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 1iwm_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKSPDSPQWR QHQQDVRNLN QYQTRGAFAY ISDQQKVYAR FFWQQTGQDR DATA SEQUENCE YRLLLTNPLG STELELNAQP GNVQLVDNKG QRYTADDAEE MIGKLTGMPI DATA SEQUENCE PLNSLRQWIL GLPGDATDYK LDDQYRLSEI TYSQNGKNWK VVYGGYDTKT DATA SEQUENCE QPAMPANMEL TDGGQRIKLK MDNWIVK 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.751 174.900 -0.249 0.000 0.946 10 G CA 0.000 44.984 45.100 -0.194 0.000 0.502 11 K N 1.096 121.269 120.400 -0.378 0.000 2.489 11 K HA 0.295 4.616 4.320 0.002 0.000 0.278 11 K C 0.595 176.986 176.600 -0.347 0.000 1.000 11 K CA 0.033 56.003 56.287 -0.528 0.000 1.012 11 K CB 1.175 32.920 32.500 -1.258 0.000 0.903 11 K HN 0.489 nan 8.250 nan 0.000 0.485 12 S N 3.161 118.753 115.700 -0.180 0.000 2.549 12 S HA 0.123 4.595 4.470 0.002 0.000 0.279 12 S C -1.599 173.005 174.600 0.006 0.000 1.321 12 S CA -1.206 56.945 58.200 -0.082 0.000 1.054 12 S CB 0.594 63.789 63.200 -0.008 0.000 0.899 12 S HN 0.250 nan 8.310 nan 0.000 0.497 13 P HA 0.007 nan 4.420 nan 0.000 0.223 13 P C -0.138 177.353 177.300 0.319 0.000 1.151 13 P CA 0.688 63.800 63.100 0.022 0.000 0.787 13 P CB 0.070 31.697 31.700 -0.121 0.000 0.788 14 D N 0.409 120.918 120.400 0.180 0.000 2.631 14 D HA 0.151 4.793 4.640 0.002 0.000 0.227 14 D C -0.572 175.833 176.300 0.176 0.000 1.146 14 D CA -0.148 53.955 54.000 0.171 0.000 1.009 14 D CB -0.631 40.227 40.800 0.097 0.000 1.057 14 D HN 0.022 nan 8.370 nan 0.000 0.509 15 S N 1.500 117.340 115.700 0.234 0.000 2.550 15 S HA 0.508 4.980 4.470 0.002 0.000 0.270 15 S C -2.262 172.402 174.600 0.106 0.000 1.145 15 S CA -1.027 57.284 58.200 0.184 0.000 0.852 15 S CB 2.336 65.737 63.200 0.335 0.000 1.119 15 S HN -0.024 nan 8.310 nan 0.000 0.465 16 P HA -0.115 nan 4.420 nan 0.000 0.218 16 P C 1.034 178.283 177.300 -0.085 0.000 1.149 16 P CA 1.261 64.339 63.100 -0.037 0.000 0.817 16 P CB 0.083 31.750 31.700 -0.054 0.000 0.785 17 Q N -0.970 118.699 119.800 -0.217 0.000 2.084 17 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 17 Q C 2.195 178.191 176.000 -0.005 0.000 0.978 17 Q CA 1.686 57.310 55.803 -0.298 0.000 0.844 17 Q CB -0.948 27.219 28.738 -0.953 0.000 0.898 17 Q HN 0.430 nan 8.270 nan 0.000 0.426 18 W N 1.163 122.457 121.300 -0.011 0.000 2.418 18 W HA -0.127 4.534 4.660 0.002 0.000 0.292 18 W C 1.486 178.068 176.519 0.105 0.000 1.213 18 W CA 0.907 58.334 57.345 0.137 0.000 1.283 18 W CB 0.035 29.627 29.460 0.220 0.000 1.119 18 W HN 0.084 nan 8.180 nan 0.000 0.542 19 R N 0.167 120.592 120.500 -0.125 0.000 2.096 19 R HA -0.229 4.113 4.340 0.002 0.000 0.235 19 R C 2.229 178.382 176.300 -0.246 0.000 1.127 19 R CA 1.934 57.883 56.100 -0.252 0.000 0.968 19 R CB -0.618 29.634 30.300 -0.080 0.000 0.861 19 R HN 0.149 nan 8.270 nan 0.000 0.440 20 Q N -0.004 119.709 119.800 -0.145 0.000 2.079 20 Q HA -0.199 4.142 4.340 0.002 0.000 0.200 20 Q C 1.822 177.743 176.000 -0.131 0.000 0.974 20 Q CA 1.826 57.560 55.803 -0.116 0.000 0.840 20 Q CB -0.249 28.444 28.738 -0.074 0.000 0.898 20 Q HN 0.410 nan 8.270 nan 0.000 0.430 21 H N -0.291 118.641 119.070 -0.229 0.000 2.321 21 H HA -0.045 4.512 4.556 0.002 0.000 0.300 21 H C 1.860 176.975 175.328 -0.356 0.000 1.087 21 H CA 2.207 58.120 56.048 -0.226 0.000 1.319 21 H CB 0.106 29.797 29.762 -0.119 0.000 1.379 21 H HN 0.366 nan 8.280 nan 0.000 0.501 22 Q N -0.171 119.243 119.800 -0.644 0.000 2.061 22 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 22 Q C 2.452 178.231 176.000 -0.369 0.000 0.984 22 Q CA 1.798 57.217 55.803 -0.641 0.000 0.846 22 Q CB -0.117 28.178 28.738 -0.737 0.000 0.902 22 Q HN 0.630 nan 8.270 nan 0.000 0.421 23 Q N 0.580 120.206 119.800 -0.290 0.000 2.050 23 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 23 Q C 1.298 177.201 176.000 -0.162 0.000 0.980 23 Q CA 1.649 57.343 55.803 -0.182 0.000 0.840 23 Q CB 0.099 28.753 28.738 -0.141 0.000 0.898 23 Q HN 0.335 nan 8.270 nan 0.000 0.424 24 D N -0.334 119.954 120.400 -0.186 0.000 2.149 24 D HA -0.141 4.500 4.640 0.002 0.000 0.198 24 D C 1.962 178.166 176.300 -0.160 0.000 0.990 24 D CA 1.217 55.124 54.000 -0.155 0.000 0.839 24 D CB -0.063 40.652 40.800 -0.143 0.000 0.948 24 D HN 0.172 nan 8.370 nan 0.000 0.460 25 V N 0.837 120.607 119.914 -0.240 0.000 2.379 25 V HA -0.164 3.957 4.120 0.002 0.000 0.245 25 V C 2.348 178.452 176.094 0.017 0.000 1.044 25 V CA 1.405 63.626 62.300 -0.130 0.000 1.036 25 V CB -0.350 31.329 31.823 -0.239 0.000 0.664 25 V HN 0.104 nan 8.190 nan 0.000 0.453 26 R N 0.265 120.737 120.500 -0.048 0.000 2.189 26 R HA -0.024 4.318 4.340 0.002 0.000 0.218 26 R C 1.935 178.236 176.300 0.001 0.000 1.074 26 R CA 0.831 56.936 56.100 0.009 0.000 0.991 26 R CB -0.279 29.998 30.300 -0.038 0.000 0.883 26 R HN 0.471 nan 8.270 nan 0.000 0.457 27 N N 0.504 119.179 118.700 -0.042 0.000 2.459 27 N HA -0.011 4.730 4.740 0.002 0.000 0.181 27 N C 0.302 175.771 175.510 -0.069 0.000 1.046 27 N CA 0.623 53.642 53.050 -0.051 0.000 0.904 27 N CB 0.086 38.535 38.487 -0.063 0.000 0.964 27 N HN 0.123 nan 8.380 nan 0.000 0.444 28 L N 0.686 121.855 121.223 -0.090 0.000 2.436 28 L HA 0.141 4.482 4.340 0.002 