATA SEQUENCE ASFVXXXXTI KPSKMKRGXL RRIIVHEKYK HPSHDYDISL AELSSPVPYT DATA SEQUENCE NAVHRVCLPD ASYEFQPGDV MFVTGFGALK NDGYXSQNHL RQAQVTLIDA DATA SEQUENCE TTcNQAYNDA ITPRMLcALE GKTDAcQGDS GGPLVSSDAD IWYLAGIVSW DATA SEQUENCE GDEcAKPNKP GVYTRVTALR DWITSKTGI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.007 0.000 1.063 16 I CA 0.000 61.300 61.300 0.001 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 17 V N 3.978 123.895 119.914 0.004 0.000 2.427 17 V HA 0.702 4.838 4.120 0.028 0.000 0.286 17 V C 1.078 177.175 176.094 0.004 0.000 1.034 17 V CA 0.462 62.766 62.300 0.006 0.000 0.893 17 V CB 1.374 33.199 31.823 0.002 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.452 18 G N 3.514 112.319 108.800 0.008 0.000 2.176 18 G HA2 -0.131 3.846 3.960 0.028 0.000 0.252 18 G HA3 -0.131 3.846 3.960 0.028 0.000 0.252 18 G C 0.412 175.321 174.900 0.015 0.000 1.024 18 G CA 0.183 45.289 45.100 0.009 0.000 0.755 18 G HN 1.317 nan 8.290 nan 0.000 0.507 19 G N -1.346 107.464 108.800 0.018 0.000 2.753 19 G HA2 0.959 4.935 3.960 0.028 0.000 0.285 19 G HA3 0.959 4.935 3.960 0.028 0.000 0.285 19 G C 0.032 174.953 174.900 0.035 0.000 1.344 19 G CA 0.512 45.630 45.100 0.030 0.000 1.050 19 G HN 1.390 nan 8.290 nan 0.000 0.532 20 T N -2.259 112.325 114.554 0.050 0.000 2.906 20 T HA 0.577 4.944 4.350 0.028 0.000 0.295 20 T C -0.599 174.129 174.700 0.047 0.000 1.075 20 T CA -0.739 61.387 62.100 0.044 0.000 1.005 20 T CB 2.363 71.268 68.868 0.061 0.000 1.136 20 T HN 0.466 nan 8.240 nan 0.000 0.498 21 E N 0.651 120.860 120.200 0.014 0.000 2.398 21 E HA 0.432 4.799 4.350 0.028 0.000 0.263 21 E C 0.374 177.022 176.600 0.079 0.000 1.046 21 E CA -0.745 55.664 56.400 0.015 0.000 0.908 21 E CB 1.091 30.672 29.700 -0.199 0.000 0.963 21 E HN 0.636 nan 8.360 nan 0.000 0.431 22 V N -0.605 119.421 119.914 0.187 0.000 2.975 22 V HA 0.438 4.574 4.120 0.028 0.000 0.318 22 V C -0.087 176.114 176.094 0.178 0.000 1.077 22 V CA -0.957 61.440 62.300 0.162 0.000 1.000 22 V CB 1.849 33.791 31.823 0.199 0.000 1.066 22 V HN 0.465 nan 8.190 nan 0.000 0.452 23 E N 0.835 121.061 120.200 0.044 0.000 2.283 23 E HA 0.331 4.698 4.350 0.028 0.000 0.267 23 E C -0.452 176.120 176.600 -0.046 0.000 1.045 23 E CA -0.503 55.907 56.400 0.015 0.000 0.884 23 E CB 1.479 31.156 29.700 -0.039 0.000 1.106 23 E HN 0.897 nan 8.360 nan 0.000 0.408 24 E N -0.350 119.827 120.200 -0.038 0.000 2.384 24 E HA 0.203 4.570 4.350 0.028 0.000 0.266 24 E C 0.580 177.105 176.600 -0.125 0.000 1.012 24 E CA 0.781 57.137 56.400 -0.073 0.000 0.901 24 E CB 0.171 29.848 29.700 -0.039 0.000 0.967 24 E HN 0.699 nan 8.360 nan 0.000 0.435 25 G N 3.960 112.654 108.800 -0.177 0.000 2.213 25 G HA2 -0.295 3.682 3.960 0.028 0.000 0.236 25 G HA3 -0.295 3.682 3.960 0.028 0.000 0.236 25 G C 0.777 175.444 174.900 -0.389 0.000 0.991 25 G CA 0.394 45.360 45.100 -0.224 0.000 0.629 25 G HN 0.663 nan 8.290 nan 0.000 0.517 26 E N -1.074 118.821 120.200 -0.509 0.000 2.072 26 E HA 0.008 4.374 4.350 0.028 0.000 0.190 26 E C 0.459 176.198 176.600 -1.435 0.000 0.982 26 E CA 1.057 56.897 56.400 -0.934 0.000 0.803 26 E CB 0.028 29.141 29.700 -0.978 0.000 0.755 26 E HN 0.719 nan 8.360 nan 0.000 0.453 27 W N 1.229 122.102 121.300 -0.711 0.000 2.104 27 W HA 0.243 4.917 4.660 0.024 0.000 0.291 27 W C -1.940 173.874 176.519 -1.175 0.000 0.936 27 W CA -1.597 55.039 57.345 -1.182 0.000 1.856 27 W CB 0.964 29.958 29.460 -0.776 0.000 2.036 27 W HN -0.013 nan 8.180 nan 0.000 0.393 28 P HA -0.201 nan 4.420 nan 0.000 0.221 28 P C 0.823 177.902 177.300 -0.368 0.000 1.145 28 P CA 1.669 64.374 63.100 -0.657 0.000 0.795 28 P CB 0.082 31.286 31.700 -0.826 0.000 0.775 29 W N -0.326 120.944 121.300 -0.050 0.000 3.139 29 W HA 0.358 5.040 4.660 0.036 0.000 0.260 29 W C 0.730 177.353 176.519 0.173 0.000 1.312 29 W CA -0.628 56.758 57.345 0.068 0.000 1.606 29 W CB -1.558 27.933 29.460 0.051 0.000 1.118 29 W HN -0.127 nan 8.180 nan 0.000 0.675 30 Q N 2.583 122.463 119.800 0.135 0.000 2.337 30 Q HA 0.439 4.795 4.340 0.028 0.000 0.270 30 Q C -0.460 175.699 176.000 0.265 0.000 1.002 30 Q CA 0.498 56.422 55.803 0.201 0.000 0.888 30 Q CB 0.952 29.709 28.738 0.032 0.000 1.222 30 Q HN 0.264 nan 8.270 nan 0.000 0.400 31 A N 3.046 125.993 122.820 0.212 0.000 2.454 31 A HA 0.713 5.049 4.320 0.028 0.000 0.302 31 A C -1.206 176.443 177.584 0.107 0.000 1.079 31 A CA -0.474 51.556 52.037 -0.013 0.000 0.731 31 A CB 2.077 20.976 19.000 -0.168 0.000 1.299 31 A HN 0.675 nan 8.150 nan 0.000 0.413 32 S N 1.163 116.849 115.700 -0.023 0.000 2.478 32 S HA 0.663 5.150 4.470 0.028 0.000 0.312 32 S C -0.943 173.657 174.600 0.000 0.000 1.094 32 S CA -0.488 57.762 58.200 0.082 0.000 1.081 32 S CB 0.147 63.264 63.200 -0.138 0.000 1.007 32 S HN 0.583 nan 8.310 nan 0.000 0.475 33 L N 4.731 125.971 121.223 0.030 0.000 2.272 33 L HA 0.513 4.870 4.340 0.028 0.000 0.289 33 L C 0.251 177.274 176.870 0.254 0.000 1.032 33 L CA -0.403 54.513 54.840 0.127 0.000 0.810 33 L CB 1.489 43.549 42.059 0.002 0.000 1.205 33 L HN 0.724 nan 8.230 nan 0.000 0.422 37 D N 3.660 123.545 120.400 -0.859 0.000 2.751 37 D HA -0.143 4.513 4.640 0.028 0.000 0.233 37 D C 1.245 177.367 176.300 -0.297 0.000 1.149 37 D CA 2.816 56.458 54.000 -0.597 0.000 0.682 37 D CB -1.295 39.135 40.800 -0.616 0.000 1.068 37 D HN 1.199 nan 8.370 nan 0.000 0.429 38 G N -1.582 107.086 108.800 -0.221 0.000 2.179 38 G HA2 -0.292 3.685 3.960 0.028 0.000 0.260 38 G HA3 -0.292 3.685 3.960 0.028 0.000 0.260 38 G C 0.310 175.163 174.900 -0.078 0.000 0.977 38 G CA 0.500 45.525 45.100 -0.124 0.000 0.641 38 G HN 0.597 nan 8.290 nan 0.000 0.533 39 S N -0.380 115.277 115.700 -0.072 0.000 2.478 39 S HA 0.515 5.001 4.470 0.028 0.000 0.312 39 S C -0.231 174.388 174.600 0.032 0.000 1.094 39 S CA -0.578 57.615 58.200 -0.010 0.000 1.081 39 S CB 1.388 64.582 63.200 -0.009 0.000 1.007 39 S HN 0.594 nan 8.310 nan 0.000 0.475 40 H N 2.493 121.554 119.070 -0.016 0.000 3.070 40 H HA 0.158 4.730 4.556 0.027 0.000 0.313 40 H C 1.070 176.442 175.328 0.074 0.000 0.997 40 H CA 0.805 56.860 56.048 0.011 0.000 1.438 40 H CB 0.347 30.080 29.762 -0.049 0.000 1.455 40 H HN 0.571 nan 8.280 nan 0.000 0.575 41 R N 2.827 123.071 120.500 -0.426 0.000 2.492 41 R HA 0.262 4.619 4.340 0.028 0.000 0.219 41 R C -0.555 175.575 176.300 -0.284 0.000 0.886 41 R CA 0.261 56.246 56.100 -0.190 0.000 1.003 41 R CB 0.635 30.971 30.300 0.059 0.000 1.345 41 R HN 0.487 nan 8.270 nan 0.000 0.631 42 c N -0.704 117.609 118.600 -0.478 0.000 3.288 42 c HA 0.625 5.212 4.570 0.028 0.000 0.318 42 c C 0.243 174.260 174.090 -0.121 0.000 1.356 42 c CA -0.938 55.238 56.329 -0.256 0.000 1.359 42 c CB 1.628 43.974 42.510 -0.274 0.000 1.688 42 c HN 0.535 nan 8.230 nan 0.000 0.467 43 G N 0.347 109.182 108.800 0.057 0.000 2.488 43 G HA2 0.855 4.832 3.960 0.028 0.000 0.318 43 G HA3 0.855 4.832 3.960 0.028 0.000 0.318 43 G C -0.759 174.180 174.900 0.064 0.000 1.188 43 G CA 0.349 45.550 45.100 0.167 0.000 0.944 43 G HN 1.492 nan 8.290 nan 0.000 0.495 44 A N -0.887 122.000 122.820 0.112 0.000 2.599 44 A HA 0.843 5.180 4.320 0.028 0.000 0.290 44 A C -0.667 177.027 177.584 0.183 0.000 1.101 44 A CA -0.567 51.537 52.037 0.112 0.000 0.674 44 A CB 1.380 20.436 19.000 0.093 0.000 1.277 44 A HN 0.909 nan 8.150 nan 0.000 0.419 45 T N 1.011 115.689 114.554 0.206 0.000 2.881 