0.000 0.265 28 L C 1.145 177.852 176.870 -0.271 0.000 1.168 28 L CA -0.089 54.611 54.840 -0.234 0.000 0.815 28 L CB 0.504 42.320 42.059 -0.406 0.000 1.109 28 L HN 0.049 nan 8.230 nan 0.000 0.462 29 N N 0.301 118.812 118.700 -0.315 0.000 2.257 29 N HA 0.104 4.846 4.740 0.002 0.000 0.200 29 N C -0.452 174.923 175.510 -0.224 0.000 1.163 29 N CA 0.163 53.099 53.050 -0.189 0.000 0.891 29 N CB 1.088 39.520 38.487 -0.090 0.000 1.067 29 N HN 0.610 nan 8.380 nan 0.000 0.497 30 Q N -0.045 119.514 119.800 -0.400 0.000 2.331 30 Q HA 0.478 4.819 4.340 0.002 0.000 0.272 30 Q C -1.669 174.138 176.000 -0.322 0.000 1.062 30 Q CA -0.584 55.092 55.803 -0.211 0.000 0.806 30 Q CB 2.324 31.022 28.738 -0.067 0.000 1.312 30 Q HN 0.071 nan 8.270 nan 0.000 0.431 31 Y N 0.106 120.511 120.300 0.175 0.000 2.492 31 Y HA 0.539 5.090 4.550 0.002 0.000 0.346 31 Y C -0.662 175.403 175.900 0.275 0.000 0.997 31 Y CA -0.804 57.477 58.100 0.301 0.000 1.025 31 Y CB 2.243 40.950 38.460 0.413 0.000 1.263 31 Y HN 0.472 nan 8.280 nan 0.000 0.454 32 Q N 1.510 121.566 119.800 0.428 0.000 2.284 32 Q HA 0.634 4.975 4.340 0.002 0.000 0.269 32 Q C -1.583 174.342 176.000 -0.126 0.000 1.026 32 Q CA -0.426 55.428 55.803 0.085 0.000 0.831 32 Q CB 2.744 31.518 28.738 0.060 0.000 1.322 32 Q HN 0.868 nan 8.270 nan 0.000 0.419 33 T N 2.008 116.279 114.554 -0.472 0.000 2.841 33 T HA 0.807 5.158 4.350 0.002 0.000 0.296 33 T C -1.896 172.471 174.700 -0.556 0.000 1.166 33 T CA -0.557 61.070 62.100 -0.790 0.000 1.007 33 T CB 1.328 69.084 68.868 -1.853 0.000 1.253 33 T HN 0.732 nan 8.240 nan 0.000 0.511 34 R N 0.758 120.905 120.500 -0.588 0.000 2.692 34 R HA 0.786 5.127 4.340 0.002 0.000 0.269 34 R C -0.411 175.427 176.300 -0.771 0.000 1.030 34 R CA -0.811 54.885 56.100 -0.674 0.000 0.882 34 R CB 1.204 31.400 30.300 -0.173 0.000 1.250 34 R HN 1.046 nan 8.270 nan 0.000 0.465 35 G N 0.103 108.335 108.800 -0.947 0.000 2.441 35 G HA2 0.463 4.425 3.960 0.002 0.000 0.225 35 G HA3 0.463 4.425 3.960 0.002 0.000 0.225 35 G C -1.816 173.057 174.900 -0.045 0.000 1.200 35 G CA -0.285 44.588 45.100 -0.378 0.000 0.947 35 G HN 0.763 nan 8.290 nan 0.000 0.484 36 A N -0.411 122.566 122.820 0.262 0.000 2.292 36 A HA 0.787 5.108 4.320 0.002 0.000 0.319 36 A C -1.159 176.752 177.584 0.544 0.000 1.206 36 A CA -0.413 51.841 52.037 0.362 0.000 0.835 36 A CB 0.750 19.879 19.000 0.215 0.000 1.164 36 A HN 1.646 nan 8.150 nan 0.000 0.505 37 F N 2.386 122.548 119.950 0.354 0.000 2.508 37 F HA 0.723 5.251 4.527 0.002 0.000 0.325 37 F C -0.070 175.795 175.800 0.108 0.000 1.090 37 F CA -0.393 57.702 58.000 0.159 0.000 0.945 37 F CB 1.835 40.918 39.000 0.137 0.000 1.156 37 F HN 0.757 nan 8.300 nan 0.000 0.463 38 A N 5.324 127.588 122.820 -0.926 0.000 2.429 38 A HA 0.517 4.838 4.320 0.002 0.000 0.289 38 A C -2.475 174.547 177.584 -0.936 0.000 1.043 38 A CA -0.441 51.163 52.037 -0.722 0.000 0.722 38 A CB 0.430 19.272 19.000 -0.263 0.000 1.243 38 A HN 0.839 nan 8.150 nan 0.000 0.415 39 Y N 4.303 124.132 120.300 -0.785 0.000 2.335 39 Y HA 0.706 5.257 4.550 0.002 0.000 0.338 39 Y C -1.027 174.692 175.900 -0.301 0.000 0.977 39 Y CA -1.205 56.642 58.100 -0.422 0.000 1.114 39 Y CB 0.993 39.408 38.460 -0.075 0.000 1.182 39 Y HN 0.503 nan 8.280 nan 0.000 0.463 40 I N 6.389 126.419 120.570 -0.900 0.000 2.478 40 I HA 0.423 4.594 4.170 0.002 0.000 0.287 40 I C -0.560 175.188 176.117 -0.615 0.000 1.042 40 I CA -0.323 60.632 61.300 -0.576 0.000 1.067 40 I CB 1.275 39.087 38.000 -0.314 0.000 1.233 40 I HN 0.735 nan 8.210 nan 0.000 0.431 41 S N 3.599 119.092 115.700 -0.344 0.000 2.671 41 S HA 0.479 4.951 4.470 0.002 0.000 0.277 41 S C 0.006 174.579 174.600 -0.045 0.000 1.165 41 S CA -0.633 57.466 58.200 -0.167 0.000 0.822 41 S CB 2.355 65.545 63.200 -0.018 0.000 1.150 41 S HN 0.469 nan 8.310 nan 0.000 0.479 42 D N 0.682 121.074 120.400 -0.013 0.000 2.312 42 D HA 0.017 4.659 4.640 0.002 0.000 0.211 42 D C 1.648 177.966 176.300 0.030 0.000 0.964 42 D CA 1.124 55.126 54.000 0.004 0.000 0.877 42 D CB -0.032 40.768 40.800 0.000 0.000 0.924 42 D HN 0.633 nan 8.370 nan 0.000 0.515 43 Q N -0.065 119.769 119.800 0.057 0.000 2.163 43 Q HA 0.014 4.355 4.340 0.002 0.000 0.198 43 Q C 0.778 176.831 176.000 0.088 0.000 0.954 43 Q CA 0.593 56.439 55.803 0.072 0.000 0.851 43 Q CB 0.237 29.027 28.738 0.086 0.000 0.928 43 Q HN 0.347 nan 8.270 nan 0.000 0.459 44 Q N -0.815 119.061 119.800 0.126 0.000 2.522 44 Q HA 0.456 4.798 4.340 0.002 0.000 0.285 44 Q C -1.538 174.541 176.000 0.131 0.000 0.982 44 Q CA -1.137 54.746 55.803 0.134 0.000 0.805 44 Q CB 1.282 30.110 28.738 0.151 0.000 1.457 44 Q HN -0.286 nan 8.270 nan 0.000 0.394 45 K N 1.440 121.896 120.400 0.093 0.000 2.502 45 K HA 0.527 4.849 4.320 0.002 0.000 0.254 45 K C -1.364 175.206 176.600 -0.051 0.000 0.947 45 K CA -0.675 55.602 56.287 -0.016 0.000 0.834 45 K CB 2.194 34.735 32.500 0.068 0.000 1.112 45 K HN 0.529 nan 8.250 nan 0.000 0.427 46 V N 4.256 124.091 119.914 -0.131 0.000 2.409 46 V HA 0.410 4.531 4.120 0.002 0.000 0.291 46 V C -1.081 174.887 176.094 -0.210 0.000 1.020 46 V CA -0.855 61.438 62.300 -0.012 0.000 0.848 46 V CB 0.666 32.627 31.823 0.230 0.000 0.990 46 V HN 0.538 nan 8.190 nan 0.000 0.430 47 Y N 3.030 123.463 120.300 0.221 0.000 2.341 47 Y HA 0.839 5.391 4.550 0.002 0.000 0.338 47 Y C 0.333 176.380 175.900 0.246 0.000 0.965 47 Y CA -0.401 57.825 58.100 0.210 0.000 1.108 47 Y CB 2.197 40.730 38.460 0.121 0.000 1.180 47 Y HN 0.807 nan 8.280 nan 0.000 0.458 48 A N 2.557 125.646 122.820 0.448 0.000 2.566 48 A HA 0.738 5.059 4.320 0.002 0.000 0.290 48 A C -1.475 176.317 177.584 0.347 0.000 1.071 48 A CA -1.180 51.054 52.037 0.329 0.000 0.658 48 A CB 1.450 20.593 19.000 0.238 0.000 1.285 48 A HN 0.541 nan 8.150 nan 0.000 0.427 49 R N 0.157 120.798 120.500 0.235 0.000 2.410 49 R HA 0.602 4.943 4.340 0.002 0.000 0.288 49 R C -0.971 175.480 176.300 0.251 0.000 1.051 49 R CA -0.073 56.149 56.100 0.204 0.000 1.021 49 R CB 0.358 30.713 30.300 0.092 0.000 1.032 49 R HN 0.719 nan 8.270 nan 0.000 0.481 50 F N 0.588 120.619 119.950 0.135 0.000 2.579 50 F HA 0.703 5.232 4.527 0.002 0.000 0.324 50 F C -1.311 174.607 175.800 0.196 0.000 1.058 50 F CA -1.560 56.512 58.000 0.120 0.000 0.944 50 F CB 1.348 40.409 39.000 0.102 0.000 1.245 50 F HN 0.304 nan 8.300 nan 0.000 0.477 51 F N 4.765 124.769 119.950 0.090 0.000 2.536 51 F HA 0.416 4.945 4.527 0.002 0.000 0.322 51 F C -2.043 173.897 175.800 0.234 0.000 1.144 51 F CA -1.408 56.587 58.000 -0.008 0.000 0.924 51 F CB 1.444 40.425 39.000 -0.032 0.000 1.181 51 F HN 0.785 nan 8.300 nan 0.000 0.438 52 W N 9.014 130.011 121.300 -0.505 0.000 2.475 52 W HA 0.461 5.123 4.660 0.002 0.000 0.320 52 W C -1.828 174.359 176.519 -0.555 0.000 1.022 52 W CA -0.599 56.554 57.345 -0.321 0.000 1.240 52 W CB 1.805 31.230 29.460 -0.057 0.000 1.328 52 W HN 0.678 nan 8.180 nan 0.000 0.439 53 Q N 4.861 124.304 119.800 -0.595 0.000 2.325 53 Q HA 0.292 4.633 4.340 0.002 0.000 0.270 53 Q C -1.366 174.503 176.000 -0.218 0.000 1.020 53 Q CA -0.306 55.287 55.803 -0.350 0.000 0.785 53 Q CB 2.382 30.952 28.738 -0.280 0.000 1.259 53 Q HN 0.632 nan 8.270 nan 0.000 0.452 54 Q N 1.959 121.802 119.800 0.071 0.000 2.347 54 Q HA 0.503 4.844 4.340 0.002 0.000 0.271 54 Q C -1.546 174.620 176.000 0.277 0.000 1.064 54 Q CA -0.532 55.385 55.803 0.190 0.000 0.800 54 Q CB 2.411 31.377 28.738 0.380 0.000 1.304 54 Q HN 0.592 nan 8.270 nan 0.000 0.438 55 T N 2.453 117.123 114.554 0.193 0.000 2.791 55 T HA 0.655 5.007 4.350 0.002 0.000 0.288 55 T C -0.052 174.758 174.700 0.183 0.000 0.999 55 T CA 0.307 62.500 62.100 0.155 0.000 0.952 55 T CB 1.115 70.024 68.868 0.068 0.000 0.938 55 T HN 1.013 nan 8.240 nan 0.000 0.444 56 G N 3.177 112.111 108.800 0.224 0.000 2.645 56 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 56 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 56 G C 0.488 175.543 174.900 0.257 0.000 1.322 56 G CA -0.211 45.014 45.100 0.209 0.000 0.898 56 G HN 0.546 nan 8.290 nan 0.000 0.573 57 Q N 0.148 120.045 119.800 0.161 0.000 2.402 57 Q HA 0.110 4.451 4.340 0.002 0.000 0.206 57 Q C 1.129 177.198 176.000 0.114 0.000 0.919 57 Q CA 1.572 57.443 55.803 0.114 0.000 0.923 57 Q CB 0.403 29.183 28.738 0.071 0.000 1.048 57 Q HN 0.710 nan 8.270 nan 0.000 0.515 58 D N 0.012 120.484 120.400 0.121 0.000 2.503 58 D HA 0.150 4.792 4.640 0.002 0.000 0.218 58 D C -0.048 176.321 176.300 0.115 0.000 1.183 58 D CA -0.015 54.060 54.000 0.125 0.000 0.827 58 D CB 1.060 41.900 40.800 0.066 0.000 1.034 58 D HN 0.003 nan 8.370 nan 0.000 0.510 59 R N 0.770 121.342 120.500 0.120 0.000 2.513 59 R HA 0.495 4.836 4.340 0.002 0.000 0.301 59 R C -1.177 175.143 176.300 0.034 0.000 0.968 59 R CA -0.751 55.341 56.100 -0.014 0.000 0.872 59 R CB 1.691 31.976 30.300 -0.024 0.000 1.177 59 R HN -0.010 nan 8.270 nan 0.000 0.444 60 Y N -1.123 119.056 120.300 -0.203 0.000 2.656 60 Y HA 0.569 5.120 4.550 0.002 0.000 0.334 60 Y C -1.445 174.175 175.900 -0.467 0.000 1.179 60 Y CA -1.413 56.438 58.100 -0.415 0.000 1.050 60 Y CB 1.589 39.646 38.460 -0.671 0.000 1.308 60 Y HN 0.433 nan 8.280 nan 0.000 0.456 61 R N 2.315 122.564 120.500 -0.419 0.000 2.532 61 R HA 0.710 5.052 4.340 0.002 0.000 0.297 61 R C -2.422 173.656 176.300 -0.370 0.000 0.984 61 R CA -0.914 54.993 56.100 -0.322 0.000 0.884 61 R CB 1.921 32.118 30.300 -0.170 0.000 1.182 61 R HN 0.902 nan 8.270 nan 0.000 0.442 62 L N 5.247 126.353 121.223 -0.195 0.000 2.333 62 L HA 0.568 4.910 4.340 0.002 0.000 0.280 62 L C -1.933 174.961 176.870 0.041 0.000 1.004 62 L CA -0.706 54.114 54.840 -0.032 0.000 0.820 62 L CB 1.681 43.770 42.059 0.051 0.000 1.247 62 L HN 0.672 nan 8.230 nan 0.000 0.416 63 L N 5.896 127.203 121.223 0.141 0.000 2.376 63 L HA 0.623 4.965 4.340 0.002 0.000 0.275 63 L C -1.716 175.226 176.870 0.120 0.000 0.987 63 L CA -0.241 54.673 54.840 0.124 0.000 0.828 63 L CB 1.710 43.882 42.059 0.188 0.000 1.249 63 L HN 0.584 nan 8.230 nan 0.000 0.409 64 L N 4.626 125.864 121.223 0.025 0.000 2.313 64 L HA 0.667 5.008 4.340 0.002 0.000 0.283 64 L C -0.191 176.698 176.870 0.031 0.000 1.013 64 L CA -0.551 54.289 54.840 -0.000 0.000 0.816 64 L CB 1.881 43.850 42.059 -0.150 0.000 1.236 64 L HN 0.708 nan 8.230 nan 0.000 0.419 65 T N -1.362 113.229 114.554 0.062 0.000 2.856 65 T HA 0.444 4.795 4.350 0.002 0.000 0.283 65 T C -0.132 