45 T HA 0.502 4.869 4.350 0.028 0.000 0.290 45 T C -0.915 173.959 174.700 0.290 0.000 1.000 45 T CA -0.315 61.945 62.100 0.266 0.000 0.978 45 T CB 1.227 70.206 68.868 0.185 0.000 0.997 45 T HN 0.745 nan 8.240 nan 0.000 0.443 46 L N 5.160 126.608 121.223 0.375 0.000 2.361 46 L HA 0.433 4.790 4.340 0.028 0.000 0.278 46 L C 0.854 177.877 176.870 0.255 0.000 1.113 46 L CA 0.148 55.196 54.840 0.347 0.000 0.849 46 L CB -0.040 42.239 42.059 0.366 0.000 1.155 46 L HN 0.780 nan 8.230 nan 0.000 0.452 47 I N 1.038 121.743 120.570 0.225 0.000 4.181 47 I HA 0.465 4.652 4.170 0.028 0.000 0.331 47 I C 0.262 176.474 176.117 0.158 0.000 1.312 47 I CA -0.267 61.126 61.300 0.156 0.000 1.146 47 I CB 0.221 38.293 38.000 0.120 0.000 1.074 47 I HN 0.650 nan 8.210 nan 0.000 0.402 48 N N 0.052 118.881 118.700 0.215 0.000 2.927 48 N HA 0.544 5.301 4.740 0.028 0.000 0.248 48 N C 0.471 176.093 175.510 0.187 0.000 1.443 48 N CA 0.140 53.312 53.050 0.205 0.000 0.870 48 N CB 1.582 40.244 38.487 0.292 0.000 1.444 48 N HN -0.030 nan 8.380 nan 0.000 0.519 49 A N -0.505 122.400 122.820 0.141 0.000 2.024 49 A HA -0.062 4.274 4.320 0.028 0.000 0.220 49 A C 1.296 178.914 177.584 0.057 0.000 1.164 49 A CA 2.460 54.551 52.037 0.090 0.000 0.643 49 A CB -0.892 18.158 19.000 0.083 0.000 0.806 49 A HN 0.806 nan 8.150 nan 0.000 0.451 50 T N -7.014 107.579 114.554 0.066 0.000 3.170 50 T HA 0.371 4.738 4.350 0.028 0.000 0.288 50 T C -0.443 174.109 174.700 -0.247 0.000 0.992 50 T CA -0.528 61.509 62.100 -0.104 0.000 0.909 50 T CB -0.346 68.390 68.868 -0.220 0.000 1.133 50 T HN 0.368 nan 8.240 nan 0.000 0.530 51 W N 0.770 122.114 121.300 0.074 0.000 2.785 51 W HA 0.742 5.422 4.660 0.032 0.000 0.333 51 W C -0.984 175.604 176.519 0.115 0.000 1.062 51 W CA -1.105 56.285 57.345 0.075 0.000 1.233 51 W CB 1.706 31.192 29.460 0.044 0.000 1.413 51 W HN 0.018 nan 8.180 nan 0.000 0.489 52 L N 3.168 124.632 121.223 0.401 0.000 2.354 52 L HA 0.751 5.107 4.340 0.028 0.000 0.269 52 L C -0.707 176.340 176.870 0.295 0.000 1.005 52 L CA -1.361 53.666 54.840 0.311 0.000 0.819 52 L CB 1.793 44.000 42.059 0.247 0.000 1.311 52 L HN 0.133 nan 8.230 nan 0.000 0.423 53 V N 1.555 121.610 119.914 0.234 0.000 2.555 53 V HA 0.761 4.898 4.120 0.028 0.000 0.302 53 V C -0.349 175.844 176.094 0.166 0.000 1.038 53 V CA 0.203 62.627 62.300 0.207 0.000 0.887 53 V CB 2.020 33.948 31.823 0.175 0.000 0.991 53 V HN 0.900 nan 8.190 nan 0.000 0.434 54 S N 4.154 119.945 115.700 0.152 0.000 2.973 54 S HA 0.888 5.375 4.470 0.028 0.000 0.317 54 S C -0.638 173.967 174.600 0.009 0.000 1.196 54 S CA 0.051 58.290 58.200 0.065 0.000 0.894 54 S CB 1.508 64.733 63.200 0.042 0.000 1.292 54 S HN 1.488 nan 8.310 nan 0.000 0.614 55 A N 0.458 123.193 122.820 -0.141 0.000 2.312 55 A HA 0.790 5.127 4.320 0.028 0.000 0.328 55 A C 1.081 178.485 177.584 -0.300 0.000 1.158 55 A CA 0.121 52.023 52.037 -0.226 0.000 0.821 55 A CB 0.658 19.424 19.000 -0.390 0.000 1.170 55 A HN 1.330 nan 8.150 nan 0.000 0.490 56 A N 0.967 123.600 122.820 -0.312 0.000 1.933 56 A HA -0.155 4.182 4.320 0.028 0.000 0.218 56 A C 1.785 179.068 177.584 -0.501 0.000 1.175 56 A CA 1.813 53.574 52.037 -0.460 0.000 0.628 56 A CB -1.089 17.330 19.000 -0.969 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.444 57 H N -1.416 117.409 119.070 -0.408 0.000 2.518 57 H HA -0.033 4.540 4.556 0.028 0.000 0.289 57 H C 0.898 176.130 175.328 -0.160 0.000 1.051 57 H CA 0.836 56.804 56.048 -0.134 0.000 1.280 57 H CB -0.971 28.848 29.762 0.094 0.000 1.380 57 H HN 0.415 nan 8.280 nan 0.000 0.566 61 T N -0.240 114.350 114.554 0.060 0.000 2.737 61 T HA -0.152 4.215 4.350 0.028 0.000 0.265 61 T C 2.127 176.751 174.700 -0.127 0.000 1.038 61 T CA 2.559 64.650 62.100 -0.014 0.000 1.144 61 T CB -0.185 68.601 68.868 -0.138 0.000 0.866 61 T HN 0.507 nan 8.240 nan 0.000 0.434 62 T N -1.059 113.337 114.554 -0.263 0.000 3.004 62 T HA 0.213 4.579 4.350 0.028 0.000 0.243 62 T C 1.029 175.371 174.700 -0.598 0.000 1.020 62 T CA -0.014 61.782 62.100 -0.508 0.000 1.145 62 T CB -0.331 68.043 68.868 -0.824 0.000 0.876 62 T HN 0.366 nan 8.240 nan 0.000 0.449 63 Y N -0.239 119.911 120.300 -0.250 0.000 2.861 63 Y HA 0.604 5.171 4.550 0.027 0.000 0.370 63 Y C -0.604 175.370 175.900 0.125 0.000 1.249 63 Y CA -1.460 56.299 58.100 -0.568 0.000 1.306 63 Y CB 0.732 38.228 38.460 -1.606 0.000 1.503 63 Y HN 0.222 nan 8.280 nan 0.000 0.750 64 W N -1.136 120.141 121.300 -0.038 0.000 3.672 64 W HA 0.336 5.015 4.660 0.030 0.000 0.295 64 W C -1.637 174.899 176.519 0.029 0.000 1.081 64 W CA -0.816 56.597 57.345 0.112 0.000 1.063 64 W CB 0.562 30.193 29.460 0.285 0.000 1.276 64 W HN 0.445 nan 8.180 nan 0.000 0.565 65 T N -0.140 114.607 114.554 0.321 0.000 2.903 65 T HA 0.930 5.297 4.350 0.028 0.000 0.299 65 T C -0.847 173.939 174.700 0.144 0.000 1.093 65 T CA -0.706 61.491 62.100 0.161 0.000 1.002 65 T CB 2.091 70.991 68.868 0.053 0.000 1.127 65 T HN 0.993 nan 8.240 nan 0.000 0.488 66 A N 1.550 124.400 122.820 0.050 0.000 2.355 66 A HA 0.891 5.228 4.320 0.028 0.000 0.317 66 A C 0.064 177.502 177.584 -0.243 0.000 1.094 66 A CA -0.710 51.267 52.037 -0.101 0.000 0.764 66 A CB 1.307 20.242 19.000 -0.110 0.000 1.230 66 A HN 1.601 nan 8.150 nan 0.000 0.448 67 S N 0.506 115.956 115.700 -0.417 0.000 2.568 67 S HA 0.889 5.375 4.470 0.028 0.000 0.293 67 S C -1.088 173.137 174.600 -0.625 0.000 1.089 67 S CA -0.571 57.417 58.200 -0.354 0.000 0.945 67 S CB 1.069 64.177 63.200 -0.153 0.000 1.077 67 S HN 0.492 nan 8.310 nan 0.000 0.485 68 F N 1.438 121.421 119.950 0.056 0.000 2.493 68 F HA 0.529 5.073 4.527 0.028 0.000 0.329 68 F C 0.586 176.420 175.800 0.058 0.000 1.126 68 F CA -1.055 56.989 58.000 0.075 0.000 0.937 68 F CB 1.782 40.818 39.000 0.061 0.000 1.146 68 F HN 0.694 nan 8.300 nan 0.000 0.442 75 I N 0.647 121.096 120.570 -0.202 0.000 2.703 75 I HA 0.100 4.287 4.170 0.028 0.000 0.259 75 I C 2.588 178.627 176.117 -0.132 0.000 1.151 75 I CA 0.232 61.357 61.300 -0.291 0.000 1.470 75 I CB -0.152 37.616 38.000 -0.385 0.000 1.112 75 I HN 0.701 nan 8.210 nan 0.000 0.437 76 K N 1.719 122.074 120.400 -0.076 0.000 1.983 76 K HA -0.111 4.226 4.320 0.028 0.000 0.225 76 K C -1.350 175.233 176.600 -0.028 0.000 1.030 76 K CA 1.185 57.449 56.287 -0.038 0.000 1.027 76 K CB -1.009 31.486 32.500 -0.009 0.000 0.757 76 K HN 0.078 nan 8.250 nan 0.000 0.444 77 P HA 0.088 nan 4.420 nan 0.000 0.238 77 P C -1.271 176.027 177.300 -0.004 0.000 1.794 77 P CA -0.140 62.957 63.100 -0.005 0.000 1.088 77 P CB 0.465 32.168 31.700 0.005 0.000 1.923 78 S N 1.411 117.104 115.700 -0.012 0.000 2.575 78 S HA 0.019 4.506 4.470 0.028 0.000 0.295 78 S C 1.280 175.898 174.600 0.031 0.000 1.267 78 S CA -0.245 57.956 58.200 0.002 0.000 1.074 78 S CB 0.882 64.075 63.200 -0.011 0.000 0.829 78 S HN 0.243 nan 8.310 nan 0.000 0.497 79 K N 1.919 122.353 120.400 0.056 0.000 2.057 79 K HA -0.064 4.273 4.320 0.028 0.000 0.207 79 K C 0.796 177.441 176.600 0.075 0.000 1.049 79 K CA 1.392 57.715 56.287 0.060 0.000 0.931 79 K CB -0.342 32.200 32.500 0.069 0.000 0.714 79 K HN 0.933 nan 8.250 nan 0.000 0.440 80 M N -1.317 118.361 119.600 0.129 0.000 2.490 80 M HA 0.398 4.895 4.480 0.028 0.000 0.286 80 M C -1.915 174.516 176.300 0.219 0.000 1.185 80 M CA -0.915 54.473 55.300 0.147 0.000 0.912 80 M CB 2.429 35.106 32.600 0.128 0.000 1.744 80 M HN -0.332 nan 8.290 nan 0.000 0.494 81 K N 1.540 122.033 120.400 0.154 0.000 2.340 81 K HA 0.791 5.128 4.320 0.028 0.000 0.244 81 K C -1.106 175.587 176.600 0.155 0.000 0.973 81 K CA -1.080 55.288 56.287 0.135 0.000 0.828 81 K CB 2.314 34.846 32.500 0.054 0.000 1.226 81 K HN 0.622 nan 8.250 nan 0.000 0.437 82 R N -0.022 120.572 120.500 0.157 0.000 2.740 82 R HA 0.435 4.791 4.340 0.028 0.000 0.273 82 R C -0.333 176.024 176.300 0.094 0.000 0.998 82 R CA -0.838 55.346 56.100 0.140 0.000 0.900 82 R CB 1.885 32.320 30.300 0.226 0.000 1.223 82 R HN 0.886 nan 8.270 nan 0.000 0.466 86 R N 1.549 122.004 120.500 -0.074 0.000 2.156 86 R HA 0.273 4.630 4.340 0.028 0.000 0.207 86 R C 0.463 176.719 176.300 -0.075 0.000 1.040 86 R CA 0.466 56.522 56.100 -0.075 0.000 1.013 86 R CB 0.735 30.966 30.300 -0.115 0.000 0.931 86 R HN 0.690 nan 8.270 nan 0.000 0.465 87 R N 0.023 120.453 120.500 -0.116 0.000 2.629 87 R HA 0.371 4.728 4.340 0.028 0.000 0.266 87 R C -1.835 174.383 176.300 -0.137 0.000 1.051 87 R CA -0.587 55.456 56.100 -0.096 0.000 0.895 87 R CB 1.419 31.675 30.300 -0.074 0.000 1.246 87 R HN 0.045 nan 8.270 nan 0.000 0.459 88 I N 4.890 125.371 120.570 -0.150 0.000 2.466 88 I HA 0.419 4.605 4.170 0.028 0.000 0.289 88 I C -0.578 175.475 176.117 -0.107 0.000 1.026 88 I CA -0.798 60.334 61.300 -0.280 0.000 1.078 88 I CB 2.132 39.772 38.000 -0.600 0.000 1.249 88 I HN 0.454 nan 8.210 nan 0.000 0.429 89 I N 6.725 127.292 120.570 -0.005 0.000 2.410 89 I HA 0.403 4.590 4.170 0.028 0.000 0.286 89 I C -0.540 175.709 176.117 0.221 0.000 1.009 89 I CA -0.776 60.596 61.300 0.120 0.000 1.111 89 I CB 1.885 39.974 38.000 0.148 0.000 1.262 89 I HN 0.170 nan 8.210 nan 0.000 0.443 90 V N 4.976 125.013 119.914 0.204 0.000 2.547 90 V HA 0.223 4.360 4.120 0.028 0.000 0.299 90 V C 0.014 176.269 176.094 0.270 0.000 1.040 90 V CA -0.743 61.681 62.300 0.208 0.000 0.913 90 V CB 1.634 33.540 31.823 0.137 0.000 0.992 90 V HN 0.641 nan 8.190 nan 0.000 0.449 91 H N 2.220 121.300 119.070 0.016 0.000 3.034 91 H HA 0.013 4.585 4.556 0.026 0.000 0.324 91 H C 1.002 176.337 175.328 0.011 0.000 1.015 91 H CA 0.236 56.178 56.048 -0.177 0.000 1.429 91 H CB 0.912 30.327 29.762 -0.579 0.000 1.429 91 H HN 0.745 nan 8.280 nan 0.000 0.585 92 E N 3.353 123.494 120.200 -0.098 0.000 2.160 92 E HA -0.181 4.185 4.350 0.028 0.000 0.195 92 E C 1.123 177.748 176.600 0.042 0.000 0.991 92 E CA 1.458 57.859 56.400 0.001 0.000 0.810 92 E CB 0.079 29.746 29.700 -0.055 0.000 0.742 92 E HN 0.615 nan 8.360 nan 0.000 0.466 93 K N -0.289 120.183 120.400 0.119 0.000 2.444 93 K HA 0.027 4.364 4.320 0.028 0.000 0.193 93 K C -0.111 176.462 176.600 -0.044 0.000 1.024 93 K CA -0.232 55.970 56.287 -0.143 0.000 1.077 93 K CB 0.115 32.161 32.500 -0.755 0.000 0.833 93 K HN 0.157 nan 8.250 nan 0.000 0.517 94 Y N 2.280 122.588 120.300 0.014 0.000 2.442 94 Y HA 0.082 4.649 4.550 0.028 0.000 0.330 94 Y C -0.384 175.535 175.900 0.031 0.000 1.129 94 Y CA -0.205 57.923 58.100 0.047 0.000 1.365 94 Y CB 0.602 39.110 38.460 0.081 0.000 1.233 94 Y HN -0.284 nan 8.280 nan 0.000 0.529 95 K N 5.101 125.051 120.400 -0.751 0.000 2.690 95 K HA 0.199 4.535 4.320 0.028 0.000 0.243 95 K C -1.730 174.458 176.600 -0.687 0.000 0.982 95 K CA -0.563 55.392 56.287 -0.554 0.000 0.955 95 K CB -0.004 32.334 32.500 -0.271 0.000 1.185 95 K HN 0.840 nan 8.250 nan 0.000 0.467 96 H N 3.526 122.166 119.070 -0.716 0.000 2.897 96 H HA 0.144 4.716 4.556 0.027 0.000 0.347 96 H C -1.580 173.565 175.328 -0.306 0.000 1.068 96 H CA -0.747 55.040 56.048 -0.435 0.000 1.426 96 H CB 1.176 30.849 29.762 -0.148 0.000 1.410 96 H HN 0.501 nan 8.280 nan 0.000 0.597 97 P HA 0.058 nan 4.420 nan 0.000 0.257 97 P C -0.282 176.524 177.300 -0.823 0.000 1.281 97 P CA 0.002 62.431 63.100 -1.119 0.000 0.826 97 P CB 0.383 31.542 31.700 -0.901 0.000 1.237 98 S N -0.172 115.144 115.700 -0.640 0.000 2.573 98 S HA -0.002 4.485 4.470 0.028 0.000 0.277 98 S C 0.774 175.026 174.600 -0.580 0.000 1.346 98 S CA 0.042 57.888 58.200 -0.591 0.000 1.034 98 S CB 0.170 63.146 63.200 -0.374 0.000 0.879 98 S HN 0.275 nan 8.310 nan 0.000 0.528 99 H N 0.662 119.506 119.070 -0.376 0.000 2.551 99 H HA 0.282 4.855 4.556 0.028 0.000 0.271 99 H C -0.056 175.231 175.328 -0.069 0.000 0.984 99 H CA -0.157 55.704 56.048 -0.312 0.000 1.164 99 H CB 0.197 29.378 29.762 -0.969 0.000 1.437 99 H HN 0.489 nan 8.280 nan 0.000 0.550 100 D N 0.083 120.496 120.400 0.021 0.000 2.414 100 D HA -0.090 4.567 4.640 0.028 0.000 0.242 100 D C -0.148 176.256 176.300 0.173 0.000 1.129 100 D CA 0.283 54.302 54.000 0.032 0.000 0.885 100 D CB 0.277 41.099 40.800 0.036 0.000 1.198 100 D HN 0.245 nan 8.370 nan 0.000 0.437 101 Y N -0.073 120.184 120.300 -0.071 0.000 3.589 101 Y HA -0.260 4.307 4.550 0.027 0.000 0.218 101 Y C 0.302 176.147 175.900 -0.091 0.000 1.234 101 Y CA 0.433 58.382 58.100 -0.252 0.000 1.576 101 Y CB -1.375 36.809 38.460 -0.460 0.000 1.487 101 Y HN 0.366 nan 8.280 nan 0.000 0.616 102 D N 1.839 122.298 120.400 0.099 0.000 2.545 102 D HA 0.391 5.048 4.640 0.028 0.000 0.227 102 D C -0.126 176.143 176.300 -0.051 0.000 1.150 102 D CA 0.420 54.455 54.000 0.059 0.000 1.046 102 D CB -0.262 40.660 40.800 0.204 0.000 1.098 102 D HN 0.476 nan 8.370 nan 0.000 0.502 103 I N 0.950 121.447 120.570 -0.121 0.000 2.752 103 I HA 0.386 4.573 4.170 0.028 0.000 0.295 103 I C -1.238 174.876 176.117 -0.005 0.000 1.219 103 I CA -0.355 60.906 61.300 -0.065 0.000 1.030 103 I CB 1.740 39.692 38.000 -0.080 0.000 1.259 103 I HN 0.206 nan 8.210 nan 0.000 0.423 104 S N 6.717 122.505 115.700 0.148 0.000 2.588 104 S HA 0.787 5.274 4.470 0.028 0.000 0.275 104 S C -1.449 173.350 174.600 0.331 0.000 1.130 104 S CA -0.841 57.522 58.200 0.272 0.000 0.855 104 S CB 2.033 65.400 63.200 0.278 0.000 1.116 104 S HN 0.565 nan 8.310 nan 0.000 0.472 105 L N 0.924 122.337 121.223 0.317 0.000 2.381 105 L HA 0.887 5.244 4.340 0.028 0.000 0.268 105 L C -0.492 176.526 176.870 0.247 0.000 0.997 105 L CA -0.957 54.068 54.840 0.309 0.000 0.818 105 L CB 2.206 44.411 42.059 0.243 0.000 1.310 105 L HN 1.017 nan 8.230 nan 0.000 0.416 106 A N 1.967 124.949 122.820 0.271 0.000 2.359 106 A HA 0.523 4.859 4.320 0.028 0.000 0.303 106 A C -0.927 176.635 177.584 -0.036 0.000 1.066 106 A CA -0.479 51.586 52.037 0.048 0.000 0.730 106 A CB 1.438 20.419 19.000 -0.032 0.000 1.211 106 A HN 0.732 nan 8.150 nan 0.000 0.439 107 E N 3.152 123.136 120.200 -0.360 0.000 2.200 107 E HA 0.487 4.854 4.350 0.028 0.000 0.283 107 E C -0.794 175.571 176.600 -0.391 0.000 1.015 107 E CA -0.431 55.483 56.400 -0.811 0.000 0.819 107 E CB 0.610 29.650 29.700 -1.101 0.000 1.081 107 E HN 0.668 nan 8.360 nan 0.000 0.397 108 L N 3.296 124.331 121.223 -0.312 0.000 2.436 108 L HA 0.061 4.418 4.340 0.028 0.000 0.265 108 L C 1.811 178.602 176.870 -0.131 0.000 1.168 108 L CA -0.202 54.564 54.840 -0.124 0.000 0.815 108 L CB 1.101 43.147 42.059 -0.021 0.000 1.109 108 L HN 0.719 nan 8.230 nan 0.000 0.462 109 S N -0.101 115.564 115.700 -0.058 0.000 2.419 109 S HA -0.061 4.425 4.470 0.028 0.000 0.233 109 S C 0.622 175.195 174.600 -0.045 0.000 1.016 109 S CA 0.537 58.707 58.200 -0.049 0.000 0.974 109 S CB -0.235 62.956 63.200 -0.016 0.000 0.786 109 S HN 0.751 nan 8.310 nan 0.000 0.492 110 S N 0.516 116.197 115.700 -0.031 0.000 2.537 110 S HA 