174.609 174.700 0.068 0.000 1.008 65 T CA -1.014 61.114 62.100 0.048 0.000 0.997 65 T CB 1.743 70.627 68.868 0.028 0.000 0.992 65 T HN 0.308 nan 8.240 nan 0.000 0.454 66 N N 2.823 121.557 118.700 0.057 0.000 2.444 66 N HA 0.217 4.958 4.740 0.002 0.000 0.255 66 N C -1.625 173.921 175.510 0.061 0.000 1.255 66 N CA -1.697 51.395 53.050 0.070 0.000 0.933 66 N CB 0.944 39.466 38.487 0.058 0.000 1.143 66 N HN 0.404 nan 8.380 nan 0.000 0.453 67 P HA -0.167 nan 4.420 nan 0.000 0.218 67 P C 1.112 178.432 177.300 0.034 0.000 1.152 67 P CA 1.362 64.494 63.100 0.053 0.000 0.857 67 P CB 0.144 31.876 31.700 0.053 0.000 0.787 68 L N -4.819 116.423 121.223 0.031 0.000 2.552 68 L HA 0.401 4.742 4.340 0.002 0.000 0.227 68 L C 1.687 178.564 176.870 0.013 0.000 1.146 68 L CA 1.225 56.078 54.840 0.020 0.000 0.858 68 L CB -1.449 40.622 42.059 0.021 0.000 0.969 68 L HN 0.146 nan 8.230 nan 0.000 0.451 69 G N -1.042 107.767 108.800 0.014 0.000 2.253 69 G HA2 -0.248 3.713 3.960 0.002 0.000 0.209 69 G HA3 -0.248 3.713 3.960 0.002 0.000 0.209 69 G C 0.407 175.308 174.900 0.001 0.000 0.997 69 G CA 0.094 45.195 45.100 0.003 0.000 0.640 69 G HN 0.719 nan 8.290 nan 0.000 0.496 70 S N 0.352 116.058 115.700 0.010 0.000 2.603 70 S HA 0.602 5.074 4.470 0.002 0.000 0.268 70 S C 0.237 174.844 174.600 0.012 0.000 1.317 70 S CA 0.559 58.764 58.200 0.009 0.000 1.012 70 S CB 1.563 64.771 63.200 0.013 0.000 0.926 70 S HN 0.541 nan 8.310 nan 0.000 0.539 71 T N 1.895 116.453 114.554 0.007 0.000 2.794 71 T HA 0.214 4.565 4.350 0.002 0.000 0.296 71 T C 0.878 175.586 174.700 0.012 0.000 0.949 71 T CA -0.140 61.965 62.100 0.008 0.000 1.101 71 T CB 1.029 69.898 68.868 0.002 0.000 0.905 71 T HN 0.859 nan 8.240 nan 0.000 0.516 72 E N 2.441 122.648 120.200 0.012 0.000 2.307 72 E HA 0.275 4.626 4.350 0.002 0.000 0.195 72 E C -0.171 176.424 176.600 -0.009 0.000 0.975 72 E CA 0.188 56.594 56.400 0.011 0.000 0.878 72 E CB 0.254 29.967 29.700 0.022 0.000 0.845 72 E HN 0.463 nan 8.360 nan 0.000 0.488 73 L N -0.147 121.063 121.223 -0.021 0.000 2.592 73 L HA 0.473 4.814 4.340 0.002 0.000 0.258 73 L C -2.105 174.751 176.870 -0.022 0.000 0.926 73 L CA -0.318 54.502 54.840 -0.033 0.000 0.885 73 L CB 2.166 44.178 42.059 -0.079 0.000 1.380 73 L HN -0.221 nan 8.230 nan 0.000 0.415 74 E N 4.437 124.628 120.200 -0.014 0.000 2.265 74 E HA 0.453 4.804 4.350 0.002 0.000 0.262 74 E C -2.027 174.558 176.600 -0.024 0.000 0.889 74 E CA -0.330 56.063 56.400 -0.011 0.000 0.789 74 E CB 2.012 31.709 29.700 -0.005 0.000 1.221 74 E HN 0.744 nan 8.360 nan 0.000 0.414 75 L N 4.265 125.463 121.223 -0.041 0.000 2.381 75 L HA 0.524 4.865 4.340 0.002 0.000 0.274 75 L C -1.367 175.421 176.870 -0.136 0.000 0.988 75 L CA -0.510 54.288 54.840 -0.069 0.000 0.824 75 L CB 1.309 43.342 42.059 -0.043 0.000 1.263 75 L HN 0.306 nan 8.230 nan 0.000 0.410 76 N N 3.878 122.478 118.700 -0.167 0.000 2.354 76 N HA 0.781 5.522 4.740 0.002 0.000 0.287 76 N C -1.227 174.088 175.510 -0.325 0.000 1.016 76 N CA -0.367 52.538 53.050 -0.242 0.000 0.871 76 N CB 2.204 40.597 38.487 -0.156 0.000 1.299 76 N HN 0.651 nan 8.380 nan 0.000 0.482 77 A N 1.869 124.349 122.820 -0.567 0.000 2.386 77 A HA 0.789 5.110 4.320 0.002 0.000 0.311 77 A C -1.029 176.271 177.584 -0.473 0.000 1.068 77 A CA -0.548 51.131 52.037 -0.597 0.000 0.743 77 A CB 1.226 19.634 19.000 -0.988 0.000 1.258 77 A HN 0.569 nan 8.150 nan 0.000 0.429 78 Q N 0.867 120.505 119.800 -0.271 0.000 2.416 78 Q HA 0.513 4.855 4.340 0.002 0.000 0.281 78 Q C -2.866 173.071 176.000 -0.105 0.000 1.067 78 Q CA -1.771 53.935 55.803 -0.162 0.000 0.809 78 Q CB 1.752 30.422 28.738 -0.113 0.000 1.418 78 Q HN 0.441 nan 8.270 nan 0.000 0.411 79 P HA 0.027 nan 4.420 nan 0.000 0.256 79 P C 0.426 177.708 177.300 -0.029 0.000 1.173 79 P CA 1.561 64.645 63.100 -0.027 0.000 0.768 79 P CB 0.204 31.899 31.700 -0.009 0.000 0.758 80 G N 2.469 111.255 108.800 -0.024 0.000 2.168 80 G HA2 -0.295 3.666 3.960 0.002 0.000 0.263 80 G HA3 -0.295 3.666 3.960 0.002 0.000 0.263 80 G C 0.149 175.031 174.900 -0.029 0.000 0.977 80 G CA -0.012 45.076 45.100 -0.019 0.000 0.659 80 G HN 0.698 nan 8.290 nan 0.000 0.533 81 N N -0.831 117.839 118.700 -0.049 0.000 2.549 81 N HA 0.474 5.216 4.740 0.002 0.000 0.290 81 N C -1.255 174.205 175.510 -0.083 0.000 1.122 81 N CA -0.363 52.655 53.050 -0.054 0.000 0.885 81 N CB 1.952 40.408 38.487 -0.051 0.000 1.455 81 N HN 0.075 nan 8.380 nan 0.000 0.521 82 V N 2.439 122.311 119.914 -0.070 0.000 2.638 82 V HA 0.396 4.518 4.120 0.002 0.000 0.306 82 V C -0.836 175.224 176.094 -0.057 0.000 1.052 82 V CA -0.756 61.489 62.300 -0.092 0.000 0.885 82 V CB 1.802 33.572 31.823 -0.087 0.000 0.999 82 V HN 0.604 nan 8.190 nan 0.000 0.424 83 Q N 3.563 123.322 119.800 -0.069 0.000 2.274 83 Q HA 0.838 5.180 4.340 0.002 0.000 0.260 83 Q C -0.881 175.107 176.000 -0.021 0.000 0.974 83 Q CA -0.297 55.487 55.803 -0.031 0.000 0.876 83 Q CB 2.711 31.423 28.738 -0.043 0.000 1.297 83 Q HN 0.742 nan 8.270 nan 0.000 0.446 84 L N 1.067 122.309 121.223 0.032 0.000 2.455 84 L HA 0.706 5.047 4.340 0.002 0.000 0.264 84 L C -1.616 175.311 176.870 0.095 0.000 0.968 84 L CA -1.032 53.834 54.840 