0.620 5.106 4.470 0.028 0.000 0.270 110 S C -3.438 171.150 174.600 -0.020 0.000 1.142 110 S CA -1.664 56.522 58.200 -0.024 0.000 0.870 110 S CB 1.567 64.763 63.200 -0.008 0.000 1.112 110 S HN 0.132 nan 8.310 nan 0.000 0.466 111 P HA 0.234 nan 4.420 nan 0.000 0.269 111 P C -0.140 177.149 177.300 -0.018 0.000 1.209 111 P CA -0.284 62.810 63.100 -0.011 0.000 0.776 111 P CB 0.530 32.235 31.700 0.008 0.000 0.876 112 V N 0.268 120.156 119.914 -0.043 0.000 2.394 112 V HA 0.468 4.604 4.120 0.028 0.000 0.282 112 V C -2.472 173.597 176.094 -0.042 0.000 1.031 112 V CA -2.663 59.571 62.300 -0.109 0.000 0.881 112 V CB 0.488 32.114 31.823 -0.327 0.000 0.982 112 V HN 0.352 nan 8.190 nan 0.000 0.451 113 P HA 0.251 nan 4.420 nan 0.000 0.271 113 P C -0.949 176.360 177.300 0.015 0.000 1.216 113 P CA 0.005 63.094 63.100 -0.018 0.000 0.776 113 P CB 0.055 31.701 31.700 -0.091 0.000 0.881 114 Y N 0.146 120.442 120.300 -0.007 0.000 2.436 114 Y HA 0.536 5.107 4.550 0.035 0.000 0.343 114 Y C 0.372 176.283 175.900 0.018 0.000 1.008 114 Y CA -0.732 57.382 58.100 0.023 0.000 1.241 114 Y CB -0.120 38.352 38.460 0.019 0.000 1.153 114 Y HN 0.361 nan 8.280 nan 0.000 0.521 115 T N -0.764 113.837 114.554 0.079 0.000 2.858 115 T HA 0.270 4.636 4.350 0.028 0.000 0.285 115 T C 0.573 175.361 174.700 0.147 0.000 1.052 115 T CA -0.608 61.504 62.100 0.020 0.000 1.009 115 T CB 1.230 70.082 68.868 -0.025 0.000 1.241 115 T HN 0.815 nan 8.240 nan 0.000 0.542 116 N N 0.195 118.947 118.700 0.086 0.000 2.381 116 N HA 0.002 4.759 4.740 0.028 0.000 0.182 116 N C 1.828 177.392 175.510 0.090 0.000 1.025 116 N CA 0.543 53.662 53.050 0.116 0.000 0.888 116 N CB -0.120 38.390 38.487 0.038 0.000 0.965 116 N HN 0.619 nan 8.380 nan 0.000 0.438 117 A N 0.486 123.326 122.820 0.034 0.000 2.044 117 A HA 0.274 4.611 4.320 0.028 0.000 0.213 117 A C 0.531 178.085 177.584 -0.051 0.000 1.169 117 A CA 0.231 52.250 52.037 -0.030 0.000 0.724 117 A CB 0.503 19.490 19.000 -0.022 0.000 0.840 117 A HN 0.139 nan 8.150 nan 0.000 0.463 118 V N 1.636 121.551 119.914 0.002 0.000 2.488 118 V HA 0.547 4.683 4.120 0.028 0.000 0.293 118 V C -0.919 175.228 176.094 0.087 0.000 1.027 118 V CA -0.475 61.807 62.300 -0.030 0.000 0.862 118 V CB 1.051 32.821 31.823 -0.089 0.000 1.008 118 V HN 0.778 nan 8.190 nan 0.000 0.428 119 H N 2.365 121.480 119.070 0.074 0.000 3.003 119 H HA 0.689 5.261 4.556 0.027 0.000 0.327 119 H C -0.464 175.030 175.328 0.276 0.000 1.353 119 H CA -1.297 54.842 56.048 0.151 0.000 1.142 119 H CB 1.037 30.904 29.762 0.175 0.000 1.864 119 H HN 0.602 nan 8.280 nan 0.000 0.529 120 R N 1.198 121.946 120.500 0.412 0.000 2.738 120 R HA 0.513 4.870 4.340 0.028 0.000 0.268 120 R C -0.766 175.755 176.300 0.369 0.000 1.062 120 R CA -0.504 55.801 56.100 0.341 0.000 1.158 120 R CB 0.507 30.933 30.300 0.209 0.000 1.046 120 R HN 0.357 nan 8.270 nan 0.000 0.493 121 V N 0.431 120.399 119.914 0.091 0.000 3.134 121 V HA 0.288 4.425 4.120 0.028 0.000 0.313 121 V C 0.387 176.363 176.094 -0.197 0.000 1.069 121 V CA -1.145 60.942 62.300 -0.354 0.000 1.048 121 V CB 1.239 32.545 31.823 -0.862 0.000 1.119 121 V HN 0.864 nan 8.190 nan 0.000 0.461 122 C N 1.905 121.020 119.300 -0.307 0.000 2.405 122 C HA 0.607 5.083 4.460 0.028 0.000 0.365 122 C C 0.215 175.131 174.990 -0.124 0.000 1.233 122 C CA -0.586 58.276 59.018 -0.259 0.000 2.230 122 C CB 0.025 27.405 27.740 -0.600 0.000 2.443 122 C HN 0.674 nan 8.230 nan 0.000 0.556 123 L N 3.588 124.830 121.223 0.032 0.000 2.309 123 L HA 0.414 4.770 4.340 0.028 0.000 0.282 123 L C -2.165 174.859 176.870 0.256 0.000 1.036 123 L CA -1.398 53.513 54.840 0.119 0.000 0.806 123 L CB 1.277 43.381 42.059 0.074 0.000 1.220 123 L HN 0.397 nan 8.230 nan 0.000 0.429 124 P HA 0.173 nan 4.420 nan 0.000 0.277 124 P C -1.175 176.188 177.300 0.105 0.000 1.240 124 P CA -0.583 62.554 63.100 0.062 0.000 0.798 124 P CB 0.642 32.251 31.700 -0.152 0.000 0.979 125 D N 0.341 120.810 120.400 0.116 0.000 2.357 125 D HA 0.139 4.795 4.640 0.028 0.000 0.242 125 D C 1.370 177.724 176.300 0.090 0.000 1.153 125 D CA -0.153 53.904 54.000 0.095 0.000 0.918 125 D CB 0.609 41.452 40.800 0.072 0.000 1.181 125 D HN 0.276 nan 8.370 nan 0.000 0.435 126 A N 0.963 123.828 122.820 0.075 0.000 2.084 126 A HA -0.177 4.159 4.320 0.028 0.000 0.221 126 A C 1.772 179.390 177.584 0.058 0.000 1.161 126 A CA 1.998 54.080 52.037 0.075 0.000 0.653 126 A CB -0.410 18.631 19.000 0.069 0.000 0.802 126 A HN 0.475 nan 8.150 nan 0.000 0.457 127 S N -2.672 113.048 115.700 0.033 0.000 2.556 127 S HA 0.156 4.643 4.470 0.028 0.000 0.216 127 S C 0.363 174.934 174.600 -0.049 0.000 0.970 127 S CA -0.548 57.648 58.200 -0.007 0.000 0.912 127 S CB -0.622 62.561 63.200 -0.029 0.000 0.790 127 S HN 0.451 nan 8.310 nan 0.000 0.504 128 Y N 2.906 123.096 120.300 -0.184 0.000 2.610 128 Y HA 0.125 4.680 4.550 0.008 0.000 0.332 128 Y C 0.284 175.939 175.900 -0.409 0.000 1.201 128 Y CA 0.333 58.216 58.100 -0.361 0.000 1.465 128 Y CB 0.389 38.543 38.460 -0.509 0.000 1.283 128 Y HN 0.282 nan 8.280 nan 0.000 0.563 129 E N 6.551 126.512 120.200 -0.399 0.000 2.114 129 E HA 0.178 4.545 4.350 0.028 0.000 0.266 129 E C -1.523 174.957 176.600 -0.201 0.000 0.896 129 E CA -0.537 55.727 56.400 -0.225 0.000 0.750 129 E CB 0.776 30.363 29.700 -0.188 0.000 1.121 129 E HN 0.410 nan 8.360 nan 0.000 0.413 130 F N 2.487 122.524 119.950 0.145 0.000 2.411 130 F HA 0.167 4.716 4.527 0.037 0.000 0.355 130 F C 0.808 176.631 175.800 0.040 0.000 1.117 130 F CA -0.664 57.400 58.000 0.108 0.000 1.139 130 F CB 0.920 39.958 39.000 0.063 0.000 1.120 130 F HN 0.160 nan 8.300 nan 0.000 0.493 131 Q N 5.239 125.146 119.800 0.179 0.000 2.243 131 Q HA 0.305 4.662 4.340 0.028 0.000 0.252 131 Q C -2.408 173.639 176.000 0.077 0.000 0.909 131 Q CA -2.320 53.538 55.803 0.092 0.000 0.922 131 Q CB 1.198 29.963 28.738 0.045 0.000 1.215 131 Q HN 0.302 nan 8.270 nan 0.000 0.427 132 P HA -0.029 nan 4.420 nan 0.000 0.265 132 P C 0.563 177.875 177.300 0.021 0.000 1.193 132 P CA 0.905 64.021 63.100 0.028 0.000 0.765 132 P CB 0.567 32.279 31.700 0.019 0.000 0.823 133 G N 2.171 110.977 108.800 0.010 0.000 2.232 133 G HA2 -0.171 3.806 3.960 0.028 0.000 0.226 133 G HA3 -0.171 3.806 3.960 0.028 0.000 0.226 133 G C -0.098 174.808 174.900 0.011 0.000 0.996 133 G CA -0.302 44.801 45.100 0.006 0.000 0.626 133 G HN 0.505 nan 8.290 nan 0.000 0.509 134 D N 0.856 121.273 120.400 0.029 0.000 2.455 134 D HA 0.404 5.061 4.640 0.028 0.000 0.241 134 D C 0.756 177.064 176.300 0.013 0.000 1.138 134 D CA 0.109 54.138 54.000 0.048 0.000 0.877 134 D CB 1.609 42.473 40.800 0.107 0.000 1.187 134 D HN 0.179 nan 8.370 nan 0.000 0.451 135 V N 4.332 124.261 119.914 0.024 0.000 2.488 135 V HA 0.258 4.395 4.120 0.028 0.000 0.277 135 V C 0.594 176.687 176.094 -0.001 0.000 1.046 135 V CA 0.076 62.358 62.300 -0.030 0.000 0.986 135 V CB 0.486 32.311 31.823 0.004 0.000 0.989 135 V HN 0.414 nan 8.190 nan 0.000 0.475 136 M N 4.456 123.970 119.600 -0.143 0.000 2.691 136 M HA 0.644 5.141 4.480 0.028 0.000 0.293 136 M C -1.563 174.556 176.300 -0.301 0.000 1.259 136 M CA -0.441 54.831 55.300 -0.047 0.000 0.827 136 M CB 2.728 35.256 32.600 -0.120 0.000 1.753 136 M HN 0.377 nan 8.290 nan 0.000 0.465 137 F N 0.278 120.230 119.950 0.003 0.000 2.540 137 F HA 0.698 5.240 4.527 0.026 0.000 0.317 137 F C -0.506 175.122 175.800 -0.287 0.000 1.104 137 F CA -0.915 56.995 58.000 -0.151 0.000 0.913 137 F CB 1.890 40.735 39.000 -0.258 0.000 1.170 137 F HN 0.169 nan 8.300 nan 0.000 0.450 138 V N 2.868 122.711 119.914 -0.117 0.000 2.555 138 V HA 0.825 4.962 4.120 0.028 0.000 0.302 138 V C -0.699 175.272 176.094 -0.204 0.000 1.038 138 V CA -0.168 62.059 62.300 -0.122 0.000 0.887 138 V CB 1.958 33.789 31.823 0.013 0.000 0.991 138 V HN 0.901 nan 8.190 nan 0.000 0.434 139 T N 2.689 117.094 114.554 -0.249 0.000 2.916 139 T HA 0.993 5.359 4.350 0.028 0.000 0.292 139 T C -0.145 174.436 174.700 -0.198 0.000 1.055 139 T CA -0.273 61.637 62.100 -0.318 0.000 1.009 139 T CB 1.789 70.325 68.868 -0.554 0.000 1.118 139 T HN 1.697 nan 8.240 nan 0.000 0.497 140 G N -0.154 108.488 108.800 -0.265 0.000 2.338 140 G HA2 0.439 4.416 3.960 0.028 0.000 0.295 140 G HA3 0.439 4.416 3.960 0.028 0.000 0.295 140 G C -0.997 173.710 174.900 -0.321 0.000 1.461 140 G CA -0.937 44.033 45.100 -0.217 0.000 0.817 140 G HN 0.550 nan 8.290 nan 0.000 0.556 141 F N 1.301 121.206 119.950 -0.076 0.000 2.641 141 F HA 0.384 4.928 4.527 0.028 0.000 0.302 141 F C 1.873 177.590 175.800 -0.139 0.000 1.098 141 F CA 0.165 58.050 58.000 -0.193 0.000 1.318 141 F CB 0.708 39.399 39.000 -0.515 0.000 1.035 141 F HN 0.645 nan 8.300 nan 0.000 0.551 142 G N 0.463 109.337 108.800 0.123 0.000 2.683 142 G HA2 0.405 4.381 3.960 0.028 0.000 0.260 142 G HA3 0.405 4.381 3.960 0.028 0.000 0.260 142 G C 0.025 174.979 174.900 0.091 0.000 1.238 142 G CA -0.280 44.900 45.100 0.135 0.000 0.934 142 G HN 0.346 nan 8.290 nan 0.000 0.534 143 A N -1.085 121.784 122.820 0.082 0.000 2.520 143 A HA 0.315 4.652 4.320 0.028 0.000 0.235 143 A C 1.340 178.948 177.584 0.041 0.000 1.065 143 A CA -0.177 51.894 52.037 0.057 0.000 0.764 143 A CB 0.183 19.197 19.000 0.024 0.000 1.002 143 A HN 0.613 nan 8.150 nan 0.000 0.502 144 L N 0.369 121.617 121.223 0.041 0.000 2.509 144 L HA 0.128 4.485 4.340 0.028 0.000 0.222 144 L C 0.979 177.861 176.870 0.020 0.000 1.123 144 L CA 0.850 55.709 54.840 0.031 0.000 0.856 144 L CB -0.543 41.538 42.059 0.037 0.000 0.985 144 L HN 0.901 nan 8.230 nan 0.000 0.456 145 K N -2.015 118.395 120.400 0.016 0.000 2.578 145 K HA 0.293 4.630 4.320 0.028 0.000 0.287 145 K C -1.058 175.539 176.600 -0.005 0.000 1.010 145 K CA -0.949 55.342 56.287 0.006 0.000 0.889 145 K CB 0.786 33.291 32.500 0.010 0.000 1.514 145 K HN -0.288 nan 8.250 nan 0.000 0.424 146 N N 1.823 120.519 118.700 -0.008 0.000 2.412 146 N HA -0.029 4.728 4.740 0.028 0.000 0.254 146 N C -0.639 174.850 175.510 -0.035 0.000 1.232 146 N CA 1.020 54.060 53.050 -0.016 0.000 0.880 146 N CB -0.029 38.452 38.487 -0.010 0.000 1.076 146 N HN 0.748 nan 8.380 nan 0.000 0.458 147 D N -1.161 119.204 120.400 -0.058 0.000 3.059 147 D HA -0.134 4.522 4.640 0.028 0.000 0.220 147 D C 0.666 176.851 176.300 -0.191 0.000 1.169 147 D CA 1.411 55.344 54.000 -0.112 0.000 0.902 147 D CB -1.361 39.393 40.800 -0.078 0.000 1.116 147 D HN 0.690 nan 8.370 nan 0.000 0.417 148 G N -1.499 107.218 108.800 -0.138 0.000 2.547 148 G HA2 0.504 4.481 3.960 0.028 0.000 0.291 148 G HA3 0.504 4.481 3.960 0.028 0.000 0.291 148 G C -0.170 174.596 174.900 -0.222 0.000 1.211 148 G CA -0.586 44.440 45.100 -0.123 0.000 0.950 148 G HN 0.070 nan 8.290 nan 0.000 0.504 152 Q N 1.026 120.886 119.800 0.100 0.000 2.215 152 Q HA 0.458 4.814 4.340 0.028 0.000 0.256 152 Q C 0.514 176.589 176.000 0.124 0.000 0.972 152 Q CA -0.693 55.180 55.803 0.116 0.000 0.889 152 Q CB 1.338 30.153 28.738 0.129 0.000 1.281 152 Q HN 0.887 nan 8.270 nan 0.000 0.456 153 N N -0.389 118.387 118.700 0.128 0.000 2.395 153 N HA -0.101 4.655 4.740 0.028 0.000 0.175 153 N C -0.402 175.253 175.510 0.242 0.000 1.029 153 N CA 0.700 53.812 53.050 0.103 0.000 0.897 153 N CB 0.323 38.852 38.487 0.070 0.000 0.991 153 N HN 0.523 nan 8.380 nan 0.000 0.441 154 H N -0.414 118.775 119.070 0.199 0.000 2.466 154 H HA 0.361 4.934 4.556 0.028 0.000 0.338 154 H C -0.833 174.548 175.328 0.089 0.000 1.091 154 H CA -1.000 55.159 56.048 0.186 0.000 1.207 154 H CB 0.782 30.594 29.762 0.083 0.000 1.466 154 H HN -0.008 nan 8.280 nan 0.000 0.493 155 L N 4.849 126.001 121.223 -0.117 0.000 2.525 155 L HA 0.163 4.520 4.340 0.028 0.000 0.278 155 L C -0.454 176.358 176.870 -0.097 0.000 1.218 155 L CA 0.750 55.283 54.840 -0.511 0.000 0.878 155 L CB 0.035 41.698 42.059 -0.660 0.000 1.127 155 L HN 0.730 nan 8.230 nan 0.000 0.492 156 R N 3.692 124.082 120.500 -0.183 0.000 2.854 156 R HA 0.575 4.932 4.340 0.028 0.000 0.271 156 R C -1.187 175.049 176.300 -0.106 0.000 0.996 156 R CA -0.879 55.186 56.100 -0.058 0.000 0.961 156 R CB 1.830 32.113 30.300 -0.028 0.000 1.182 156 R HN 0.749 nan 8.270 nan 0.000 0.479 157 Q N 0.432 120.216 119.800 -0.026 0.000 2.413 157 Q HA 0.833 5.190 4.340 0.028 0.000 0.276 157 Q C -1.712 174.315 176.000 0.045 0.000 1.099 157 Q CA -1.161 54.612 55.803 -0.049 0.000 0.814 157 Q CB 2.555 31.326 28.738 0.054 0.000 1.379 157 Q HN 0.617 nan 8.270 nan 0.000 0.436 158 A N 1.532 124.376 122.820 0.041 0.000 2.455 158 A HA 0.417 4.754 4.320 0.028 0.000 0.300 158 A C -1.498 176.061 177.584 -0.041 0.000 1.040 158 A CA -0.718 51.337 52.037 0.031 0.000 0.697 158 A CB 2.191 21.185 19.000 -0.011 0.000 1.265 158 A HN 0.753 nan 8.150 nan 0.000 0.407 159 Q N 1.419 121.140 119.800 -0.132 0.000 2.274 159 Q HA 0.586 4.943 4.340 0.028 0.000 0.256 159 Q C -0.550 175.269 176.000 -0.302 0.000 0.927 159 Q CA -0.455 55.055 55.803 -0.488 0.000 0.939 159 Q CB 0.962 29.450 28.738 -0.418 0.000 1.201 159 Q HN 1.021 nan 8.270 nan 0.000 0.426 160 V N 0.487 120.199 119.914 -0.337 0.000 3.158 160 V HA 0.753 4.890 4.120 0.028 0.000 0.311 160 V C -0.599 175.378 176.094 -0.195 0.000 1.181 160 V CA -0.788 61.392 62.300 -0.201 0.000 1.054 160 V CB 2.116 33.848 31.823 -0.152 0.000 1.085 160 V HN 0.733 nan 8.190 nan 0.000 0.446 161 T N 2.533 117.009 114.554 -0.130 0.000 2.841 161 T HA 0.598 4.965 4.350 0.028 0.000 0.283 161 T C -0.718 173.927 174.700 -0.091 0.000 1.000 161 T CA -0.297 61.744 62.100 -0.099 0.000 0.977 161 T CB 1.509 70.338 68.868 -0.064 0.000 0.979 161 T HN 0.882 nan 8.240 nan 0.000 0.446 162 L N 3.912 125.087 121.223 -0.080 0.000 2.410 162 L HA 0.448 4.805 4.340 0.028 0.000 0.273 162 L C -0.833 176.016 176.870 -0.035 0.000 1.144 162 L CA 0.205 55.002 54.840 -0.072 0.000 0.863 162 L CB -0.253 41.779 42.059 -0.045 0.000 1.140 162 L HN 0.559 nan 8.230 nan 0.000 0.463 163 I N 5.156 125.709 120.570 -0.029 0.000 2.378 163 I HA 0.245 4.432 4.170 0.028 0.000 0.291 163 I C -0.178 175.940 176.117 0.000 0.000 0.992 163 I CA -0.896 60.398 61.300 -0.010 0.000 1.154 163 I CB 1.381 39.378 38.000 -0.005 0.000 1.315 163 I HN 0.670 nan 8.210 nan 0.000 0.448 164 D N 5.940 126.345 120.400 0.007 0.000 2.449 164 D HA -0.021 4.636 4.640 0.028 0.000 0.236 164 D C 1.011 177.321 176.300 0.017 0.000 1.149 164 D CA -0.162 53.846 54.000 0.014 0.000 0.878 164 D CB 1.664 42.473 40.800 0.014 0.000 1.198 164 D HN 0.645 nan 8.370 nan 0.000 0.446 165 A N 3.203 126.035 122.820 0.020 0.000 1.948 165 A HA -0.212 4.125 4.320 0.028 0.000 0.220 165 A C 2.232 179.835 177.584 0.032 0.000 1.177 165 A CA 2.179 54.231 52.037 0.026 0.000 0.636 165 A CB -0.928 18.087 19.000 0.024 0.000 0.815 165 A HN 0.761 nan 8.150 nan 0.000 0.449 166 T N -0.389 114.180 