0.042 0.000 0.827 84 L CB 1.913 43.992 42.059 0.033 0.000 1.317 84 L HN 0.483 nan 8.230 nan 0.000 0.407 85 V N 3.602 123.551 119.914 0.057 0.000 2.357 85 V HA 0.328 4.450 4.120 0.002 0.000 0.284 85 V C -0.418 175.713 176.094 0.062 0.000 1.018 85 V CA -0.706 61.634 62.300 0.067 0.000 0.841 85 V CB 1.451 33.288 31.823 0.023 0.000 0.991 85 V HN 0.857 nan 8.190 nan 0.000 0.437 86 D N 3.601 124.061 120.400 0.100 0.000 2.447 86 D HA 0.028 4.670 4.640 0.002 0.000 0.265 86 D C 1.146 177.467 176.300 0.036 0.000 1.250 86 D CA -0.487 53.545 54.000 0.054 0.000 1.046 86 D CB 0.276 41.112 40.800 0.059 0.000 1.095 86 D HN 0.564 nan 8.370 nan 0.000 0.555 87 N N -0.866 117.847 118.700 0.021 0.000 2.609 87 N HA -0.139 4.602 4.740 0.002 0.000 0.190 87 N C 0.689 176.216 175.510 0.029 0.000 1.157 87 N CA 0.243 53.305 53.050 0.021 0.000 0.918 87 N CB -0.032 38.465 38.487 0.018 0.000 0.978 87 N HN 0.282 nan 8.380 nan 0.000 0.448 88 K N -0.399 120.024 120.400 0.039 0.000 2.358 88 K HA 0.145 4.466 4.320 0.002 0.000 0.200 88 K C 0.685 177.307 176.600 0.036 0.000 1.030 88 K CA 0.321 56.631 56.287 0.038 0.000 1.097 88 K CB 0.778 33.306 32.500 0.047 0.000 0.862 88 K HN 0.320 nan 8.250 nan 0.000 0.534 89 G N 1.892 110.715 108.800 0.038 0.000 2.157 89 G HA2 -0.285 3.676 3.960 0.002 0.000 0.248 89 G HA3 -0.285 3.676 3.960 0.002 0.000 0.248 89 G C -0.251 174.662 174.900 0.022 0.000 0.979 89 G CA -0.135 44.979 45.100 0.025 0.000 0.650 89 G HN 0.345 nan 8.290 nan 0.000 0.529 90 Q N 0.090 119.927 119.800 0.062 0.000 2.288 90 Q HA 0.439 4.780 4.340 0.002 0.000 0.258 90 Q C 0.447 176.457 176.000 0.016 0.000 0.957 90 Q CA -0.314 55.503 55.803 0.024 0.000 0.919 90 Q CB 1.285 30.106 28.738 0.137 0.000 1.185 90 Q HN 0.449 nan 8.270 nan 0.000 0.408 91 R N 2.592 122.995 120.500 -0.163 0.000 2.368 91 R HA 0.376 4.718 4.340 0.002 0.000 0.302 91 R C -1.397 174.698 176.300 -0.341 0.000 1.002 91 R CA -0.133 55.896 56.100 -0.118 0.000 0.929 91 R CB 0.638 30.884 30.300 -0.091 0.000 1.073 91 R HN 0.539 nan 8.270 nan 0.000 0.464 92 Y N 0.547 120.831 120.300 -0.027 0.000 2.576 92 Y HA 0.395 4.947 4.550 0.002 0.000 0.346 92 Y C -0.103 175.778 175.900 -0.031 0.000 1.018 92 Y CA -0.707 57.378 58.100 -0.025 0.000 1.050 92 Y CB 2.616 41.063 38.460 -0.023 0.000 1.280 92 Y HN 0.655 nan 8.280 nan 0.000 0.474 93 T N -0.709 113.919 114.554 0.124 0.000 2.886 93 T HA 0.971 5.323 4.350 0.002 0.000 0.292 93 T C -0.757 173.975 174.700 0.053 0.000 1.012 93 T CA -0.537 61.595 62.100 0.053 0.000 0.982 93 T CB 1.694 70.568 68.868 0.010 0.000 1.018 93 T HN 1.014 nan 8.240 nan 0.000 0.451 94 A N 1.828 124.663 122.820 0.025 0.000 2.533 94 A HA 0.775 5.097 4.320 0.002 0.000 0.293 94 A C -0.204 177.379 177.584 -0.002 0.000 1.228 94 A CA -0.716 51.330 52.037 0.016 0.000 0.689 94 A CB 0.820 19.829 19.000 0.015 0.000 1.303 94 A HN 0.716 nan 8.150 nan 0.000 0.444 95 D N -0.109 120.290 120.400 -0.002 0.000 2.392 95 D HA 0.107 4.749 4.640 0.002 0.000 0.206 95 D C -0.655 175.641 176.300 -0.007 0.000 1.046 95 D CA 0.722 54.718 54.000 -0.007 0.000 0.865 95 D CB 0.750 41.549 40.800 -0.001 0.000 0.969 95 D HN 0.527 nan 8.370 nan 0.000 0.509 96 D N 0.127 120.526 120.400 -0.002 0.000 2.696 96 D HA 0.337 4.979 4.640 0.002 0.000 0.251 96 D C 0.695 176.999 176.300 0.007 0.000 1.188 96 D CA -0.507 53.496 54.000 0.005 0.000 0.876 96 D CB 2.139 42.948 40.800 0.015 0.000 1.334 96 D HN -0.119 nan 8.370 nan 0.000 0.540 97 A N 4.222 127.050 122.820 0.014 0.000 1.908 97 A HA -0.184 4.137 4.320 0.002 0.000 0.218 97 A C 1.764 179.371 177.584 0.038 0.000 1.181 97 A CA 1.441 53.495 52.037 0.029 0.000 0.627 97 A CB -0.274 18.778 19.000 0.086 0.000 0.818 97 A HN 0.746 nan 8.150 nan 0.000 0.445 98 E N -0.596 119.630 120.200 0.043 0.000 2.047 98 E HA -0.161 4.190 4.350 0.002 0.000 0.191 98 E C 2.057 178.677 176.600 0.035 0.000 0.987 98 E CA 1.044 57.469 56.400 0.042 0.000 0.799 98 E CB -0.141 29.589 29.700 0.050 0.000 0.752 98 E HN 0.545 nan 8.360 nan 0.000 0.449 99 E N 0.600 120.817 120.200 0.028 0.000 2.077 99 E HA -0.213 4.138 4.350 0.002 0.000 0.193 99 E C 2.030 178.627 176.600 -0.005 0.000 0.989 99 E CA 0.936 57.346 56.400 0.017 0.000 0.800 99 E CB -0.258 29.450 29.700 0.014 0.000 0.746 99 E HN 0.295 nan 8.360 nan 0.000 0.452 100 M N 0.478 120.072 119.600 -0.011 0.000 2.086 100 M HA -0.138 4.343 4.480 0.002 0.000 0.261 100 M C 2.343 178.613 176.300 -0.051 0.000 1.067 100 M CA 1.378 56.658 55.300 -0.035 0.000 1.116 100 M CB -0.084 32.501 32.600 -0.024 0.000 1.348 100 M HN 0.096 nan 8.290 nan 0.000 0.407 101 I N -0.141 120.411 120.570 -0.030 0.000 2.394 101 I HA -0.106 4.065 4.170 0.002 0.000 0.251 101 I C 2.074 178.157 176.117 -0.055 0.000 1.136 101 I CA 1.559 62.833 61.300 -0.043 0.000 1.425 101 I CB -0.445 37.542 38.000 -0.021 0.000 1.079 101 I HN 0.446 nan 8.210 nan 0.000 0.425 102 G N 0.550 109.334 108.800 -0.028 0.000 2.404 102 G HA2 -0.303 3.659 3.960 0.002 0.000 0.215 102 G HA3 -0.303 3.659 3.960 0.002 0.000 0.215 102 G C 1.642 176.517 174.900 -0.041 0.000 1.174 102 G CA 0.892 45.980 45.100 -0.021 0.000 0.780 102 G HN 0.252 nan 8.290 nan 0.000 0.537 103 K N 0.315 120.686 120.400 -0.048 0.000 