114.554 0.025 0.000 2.708 166 T HA -0.123 4.244 4.350 0.028 0.000 0.266 166 T C 2.002 176.715 174.700 0.023 0.000 1.037 166 T CA 1.950 64.064 62.100 0.024 0.000 1.146 166 T CB -0.587 68.291 68.868 0.017 0.000 0.865 166 T HN 0.564 nan 8.240 nan 0.000 0.435 167 T N 0.796 115.361 114.554 0.018 0.000 2.821 167 T HA -0.112 4.255 4.350 0.028 0.000 0.267 167 T C 2.209 176.921 174.700 0.020 0.000 1.046 167 T CA 0.955 63.062 62.100 0.012 0.000 1.139 167 T CB -0.711 68.160 68.868 0.005 0.000 0.871 167 T HN 0.456 nan 8.240 nan 0.000 0.454 168 c N 2.079 120.703 118.600 0.040 0.000 2.432 168 c HA 0.084 4.670 4.570 0.028 0.000 0.280 168 c C 1.287 175.451 174.090 0.124 0.000 1.353 168 c CA 0.124 56.504 56.329 0.086 0.000 1.766 168 c CB -1.360 41.205 42.510 0.091 0.000 1.924 168 c HN 0.350 nan 8.230 nan 0.000 0.509 169 N N 1.616 120.368 118.700 0.086 0.000 3.298 169 N HA 0.103 4.860 4.740 0.028 0.000 0.292 169 N C 0.832 176.377 175.510 0.058 0.000 1.271 169 N CA 0.146 53.252 53.050 0.094 0.000 1.184 169 N CB 0.378 38.909 38.487 0.074 0.000 1.452 169 N HN 0.538 nan 8.380 nan 0.000 0.534 170 Q N -1.188 118.584 119.800 -0.047 0.000 2.090 170 Q HA -0.339 4.018 4.340 0.028 0.000 0.199 170 Q C 0.948 176.867 176.000 -0.135 0.000 0.993 170 Q CA 2.208 57.967 55.803 -0.073 0.000 1.209 170 Q CB -1.044 27.657 28.738 -0.063 0.000 1.451 170 Q HN 0.561 nan 8.270 nan 0.000 0.472 171 A N -0.469 122.261 122.820 -0.150 0.000 3.750 171 A HA 0.411 4.747 4.320 0.028 0.000 0.188 171 A C 0.955 178.299 177.584 -0.401 0.000 1.870 171 A CA 0.371 52.226 52.037 -0.302 0.000 1.748 171 A CB -0.485 18.406 19.000 -0.183 0.000 1.266 171 A HN 0.276 nan 8.150 nan 0.000 0.382 172 Y N -0.074 120.226 120.300 0.001 0.000 2.457 172 Y HA 0.158 4.725 4.550 0.028 0.000 0.263 172 Y C 0.619 176.559 175.900 0.066 0.000 1.164 172 Y CA 0.300 58.427 58.100 0.045 0.000 1.274 172 Y CB -0.048 38.436 38.460 0.040 0.000 1.097 172 Y HN 0.588 nan 8.280 nan 0.000 0.523 173 N N 2.400 121.171 118.700 0.118 0.000 2.666 173 N HA -0.268 4.489 4.740 0.028 0.000 0.274 173 N C -0.636 174.937 175.510 0.106 0.000 1.043 173 N CA 1.323 54.425 53.050 0.087 0.000 0.782 173 N CB -1.111 37.412 38.487 0.060 0.000 0.912 173 N HN 0.501 nan 8.380 nan 0.000 0.556 174 D N -2.839 117.625 120.400 0.107 0.000 3.079 174 D HA -0.233 4.424 4.640 0.028 0.000 0.214 174 D C 0.772 177.139 176.300 0.111 0.000 1.145 174 D CA 1.271 55.326 54.000 0.092 0.000 0.958 174 D CB -1.358 39.478 40.800 0.060 0.000 1.117 174 D HN 0.693 nan 8.370 nan 0.000 0.416 175 A N -0.171 122.754 122.820 0.174 0.000 2.178 175 A HA 0.094 4.430 4.320 0.028 0.000 0.211 175 A C 1.059 178.763 177.584 0.200 0.000 1.157 175 A CA 0.156 52.310 52.037 0.196 0.000 0.780 175 A CB 0.294 19.480 19.000 0.310 0.000 0.828 175 A HN 0.240 nan 8.150 nan 0.000 0.476 176 I N 2.674 123.340 120.570 0.161 0.000 2.363 176 I HA 0.130 4.317 4.170 0.028 0.000 0.292 176 I C 1.009 177.165 176.117 0.065 0.000 1.075 176 I CA 0.233 61.597 61.300 0.106 0.000 1.333 176 I CB -0.305 37.726 38.000 0.051 0.000 1.415 176 I HN 0.285 nan 8.210 nan 0.000 0.502 177 T N 5.194 119.776 114.554 0.047 0.000 2.824 177 T HA 0.399 4.766 4.350 0.028 0.000 0.277 177 T C -1.482 173.202 174.700 -0.027 0.000 0.975 177 T CA -1.565 60.534 62.100 -0.002 0.000 0.966 177 T CB 1.390 70.230 68.868 -0.046 0.000 1.054 177 T HN 0.429 nan 8.240 nan 0.000 0.533 178 P HA 0.021 nan 4.420 nan 0.000 0.230 178 P C 0.681 177.935 177.300 -0.076 0.000 1.158 178 P CA 0.588 63.664 63.100 -0.041 0.000 0.769 178 P CB 0.038 31.722 31.700 -0.027 0.000 0.807 179 R N -1.429 118.978 120.500 -0.154 0.000 2.334 179 R HA 0.309 4.666 4.340 0.028 0.000 0.220 179 R C 1.108 177.342 176.300 -0.109 0.000 0.917 179 R CA 0.312 56.286 56.100 -0.210 0.000 1.073 179 R CB -0.356 29.642 30.300 -0.503 0.000 1.056 179 R HN 0.278 nan 8.270 nan 0.000 0.506 180 M N 0.166 119.736 119.600 -0.049 0.000 2.716 180 M HA 0.500 4.997 4.480 0.028 0.000 0.307 180 M C -1.155 175.143 176.300 -0.003 0.000 1.223 180 M CA -1.019 54.279 55.300 -0.002 0.000 0.871 180 M CB 2.619 35.240 32.600 0.034 0.000 1.739 180 M HN -0.028 nan 8.290 nan 0.000 0.475 181 L N 0.012 121.237 121.223 0.003 0.000 2.434 181 L HA 0.728 5.085 4.340 0.028 0.000 0.260 181 L C -1.960 174.914 176.870 0.007 0.000 0.983 181 L CA -0.479 54.359 54.840 -0.004 0.000 0.820 181 L CB 2.176 44.219 42.059 -0.026 0.000 1.361 181 L HN 0.834 nan 8.230 nan 0.000 0.410 182 c N 3.344 121.938 118.600 -0.011 0.000 2.417 182 c HA 0.932 5.519 4.570 0.028 0.000 0.324 182 c C 0.204 174.289 174.090 -0.009 0.000 1.240 182 c CA -0.356 55.977 56.329 0.006 0.000 1.632 182 c CB 0.851 43.359 42.510 -0.004 0.000 2.241 182 c HN 0.858 nan 8.230 nan 0.000 0.499 183 A N 3.434 126.279 122.820 0.041 0.000 2.768 183 A HA 0.618 4.955 4.320 0.028 0.000 0.298 183 A C -0.277 177.328 177.584 0.035 0.000 1.159 183 A CA -0.080 51.925 52.037 -0.053 0.000 0.783 183 A CB 0.212 19.024 19.000 -0.315 0.000 1.333 183 A HN 0.718 nan 8.150 nan 0.000 0.412 184 L N 0.330 121.537 121.223 -0.026 0.000 2.902 184 L HA 0.238 4.595 4.340 0.028 0.000 0.254 184 L C 1.524 178.374 176.870 -0.034 0.000 1.115 184 L CA 0.936 55.756 54.840 -0.033 0.000 0.947 184 L CB -0.482 41.559 42.059 -0.031 0.000 1.369 184 L HN 0.796 nan 8.230 nan 0.000 0.538 185 E N 0.147 120.331 120.200 -0.027 0.000 2.489 185 E HA 0.275 4.641 4.350 0.028 0.000 0.193 185 E C 1.344 177.930 176.600 -0.023 0.000 1.057 185 E CA 0.532 56.918 56.400 -0.024 0.000 0.866 185 E CB 0.528 30.217 29.700 -0.019 0.000 0.916 185 E HN 0.470 nan 8.360 nan 0.000 0.500 186 G N 2.556 111.341 108.800 -0.024 0.000 2.833 186 G HA2 -0.507 3.469 3.960 0.028 0.000 0.260 186 G HA3 -0.507 3.469 3.960 0.028 0.000 0.260 186 G C 0.754 175.644 174.900 -0.016 0.000 1.412 186 G CA 0.708 45.795 45.100 -0.021 0.000 0.986 186 G HN 0.268 nan 8.290 nan 0.000 0.556 187 K N -1.960 118.432 120.400 -0.013 0.000 9.851 187 K HA -0.358 3.978 4.320 0.028 0.000 0.510 187 K C 0.869 177.464 176.600 -0.008 0.000 0.393 187 K CA 3.594 59.876 56.287 -0.009 0.000 1.926 187 K CB -2.526 29.969 32.500 -0.009 0.000 0.782 187 K HN 2.302 nan 8.250 nan 0.000 1.104 188 T N -0.511 114.035 114.554 -0.013 0.000 2.863 188 T HA 0.670 5.037 4.350 0.028 0.000 0.285 188 T C -0.930 173.764 174.700 -0.010 0.000 1.009 188 T CA -0.163 61.929 62.100 -0.013 0.000 0.989 188 T CB 2.442 71.296 68.868 -0.025 0.000 1.004 188 T HN 0.472 nan 8.240 nan 0.000 0.455 189 D N -0.027 120.371 120.400 -0.003 0.000 2.798 189 D HA 0.511 5.167 4.640 0.028 0.000 0.265 189 D C -0.944 175.359 176.300 0.005 0.000 1.223 189 D CA -0.324 53.679 54.000 0.006 0.000 0.743 189 D CB 1.404 42.199 40.800 -0.009 0.000 1.276 189 D HN 0.916 nan 8.370 nan 0.000 0.421 190 A N 0.245 123.067 122.820 0.002 0.000 2.272 190 A HA 0.748 5.085 4.320 0.028 0.000 0.275 190 A C 0.056 177.622 177.584 -0.030 0.000 1.096 190 A CA -0.138 51.892 52.037 -0.012 0.000 0.822 190 A CB 0.787 19.762 19.000 -0.040 0.000 1.088 190 A HN 0.693 nan 8.150 nan 0.000 0.495 191 c N -1.534 117.060 118.600 -0.010 0.000 3.311 191 c HA 0.572 5.159 4.570 0.028 0.000 0.366 191 c C -0.853 173.253 174.090 0.026 0.000 1.694 191 c CA -0.551 55.777 56.329 -0.001 0.000 1.244 191 c CB 0.822 43.336 42.510 0.008 0.000 2.038 191 c HN 0.991 nan 8.230 nan 0.000 0.436 192 Q N 0.647 120.466 119.800 0.032 0.000 2.286 192 Q HA 0.411 4.768 4.340 0.028 0.000 0.290 192 Q C 0.997 177.058 176.000 0.102 0.000 1.049 192 Q CA 2.033 57.871 55.803 0.058 0.000 0.923 192 Q CB 0.219 28.977 28.738 0.033 0.000 1.183 192 Q HN 1.440 nan 8.270 nan 0.000 0.383 193 G N 2.303 111.190 108.800 0.145 0.000 2.234 193 G HA2 -0.243 3.734 3.960 0.028 0.000 0.235 193 G HA3 -0.243 3.734 3.960 0.028 0.000 0.235 193 G C 0.506 175.587 174.900 0.301 0.000 0.997 193 G CA 0.171 45.419 45.100 0.248 0.000 0.623 193 G HN 0.647 nan 8.290 nan 0.000 0.514 194 D N 1.036 121.540 120.400 0.174 0.000 2.346 194 D HA 0.185 4.842 4.640 0.028 0.000 0.206 194 D C 1.307 177.665 176.300 0.098 0.000 1.001 194 D CA 0.706 54.787 54.000 0.137 0.000 0.871 194 D CB 0.098 40.937 40.800 0.065 0.000 0.943 194 D HN 0.363 nan 8.370 nan 0.000 0.518 195 S N -0.233 115.523 115.700 0.094 0.000 2.593 195 S HA 0.242 4.729 4.470 0.028 0.000 0.300 195 S C 1.558 176.139 174.600 -0.032 0.000 1.267 195 S CA 0.882 59.127 58.200 0.075 0.000 1.065 195 S CB 0.731 64.073 63.200 0.237 0.000 0.807 195 S HN 0.489 nan 8.310 nan 0.000 0.499 196 G N 2.217 110.983 108.800 -0.057 0.000 2.199 196 G HA2 -0.189 3.787 3.960 0.028 0.000 0.254 196 G HA3 -0.189 3.787 3.960 0.028 0.000 0.254 196 G C 0.429 175.341 174.900 0.020 0.000 0.982 196 G CA -0.017 45.037 45.100 -0.076 0.000 0.632 196 G HN 1.130 nan 8.290 nan 0.000 0.529 197 G N 0.538 109.373 108.800 0.058 0.000 2.621 197 G HA2 0.631 4.608 3.960 0.028 0.000 0.271 197 G HA3 0.631 4.608 3.960 0.028 0.000 0.271 197 G C -2.054 172.908 174.900 0.102 0.000 1.236 197 G CA -0.318 44.838 45.100 0.093 0.000 0.958 197 G HN 0.351 nan 8.290 nan 0.000 0.512 198 P HA 0.354 nan 4.420 nan 0.000 0.286 198 P C -1.200 176.111 177.300 0.019 0.000 1.261 198 P CA -0.547 62.596 63.100 0.072 0.000 0.821 198 P CB 2.065 33.841 31.700 0.127 0.000 1.013 199 L N 4.649 125.846 121.223 -0.043 0.000 2.372 199 L HA 0.466 4.822 4.340 0.028 0.000 0.273 199 L C -0.714 176.068 176.870 -0.148 0.000 0.989 199 L CA -0.785 53.952 54.840 -0.173 0.000 0.841 199 L CB 1.328 43.119 42.059 -0.446 0.000 1.225 199 L HN 0.262 nan 8.230 nan 0.000 0.414 200 V N 1.844 121.743 119.914 -0.026 0.000 3.046 200 V HA 1.034 5.171 4.120 0.028 0.000 0.316 200 V C -0.347 175.984 176.094 0.394 0.000 1.104 200 V CA -0.052 62.339 62.300 0.152 0.000 1.006 200 V CB 1.710 33.702 31.823 0.282 0.000 1.058 200 V HN 0.933 nan 8.190 nan 0.000 0.440 201 S N 0.943 116.930 115.700 0.478 0.000 2.556 201 S HA 0.782 5.269 4.470 0.028 0.000 0.271 201 S C -0.649 174.116 174.600 0.274 0.000 1.135 201 S CA -0.600 57.868 58.200 0.445 0.000 0.858 201 S CB 1.705 65.070 63.200 0.276 0.000 1.114 201 S HN 1.108 nan 8.310 nan 0.000 0.468 202 S N 1.708 117.312 115.700 -0.159 0.000 2.608 202 S HA 0.638 5.125 4.470 0.028 0.000 0.291 202 S C -0.517 174.056 174.600 -0.047 0.000 1.146 202 S CA -0.750 57.192 58.200 -0.429 0.000 1.043 202 S CB 0.971 63.567 63.200 -1.008 0.000 1.037 202 S HN 0.896 nan 8.310 nan 0.000 0.520 203 D N 0.418 120.851 120.400 0.055 0.000 2.506 203 D HA 0.377 5.034 4.640 0.028 0.000 0.272 203 D C 0.322 176.631 176.300 0.015 0.000 1.214 203 D CA -0.928 53.138 54.000 0.109 0.000 1.067 203 D CB 0.296 41.231 40.800 0.226 0.000 1.117 203 D HN 0.446 nan 8.370 nan 0.000 0.578 204 A N -0.055 122.776 122.820 0.017 0.000 2.558 204 A HA 0.069 4.406 4.320 0.028 0.000 0.235 204 A C -0.190 177.393 177.584 -0.001 0.000 1.677 204 A CA 0.146 52.182 52.037 -0.001 0.000 1.531 204 A CB -0.925 18.072 19.000 -0.006 0.000 0.841 204 A HN 0.421 nan 8.150 nan 0.000 0.631 205 D N -0.465 119.900 120.400 -0.058 0.000 2.740 205 D HA 0.212 4.869 4.640 0.028 0.000 0.305 205 D C -0.430 175.774 176.300 -0.159 0.000 1.583 205 D CA 0.003 53.919 54.000 -0.139 0.000 0.790 205 D CB 0.236 41.009 40.800 -0.045 0.000 1.187 205 D HN 0.438 nan 8.370 nan 0.000 0.447 206 I N 0.781 121.286 120.570 -0.109 0.000 2.336 206 I HA 0.280 4.467 4.170 0.028 0.000 0.292 206 I C -0.245 175.781 176.117 -0.152 0.000 0.991 206 I CA -0.693 60.571 61.300 -0.061 0.000 1.227 206 I CB 1.098 39.091 38.000 -0.012 0.000 1.366 206 I HN -0.237 nan 8.210 nan 0.000 0.466 207 W N 5.893 127.173 121.300 -0.033 0.000 2.315 207 W HA 0.387 5.064 4.660 0.029 0.000 0.316 207 W C -0.596 175.683 176.519 -0.400 0.000 1.211 207 W CA -0.051 57.263 57.345 -0.052 0.000 1.201 207 W CB 0.443 29.949 29.460 0.077 0.000 1.184 207 W HN 0.264 nan 8.180 nan 0.000 0.544 208 Y N 2.533 122.909 120.300 0.128 0.000 2.485 208 Y HA 0.417 4.968 4.550 0.003 0.000 0.345 208 Y C -0.288 175.574 175.900 -0.062 0.000 0.998 208 Y CA -1.426 56.661 58.100 -0.021 0.000 1.059 208 Y CB 1.395 39.809 38.460 -0.077 0.000 1.234 208 Y HN 0.113 nan 8.280 nan 0.000 0.461 209 L N 2.811 124.042 121.223 0.013 0.000 2.342 209 L HA 0.477 4.834 4.340 0.028 0.000 0.285 209 L C 0.632 177.451 176.870 -0.085 0.000 1.095 209 L CA 0.433 55.227 54.840 -0.077 0.000 0.843 209 L CB 0.308 42.313 42.059 -0.090 0.000 1.201 209 L HN 0.861 nan 8.230 nan 0.000 0.445 210 A N 3.676 126.318 122.820 -0.298 0.000 1.997 210 A HA 0.617 4.954 4.320 0.028 0.000 0.212 210 A C 0.945 178.320 177.584 -0.348 0.000 1.178 210 A CA 0.838 52.483 52.037 -0.653 0.000 0.698 210 A CB -0.292 17.914 19.000 -1.323 0.000 0.842 210 A HN 0.762 nan 8.150 nan 0.000 0.458 211 G N -1.513 107.145 108.800 -0.235 0.000 2.682 211 G HA2 0.548 4.525 3.960 0.028 0.000 0.290 211 G HA3 0.548 4.525 3.960 0.028 0.000 0.290 211 G C -1.504 173.427 174.900 0.051 0.000 1.425 211 G CA -0.596 44.452 45.100 -0.086 0.000 0.807 211 G HN 0.112 nan 8.290 nan 0.000 0.482 212 I N 0.710 121.376 120.570 0.160 0.000 2.436 212 I HA 0.272 4.458 4.170 0.028 0.000 0.289 212 I C 0.090 176.322 176.117 0.192 0.000 1.010 212 I CA -1.026 60.367 61.300 0.156 0.000 1.098 212 I CB 2.264 40.316 38.000 0.087 0.000 1.266 212 I HN 0.163 nan 8.210 nan 0.000 0.434 213 V N 5.302 125.302 119.914 0.144 0.000 2.509 213 V HA -0.058 4.079 4.120 0.028 0.000 0.297 213 V C 0.866 176.917 176.094 -0.072 0.000 1.014 213 V CA 0.835 63.059 62.300 -0.127 0.000 1.127 213 V CB 0.693 32.482 31.823 -0.057 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 4.993 120.591 115.700 -0.170 0.000 3.142 214 S HA 0.344 4.831 4.470 0.028 0.000 0.223 214 S C 0.012 174.688 174.600 0.127 0.000 0.939 214 S CA 0.097 58.365 58.200 0.113 0.000 0.826 214 S CB 0.523 63.836 63.200 0.189 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N 0.007 121.083 121.300 -0.372 0.000 2.874 215 W HA 0.661 5.337 4.660 0.027 0.000 0.403 215 W C -0.462 175.821 176.519 -0.393 0.000 1.144 215 W CA -0.435 56.643 57.345 -0.446 0.000 1.175 215 W CB 0.279 29.246 29.460 -0.821 0.000 1.483 215 W HN 0.620 nan 8.180 nan 0.000 0.591 216 G N 0.150 108.839 108.800 -0.185 0.000 2.368 216 G HA2 0.265 4.242 3.960 0.028 0.000 0.293 216 G HA3 0.265 4.242 3.960 0.028 0.000 0.293 216 G C -2.342 172.614 174.900 0.093 0.000 1.467 216 G CA -0.833 44.120 45.100 -0.246 0.000 0.804 216 G HN 0.473 nan 8.290 nan 0.000 0.535 217 D N 0.958 121.463 120.400 0.175 0.000 2.411 217 D HA 0.407 5.063 4.640 0.028 0.000 0.225 217 D C 0.958 177.301 176.300 0.071 0.000 1.156 217 D CA 0.461 54.564 54.000 0.171 0.000 0.874 217 D CB 0.041 40.932 40.800 0.152 0.000 1.034 217 D HN 0.574 nan 8.370 nan 0.000 0.502 218 E N 1.251 121.486 120.200 0.058 0.000 3.303 218 E HA -0.262 4.105 4.350 0.028 0.000 0.309 218 