2.155 103 K HA 0.162 4.484 4.320 0.002 0.000 0.203 103 K C 2.226 178.759 176.600 -0.111 0.000 1.052 103 K CA 0.831 57.078 56.287 -0.067 0.000 0.948 103 K CB -0.356 32.106 32.500 -0.064 0.000 0.728 103 K HN 0.370 nan 8.250 nan 0.000 0.448 104 L N -0.504 120.634 121.223 -0.141 0.000 2.513 104 L HA 0.136 4.477 4.340 0.002 0.000 0.222 104 L C 1.573 178.358 176.870 -0.141 0.000 1.096 104 L CA 1.063 55.783 54.840 -0.200 0.000 0.857 104 L CB 0.064 41.949 42.059 -0.289 0.000 1.026 104 L HN 0.307 nan 8.230 nan 0.000 0.469 105 T N -5.598 108.890 114.554 -0.111 0.000 2.958 105 T HA 0.287 4.638 4.350 0.002 0.000 0.256 105 T C 1.404 176.040 174.700 -0.106 0.000 0.983 105 T CA 0.577 62.616 62.100 -0.101 0.000 0.924 105 T CB 1.077 69.877 68.868 -0.112 0.000 1.136 105 T HN 0.274 nan 8.240 nan 0.000 0.506 106 G N 1.985 110.726 108.800 -0.098 0.000 2.176 106 G HA2 -0.217 3.745 3.960 0.002 0.000 0.253 106 G HA3 -0.217 3.745 3.960 0.002 0.000 0.253 106 G C 0.051 174.856 174.900 -0.160 0.000 0.979 106 G CA 0.260 45.312 45.100 -0.081 0.000 0.641 106 G HN 0.579 nan 8.290 nan 0.000 0.530 107 M N 2.046 121.481 119.600 -0.274 0.000 2.131 107 M HA 0.285 4.766 4.480 0.002 0.000 0.345 107 M C -2.292 173.905 176.300 -0.171 0.000 1.060 107 M CA -1.672 53.308 55.300 -0.534 0.000 1.011 107 M CB 1.687 33.848 32.600 -0.732 0.000 1.328 107 M HN -0.076 nan 8.290 nan 0.000 0.396 108 P HA 0.152 nan 4.420 nan 0.000 0.226 108 P C -0.419 177.009 177.300 0.214 0.000 1.783 108 P CA 0.199 63.377 63.100 0.129 0.000 0.980 108 P CB -0.611 31.199 31.700 0.183 0.000 1.967 109 I N 3.903 124.534 120.570 0.102 0.000 2.556 109 I HA 0.054 4.225 4.170 0.002 0.000 0.284 109 I C -1.204 174.889 176.117 -0.041 0.000 1.114 109 I CA -2.045 59.281 61.300 0.044 0.000 1.418 109 I CB 0.564 38.588 38.000 0.040 0.000 1.394 109 I HN -0.001 nan 8.210 nan 0.000 0.552 110 P HA 0.078 nan 4.420 nan 0.000 0.232 110 P C 0.968 178.070 177.300 -0.329 0.000 1.738 110 P CA 0.041 62.969 63.100 -0.286 0.000 0.948 110 P CB 0.037 31.362 31.700 -0.626 0.000 1.943 111 L N 0.209 121.338 121.223 -0.157 0.000 2.051 111 L HA -0.261 4.080 4.340 0.002 0.000 0.214 111 L C 2.205 178.966 176.870 -0.181 0.000 1.076 111 L CA 1.539 56.315 54.840 -0.108 0.000 0.758 111 L CB -0.961 41.160 42.059 0.103 0.000 0.890 111 L HN 0.171 nan 8.230 nan 0.000 0.433 112 N N -0.593 118.026 118.700 -0.135 0.000 2.149 112 N HA -0.148 4.593 4.740 0.002 0.000 0.188 112 N C 1.998 177.294 175.510 -0.357 0.000 1.019 112 N CA 1.632 54.599 53.050 -0.138 0.000 0.857 112 N CB -0.267 38.178 38.487 -0.071 0.000 0.997 112 N HN 0.250 nan 8.380 nan 0.000 0.426 113 S N 0.564 115.878 115.700 -0.642 0.000 2.421 113 S HA 0.079 4.550 4.470 0.002 0.000 0.224 113 S C 1.816 175.617 174.600 -1.332 0.000 1.035 113 S CA -0.162 57.296 58.200 -1.237 0.000 0.953 113 S CB -0.067 61.918 63.200 -2.025 0.000 0.810 113 S HN 0.131 nan 8.310 nan 0.000 0.497 114 L N 3.471 124.142 121.223 -0.920 0.000 2.127 114 L HA -0.095 4.246 4.340 0.002 0.000 0.211 114 L C 2.227 178.797 176.870 -0.500 0.000 1.089 114 L CA 1.595 56.068 54.840 -0.611 0.000 0.757 114 L CB -0.536 41.215 42.059 -0.514 0.000 0.899 114 L HN 0.317 nan 8.230 nan 0.000 0.434 115 R N -1.669 118.590 120.500 -0.403 0.000 2.293 115 R HA -0.119 4.223 4.340 0.002 0.000 0.219 115 R C 1.521 177.713 176.300 -0.180 0.000 1.091 115 R CA 1.054 57.035 56.100 -0.200 0.000 1.004 115 R CB -0.338 29.856 30.300 -0.178 0.000 0.865 115 R HN 0.456 nan 8.270 nan 0.000 0.469 116 Q N -0.364 119.285 119.800 -0.251 0.000 2.481 116 Q HA 0.028 4.369 4.340 0.002 0.000 0.219 116 Q C 1.780 177.802 176.000 0.037 0.000 0.920 116 Q CA 0.594 56.321 55.803 -0.127 0.000 0.915 116 Q CB -0.102 28.558 28.738 -0.131 0.000 1.057 116 Q HN 0.392 nan 8.270 nan 0.000 0.581 117 W N 1.327 122.533 121.300 -0.157 0.000 2.363 117 W HA -0.027 4.634 4.660 0.002 0.000 0.296 117 W C 2.022 178.505 176.519 -0.060 0.000 1.212 117 W CA 0.056 57.357 57.345 -0.073 0.000 1.260 117 W CB -1.031 28.349 29.460 -0.132 0.000 1.131 117 W HN 0.120 nan 8.180 nan 0.000 0.530 118 I N 0.253 120.812 120.570 -0.019 0.000 2.756 118 I HA -0.215 3.957 4.170 0.002 0.000 0.262 118 I C 1.658 177.793 176.117 0.031 0.000 1.225 118 I CA 1.012 62.243 61.300 -0.114 0.000 1.472 118 I CB -0.013 37.636 38.000 -0.585 0.000 1.094 118 I HN -0.173 nan 8.210 nan 0.000 0.454 119 L N 0.005 121.197 121.223 -0.051 0.000 2.567 119 L HA 0.294 4.635 4.340 0.002 0.000 0.225 119 L C 1.424 178.260 176.870 -0.057 0.000 1.119 119 L CA 0.619 55.360 54.840 -0.166 0.000 0.871 119 L CB -0.303 41.574 42.059 -0.303 0.000 1.036 119 L HN 0.404 nan 8.230 nan 0.000 0.459 120 G N 1.003 109.858 108.800 0.092 0.000 2.132 120 G HA2 -0.224 3.737 3.960 0.002 0.000 0.228 120 G HA3 -0.224 3.737 3.960 0.002 0.000 0.228 120 G C -0.184 174.822 174.900 0.177 0.000 1.000 120 G CA -0.257 44.934 45.100 0.151 0.000 0.693 120 G HN 0.204 nan 8.290 nan 0.000 0.515 121 L N -0.162 121.146 121.223 0.142 0.000 2.362 121 L HA 0.492 4.834 4.340 0.002 0.000 0.271 121 L C -0.933 176.030 176.870 0.155 0.000 1.002 121 L CA -2.425 52.502 54.840 0.144 0.000 0.818 121 L CB 2.331 44.420 42.059 0.050 0.000 1.298 121 L HN -0.107 nan 8.230 nan 0.000 0.420 122 P HA -0.067 nan 4.420 nan 0.000 0.221 122 P C 0.916 178.344 177.300 0.215 0.000 1.150 122 P CA 1.424 64.506 63.100 -0.030 0.000 0.800 122 P CB 0.687 32.066 31.700 -0.536 0.000 0.787 123 G N 1.309 110.180 108.800 0.118 0.000 2.565 123 G HA2 -0.363 3.598 3.960 0.002 0.000 0.295 123 G HA3 -0.363 3.598 3.960 0.002 0.000 0.295 123 G C 0.680 175.628 174.900 0.080 0.000 1.165 123 G CA 0.804 45.941 45.100 0.062 0.000 0.977 123 G HN 0.359 nan 8.290 nan 0.000 0.546 124 D N 1.708 122.128 120.400 0.033 0.000 2.347 124 D HA 0.453 5.095 4.640 0.002 0.000 0.215 124 D C 1.520 177.966 176.300 0.244 0.000 0.976 124 D CA 1.467 55.534 54.000 0.112 0.000 0.884 124 D CB -0.403 40.451 40.800 0.091 0.000 0.915 124 D HN 0.902 nan 8.370 nan 0.000 0.526 125 A N -0.556 122.403 122.820 0.232 0.000 2.388 125 A HA 0.429 4.750 4.320 0.002 0.000 0.257 125 A C 1.250 179.065 177.584 0.385 0.000 1.095 125 A CA 0.208 52.482 52.037 0.394 0.000 0.791 125 A CB 0.533 19.751 19.000 0.364 0.000 1.029 125 A HN 0.295 nan 8.150 nan 0.000 0.489 126 T N -1.711 113.076 114.554 0.388 0.000 2.985 126 T HA 0.133 4.484 4.350 0.002 0.000 0.254 126 T C 0.062 174.911 174.700 0.249 0.000 1.021 126 T CA 0.454 62.761 62.100 0.345 0.000 0.957 126 T CB 0.036 69.034 68.868 0.217 0.000 1.047 126 T HN 0.546 nan 8.240 nan 0.000 0.511 127 D N 1.495 122.050 120.400 0.259 0.000 2.443 127 D HA 0.375 5.017 4.640 0.002 0.000 0.221 127 D C -0.854 175.554 176.300 0.179 0.000 1.097 127 D CA -0.583 53.486 54.000 0.115 0.000 0.865 127 D CB 0.310 41.176 40.800 0.110 0.000 1.034 127 D HN 0.601 nan 8.370 nan 0.000 0.511 128 Y N 0.260 120.531 120.300 -0.049 0.000 2.750 128 Y HA 0.529 5.081 4.550 0.002 0.000 0.335 128 Y C -1.524 174.276 175.900 -0.167 0.000 1.252 128 Y CA -1.262 56.770 58.100 -0.112 0.000 1.064 128 Y CB 0.914 39.293 38.460 -0.135 0.000 1.321 128 Y HN 0.140 nan 8.280 nan 0.000 0.451 129 K N 1.766 122.167 120.400 0.002 0.000 2.532 129 K HA 0.734 5.055 4.320 0.002 0.000 0.265 129 K C -1.983 174.511 176.600 -0.177 0.000 0.948 129 K CA -0.879 55.320 56.287 -0.146 0.000 0.842 129 K CB 2.867 35.286 32.500 -0.135 0.000 1.392 129 K HN 0.798 nan 8.250 nan 0.000 0.436 130 L N 1.116 122.172 121.223 -0.278 0.000 2.332 130 L HA 0.404 4.746 4.340 0.002 0.000 0.269 130 L C -0.051 176.650 176.870 -0.281 0.000 1.016 130 L CA -0.990 53.647 54.840 -0.339 0.000 0.809 130 L CB 1.282 43.077 42.059 -0.440 0.000 1.280 130 L HN 0.831 nan 8.230 nan 0.000 0.447 131 D N -1.519 118.719 120.400 -0.270 0.000 2.506 131 D HA 0.073 4.714 4.640 0.002 0.000 0.272 131 D C 0.300 176.440 176.300 -0.266 0.000 1.214 131 D CA -0.558 53.310 54.000 -0.219 0.000 1.067 131 D CB 0.477 41.177 40.800 -0.167 0.000 1.117 131 D HN 0.376 nan 8.370 nan 0.000 0.578 132 D N -1.008 119.273 120.400 -0.198 0.000 2.265 132 D HA -0.133 4.508 4.640 0.002 0.000 0.208 132 D C 0.978 177.202 176.300 -0.127 0.000 0.977 132 D CA 1.120 55.009 54.000 -0.185 0.000 0.871 132 D CB -0.043 40.696 40.800 -0.102 0.000 0.925 132 D HN 0.354 nan 8.370 nan 0.000 0.485 133 Q N -0.836 118.899 119.800 -0.109 0.000 2.222 133 Q HA 0.099 4.440 4.340 0.002 0.000 0.206 133 Q C -0.515 175.538 176.000 0.088 0.000 0.877 133 Q CA -0.319 55.479 55.803 -0.008 0.000 0.958 133 Q CB -0.325 28.344 28.738 -0.114 0.000 1.075 133 Q HN 0.210 nan 8.270 nan 0.000 0.483 134 Y N -0.890 119.319 120.300 -0.152 0.000 3.589 134 Y HA -0.350 4.201 4.550 0.002 0.000 0.218 134 Y C -0.258 175.546 175.900 -0.159 0.000 1.234 134 Y CA 0.431 58.472 58.100 -0.099 0.000 1.576 134 Y CB -1.763 36.716 38.460 0.031 0.000 1.487 134 Y HN 0.122 nan 8.280 nan 0.000 0.616 135 R N -0.069 120.275 120.500 -0.260 0.000 2.711 135 R HA 0.581 4.922 4.340 0.002 0.000 0.284 135 R C -0.491 175.579 176.300 -0.383 0.000 0.968 135 R CA -1.559 54.275 56.100 -0.444 0.000 0.924 135 R CB 1.416 31.154 30.300 -0.937 0.000 1.162 135 R HN 0.030 nan 8.270 nan 0.000 0.465 136 L N 1.524 122.563 121.223 -0.307 0.000 2.601 136 L HA -0.093 4.249 4.340 0.002 0.000 0.277 136 L C 0.956 177.541 176.870 -0.476 0.000 1.219 136 L CA 1.168 55.730 54.840 -0.463 0.000 0.915 136 L CB 1.023 42.763 42.059 -0.530 0.000 1.160 136 L HN 0.756 nan 8.230 nan 0.000 0.494 137 S N 2.933 118.466 115.700 -0.279 0.000 2.613 137 S HA 0.258 4.730 4.470 0.002 0.000 0.235 137 S C 0.259 174.938 174.600 0.132 0.000 1.073 137 S CA 0.180 58.351 58.200 -0.049 0.000 0.899 137 S CB 0.146 63.301 63.200 -0.076 0.000 0.818 137 S HN 0.782 nan 8.310 nan 0.000 0.484 138 E N -0.094 120.145 120.200 0.065 0.000 2.375 138 E HA 0.513 4.864 4.350 0.002 0.000 0.280 138 E C -1.961 174.656 176.600 0.028 0.000 0.972 138 E CA -0.629 55.820 56.400 0.082 0.000 0.782 138 E CB 1.540 31.254 29.700 0.022 0.000 1.229 138 E HN 0.344 nan 8.360 nan 0.000 0.439 139 I N 1.735 122.281 120.570 -0.041 0.000 2.722 139 I HA 0.337 4.508 4.170 0.002 0.000 0.295 139 I C -0.989 175.084 176.117 -0.073 0.000 1.161 139 I CA -0.745 60.491 61.300 -0.106 0.000 1.032 139 I CB 2.647 40.383 38.000 -0.439 0.000 1.244 139 I HN 0.401 nan 8.210 nan 0.000 0.421 140 T N 4.170 118.748 114.554 0.040 0.000 2.815 140 T HA 0.398 4.750 4.350 0.002 0.000 0.289 140 T C -1.360 