E C -0.632 175.972 176.600 0.007 0.000 1.470 218 E CA 0.785 57.200 56.400 0.025 0.000 1.869 218 E CB -0.873 28.837 29.700 0.016 0.000 1.914 218 E HN 0.505 nan 8.360 nan 0.000 0.498 219 c N 0.069 118.668 118.600 -0.002 0.000 2.608 219 c HA 0.651 5.238 4.570 0.028 0.000 0.325 219 c C 0.349 174.432 174.090 -0.011 0.000 1.147 219 c CA 0.148 56.471 56.329 -0.011 0.000 1.359 219 c CB 0.865 43.369 42.510 -0.009 0.000 1.912 219 c HN 1.164 nan 8.230 nan 0.000 0.466 220 A N 2.175 124.986 122.820 -0.015 0.000 2.832 220 A HA -0.196 4.141 4.320 0.028 0.000 0.280 220 A C 0.189 177.762 177.584 -0.018 0.000 1.464 220 A CA 1.111 53.139 52.037 -0.014 0.000 0.804 220 A CB -1.519 17.475 19.000 -0.010 0.000 1.020 220 A HN 0.819 nan 8.150 nan 0.000 0.563 221 K N 0.492 120.879 120.400 -0.022 0.000 2.205 221 K HA 0.385 4.722 4.320 0.028 0.000 0.279 221 K C -2.369 174.204 176.600 -0.044 0.000 1.027 221 K CA -1.677 54.592 56.287 -0.030 0.000 0.932 221 K CB 0.987 33.468 32.500 -0.032 0.000 1.032 221 K HN 0.354 nan 8.250 nan 0.000 0.466 222 P HA -0.034 nan 4.420 nan 0.000 0.268 222 P C -0.455 176.799 177.300 -0.077 0.000 1.205 222 P CA 0.180 63.250 63.100 -0.050 0.000 0.771 222 P CB 0.449 32.125 31.700 -0.040 0.000 0.858 223 N N -0.079 118.571 118.700 -0.083 0.000 2.936 223 N HA -0.135 4.622 4.740 0.028 0.000 0.236 223 N C -0.410 174.975 175.510 -0.208 0.000 0.930 223 N CA 1.199 54.176 53.050 -0.120 0.000 0.966 223 N CB -0.958 37.459 38.487 -0.117 0.000 1.090 223 N HN 0.563 nan 8.380 nan 0.000 0.592 224 K N 0.490 120.780 120.400 -0.184 0.000 2.679 224 K HA 0.336 4.672 4.320 0.028 0.000 0.188 224 K C -2.351 174.231 176.600 -0.029 0.000 1.055 224 K CA -1.212 54.920 56.287 -0.259 0.000 1.006 224 K CB 1.942 34.308 32.500 -0.225 0.000 1.317 224 K HN 0.157 nan 8.250 nan 0.000 0.584 225 P HA 0.033 nan 4.420 nan 0.000 0.272 225 P C 0.429 177.745 177.300 0.026 0.000 1.240 225 P CA -0.167 62.962 63.100 0.048 0.000 0.791 225 P CB 0.790 32.518 31.700 0.047 0.000 0.978 226 G N -0.006 108.781 108.800 -0.022 0.000 2.441 226 G HA2 0.375 4.351 3.960 0.028 0.000 0.243 226 G HA3 0.375 4.351 3.960 0.028 0.000 0.243 226 G C -0.444 174.269 174.900 -0.311 0.000 1.281 226 G CA -0.357 44.626 45.100 -0.196 0.000 0.854 226 G HN 0.343 nan 8.290 nan 0.000 0.560 227 V N 2.235 121.703 119.914 -0.744 0.000 2.483 227 V HA 0.486 4.623 4.120 0.028 0.000 0.295 227 V C -0.838 174.860 176.094 -0.660 0.000 1.035 227 V CA -0.599 61.236 62.300 -0.774 0.000 0.896 227 V CB 0.958 31.817 31.823 -1.606 0.000 0.986 227 V HN 0.630 nan 8.190 nan 0.000 0.447 228 Y N 0.614 120.763 120.300 -0.251 0.000 2.536 228 Y HA 0.493 5.061 4.550 0.029 0.000 0.347 228 Y C 0.698 176.557 175.900 -0.068 0.000 1.000 228 Y CA -0.935 57.090 58.100 -0.125 0.000 1.051 228 Y CB 1.867 40.252 38.460 -0.125 0.000 1.259 228 Y HN 0.511 nan 8.280 nan 0.000 0.468 229 T N 2.919 117.549 114.554 0.126 0.000 2.814 229 T HA 0.161 4.528 4.350 0.028 0.000 0.297 229 T C 0.148 174.877 174.700 0.048 0.000 0.956 229 T CA -0.489 61.650 62.100 0.065 0.000 1.123 229 T CB 0.040 68.938 68.868 0.049 0.000 0.902 229 T HN 0.384 nan 8.240 nan 0.000 0.528 230 R N 3.790 124.298 120.500 0.013 0.000 2.291 230 R HA 0.182 4.539 4.340 0.028 0.000 0.333 230 R C 1.002 177.322 176.300 0.033 0.000 1.082 230 R CA -0.267 55.841 56.100 0.013 0.000 0.948 230 R CB 0.045 30.351 30.300 0.011 0.000 1.009 230 R HN 0.515 nan 8.270 nan 0.000 0.460 231 V N 3.400 123.341 119.914 0.044 0.000 2.332 231 V HA -0.289 3.847 4.120 0.028 0.000 0.248 231 V C 2.404 178.567 176.094 0.115 0.000 1.055 231 V CA 2.449 64.797 62.300 0.081 0.000 1.038 231 V CB -0.624 31.241 31.823 0.070 0.000 0.651 231 V HN 0.959 nan 8.190 nan 0.000 0.450 232 T N -0.843 113.796 114.554 0.142 0.000 2.759 232 T HA -0.164 4.203 4.350 0.028 0.000 0.269 232 T C 1.846 176.611 174.700 0.109 0.000 1.042 232 T CA 1.485 63.671 62.100 0.143 0.000 1.140 232 T CB -0.496 68.475 68.868 0.172 0.000 0.864 232 T HN 0.488 nan 8.240 nan 0.000 0.455 233 A N 0.911 123.781 122.820 0.084 0.000 2.066 233 A HA 0.384 4.720 4.320 0.028 0.000 0.218 233 A C 2.038 179.674 177.584 0.087 0.000 1.157 233 A CA 0.693 52.766 52.037 0.059 0.000 0.670 233 A CB -0.468 18.533 19.000 0.002 0.000 0.804 233 A HN 0.585 nan 8.150 nan 0.000 0.453 234 L N -1.681 119.611 121.223 0.115 0.000 2.959 234 L HA 0.228 4.585 4.340 0.028 0.000 0.259 234 L C 1.867 178.898 176.870 0.268 0.000 1.185 234 L CA -0.258 54.703 54.840 0.201 0.000 0.998 234 L CB 0.241 42.386 42.059 0.143 0.000 1.337 234 L HN 0.215 nan 8.230 nan 0.000 0.555 235 R N 1.151 121.763 120.500 0.187 0.000 2.083 235 R HA -0.169 4.188 4.340 0.028 0.000 0.237 235 R C 1.561 177.948 176.300 0.144 0.000 1.137 235 R CA 1.967 58.160 56.100 0.154 0.000 0.951 235 R CB -0.224 30.146 30.300 0.117 0.000 0.851 235 R HN 0.222 nan 8.270 nan 0.000 0.434 236 D N -1.202 119.290 120.400 0.154 0.000 2.178 236 D HA -0.169 4.487 4.640 0.028 0.000 0.202 236 D C 1.533 177.916 176.300 0.138 0.000 0.974 236 D CA 1.010 55.081 54.000 0.118 0.000 0.841 236 D CB -0.416 40.453 40.800 0.114 0.000 0.953 236 D HN 0.356 nan 8.370 nan 0.000 0.478 237 W N 1.745 123.081 121.300 0.060 0.000 2.358 237 W HA -0.092 4.583 4.660 0.025 0.000 0.303 237 W C 2.039 178.556 176.519 -0.004 0.000 1.208 237 W CA 0.986 58.364 57.345 0.056 0.000 1.274 237 W CB -0.359 29.202 29.460 0.169 0.000 1.138 237 W HN -0.154 nan 8.180 nan 0.000 0.515 238 I N 0.032 120.653 120.570 0.086 0.000 2.163 238 I HA -0.372 3.815 4.170 0.028 0.000 0.243 238 I C 2.304 178.230 176.117 -0.319 0.000 1.085 238 I CA 1.938 63.137 61.300 -0.169 0.000 1.347 238 I CB -1.054 36.955 38.000 0.015 0.000 1.044 238 I HN -0.082 nan 8.210 nan 0.000 0.408 239 T N 0.126 114.573 114.554 -0.178 0.000 2.746 239 T HA -0.178 4.189 4.350 0.028 0.000 0.267 239 T C 2.053 176.610 174.700 -0.238 0.000 1.039 239 T CA 1.770 63.762 62.100 -0.181 0.000 1.142 239 T CB -0.391 68.426 68.868 -0.084 0.000 0.866 239 T HN 0.551 nan 8.240 nan 0.000 0.444 240 S N 1.238 116.786 115.700 -0.255 0.000 2.419 240 S HA -0.080 4.407 4.470 0.028 0.000 0.233 240 S C 1.843 176.225 174.600 -0.365 0.000 1.016 240 S CA 0.723 58.764 58.200 -0.265 0.000 0.974 240 S CB -0.180 62.880 63.200 -0.232 0.000 0.786 240 S HN 0.278 nan 8.310 nan 0.000 0.492 241 K N 0.725 120.792 120.400 -0.555 0.000 2.308 241 K HA 0.164 4.500 4.320 0.028 0.000 0.197 241 K C 2.050 178.320 176.600 -0.549 0.000 1.049 241 K CA 1.355 57.298 56.287 -0.574 0.000 0.991 241 K CB -0.061 31.927 32.500 -0.854 0.000 0.836 241 K HN 0.738 nan 8.250 nan 0.000 0.500 242 T N -4.446 109.738 114.554 -0.616 0.000 2.954 242 T HA 0.243 4.610 4.350 0.028 0.000 0.252 242 T C 1.364 175.842 174.700 -0.370 0.000 0.983 242 T CA 0.772 62.439 62.100 -0.721 0.000 0.941 242 T CB 0.727 68.857 68.868 -1.230 0.000 1.141 242 T HN 0.200 nan 8.240 nan 0.000 0.500 243 G N 1.597 110.233 108.800 -0.274 0.000 2.176 243 G HA2 -0.183 3.794 3.960 0.028 0.000 0.253 243 G HA3 -0.183 3.794 3.960 0.028 0.000 0.253 243 G C 0.076 174.898 174.900 -0.131 0.000 0.979 243 G CA 0.209 45.216 45.100 -0.154 0.000 0.641 243 G HN 0.661 nan 8.290 nan 0.000 0.530 244 I N 0.000 120.459 120.570 -0.184 0.000 2.984 244 I HA 0.000 4.187 4.170 0.028 0.000 0.288 244 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 244 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494