173.488 174.700 0.247 0.000 1.000 140 T CA -0.464 61.700 62.100 0.106 0.000 0.958 140 T CB 0.726 69.637 68.868 0.073 0.000 0.944 140 T HN 0.354 nan 8.240 nan 0.000 0.442 141 Y N 2.599 123.000 120.300 0.168 0.000 2.326 141 Y HA 0.566 5.118 4.550 0.002 0.000 0.329 141 Y C -0.147 175.917 175.900 0.273 0.000 0.973 141 Y CA -1.016 57.253 58.100 0.282 0.000 1.162 141 Y CB 1.662 40.431 38.460 0.516 0.000 1.147 141 Y HN 0.558 nan 8.280 nan 0.000 0.456 142 S N 5.603 121.178 115.700 -0.208 0.000 2.430 142 S HA 0.242 4.713 4.470 0.002 0.000 0.289 142 S C -0.564 173.768 174.600 -0.447 0.000 1.143 142 S CA -0.451 57.616 58.200 -0.221 0.000 1.067 142 S CB 0.274 63.399 63.200 -0.125 0.000 0.964 142 S HN 0.807 nan 8.310 nan 0.000 0.485 143 Q N 4.441 124.108 119.800 -0.222 0.000 2.907 143 Q HA 0.299 4.640 4.340 0.002 0.000 0.262 143 Q C -0.959 175.024 176.000 -0.028 0.000 0.997 143 Q CA -0.326 55.399 55.803 -0.131 0.000 0.797 143 Q CB -0.303 28.506 28.738 0.118 0.000 1.228 143 Q HN 0.899 nan 8.270 nan 0.000 0.466 144 N N 1.931 120.601 118.700 -0.050 0.000 2.688 144 N HA -0.188 4.554 4.740 0.002 0.000 0.261 144 N C 0.447 175.939 175.510 -0.031 0.000 1.116 144 N CA 1.222 54.257 53.050 -0.024 0.000 0.689 144 N CB -1.341 37.149 38.487 0.004 0.000 0.882 144 N HN 0.942 nan 8.380 nan 0.000 0.554 145 G N -0.660 108.112 108.800 -0.046 0.000 2.196 145 G HA2 -0.414 3.547 3.960 0.002 0.000 0.268 145 G HA3 -0.414 3.547 3.960 0.002 0.000 0.268 145 G C -0.030 174.825 174.900 -0.075 0.000 0.975 145 G CA 0.991 46.059 45.100 -0.052 0.000 0.648 145 G HN 0.574 nan 8.290 nan 0.000 0.538 146 K N 1.171 121.524 120.400 -0.079 0.000 2.244 146 K HA 0.276 4.598 4.320 0.002 0.000 0.263 146 K C -0.327 176.183 176.600 -0.149 0.000 1.103 146 K CA -0.591 55.609 56.287 -0.145 0.000 0.966 146 K CB 0.520 32.959 32.500 -0.102 0.000 1.429 146 K HN 0.088 nan 8.250 nan 0.000 0.434 147 N N 2.683 121.287 118.700 -0.161 0.000 2.402 147 N HA 0.076 4.818 4.740 0.002 0.000 0.252 147 N C -0.982 174.478 175.510 -0.083 0.000 1.118 147 N CA -0.153 52.855 53.050 -0.069 0.000 0.945 147 N CB 0.431 38.886 38.487 -0.053 0.000 1.147 147 N HN 0.371 nan 8.380 nan 0.000 0.495 148 W N 2.208 123.592 121.300 0.139 0.000 2.315 148 W HA 0.211 4.872 4.660 0.002 0.000 0.316 148 W C 0.681 177.239 176.519 0.065 0.000 1.211 148 W CA -0.663 56.778 57.345 0.159 0.000 1.201 148 W CB 0.920 30.594 29.460 0.356 0.000 1.184 148 W HN 0.226 nan 8.180 nan 0.000 0.544 149 K N 2.951 123.541 120.400 0.317 0.000 2.425 149 K HA 0.508 4.830 4.320 0.002 0.000 0.259 149 K C -1.670 174.957 176.600 0.045 0.000 0.978 149 K CA -0.453 55.904 56.287 0.117 0.000 0.883 149 K CB 0.886 33.422 32.500 0.060 0.000 1.110 149 K HN 0.250 nan 8.250 nan 0.000 0.436 150 V N 4.906 124.751 119.914 -0.115 0.000 2.398 150 V HA 0.493 4.614 4.120 0.002 0.000 0.286 150 V C -0.592 175.400 176.094 -0.169 0.000 1.026 150 V CA -0.955 61.199 62.300 -0.245 0.000 0.868 150 V CB 1.546 33.041 31.823 -0.546 0.000 0.982 150 V HN 0.508 nan 8.190 nan 0.000 0.443 151 V N 5.353 125.154 119.914 -0.189 0.000 2.448 151 V HA 0.480 4.602 4.120 0.002 0.000 0.295 151 V C -1.038 174.959 176.094 -0.162 0.000 1.025 151 V CA -0.763 61.489 62.300 -0.081 0.000 0.859 151 V CB 1.652 33.448 31.823 -0.045 0.000 0.988 151 V HN 0.727 nan 8.190 nan 0.000 0.431 152 Y N 2.713 122.995 120.300 -0.031 0.000 2.330 152 Y HA 0.700 5.251 4.550 0.002 0.000 0.336 152 Y C 0.938 176.861 175.900 0.038 0.000 1.036 152 Y CA 0.043 58.142 58.100 -0.002 0.000 1.125 152 Y CB 1.786 40.288 38.460 0.070 0.000 1.194 152 Y HN 0.744 nan 8.280 nan 0.000 0.469 153 G N 1.132 110.019 108.800 0.146 0.000 2.773 153 G HA2 0.438 4.399 3.960 0.002 0.000 0.186 153 G HA3 0.438 4.399 3.960 0.002 0.000 0.186 153 G C 0.157 175.175 174.900 0.197 0.000 1.411 153 G CA -0.535 44.642 45.100 0.127 0.000 1.054 153 G HN 0.868 nan 8.290 nan 0.000 0.579 154 G N -1.463 107.432 108.800 0.157 0.000 2.432 154 G HA2 0.389 4.351 3.960 0.002 0.000 0.239 154 G HA3 0.389 4.351 3.960 0.002 0.000 0.239 154 G C -0.974 174.068 174.900 0.238 0.000 1.291 154 G CA 0.012 45.233 45.100 0.202 0.000 0.863 154 G HN 0.275 nan 8.290 nan 0.000 0.560 155 Y N -0.022 120.332 120.300 0.091 0.000 2.374 155 Y HA 0.251 4.803 4.550 0.002 0.000 0.322 155 Y C 0.593 176.555 175.900 0.104 0.000 1.275 155 Y CA -0.839 57.320 58.100 0.099 0.000 1.307 155 Y CB 1.505 39.994 38.460 0.049 0.000 1.282 155 Y HN 0.455 nan 8.280 nan 0.000 0.509 156 D N 0.598 121.141 120.400 0.238 0.000 2.393 156 D HA 0.061 4.702 4.640 0.002 0.000 0.232 156 D C 0.530 176.935 176.300 0.175 0.000 1.192 156 D CA -0.040 54.086 54.000 0.210 0.000 0.882 156 D CB 0.516 41.486 40.800 0.282 0.000 1.038 156 D HN 0.669 nan 8.370 nan 0.000 0.499 157 T N 0.661 115.306 114.554 0.151 0.000 3.188 157 T HA 0.089 4.440 4.350 0.002 0.000 0.250 157 T C 1.057 175.811 174.700 0.091 0.000 1.077 157 T CA -0.166 62.001 62.100 0.112 0.000 0.967 157 T CB 0.117 69.038 68.868 0.088 0.000 1.006 157 T HN 0.105 nan 8.240 nan 0.000 0.552 158 K N 2.274 122.737 120.400 0.104 0.000 2.404 158 K HA 0.145 4.467 4.320 0.002 0.000 0.194 158 K C 0.963 177.617 176.600 0.090 0.000 1.023 158 K CA 0.246 56.589 56.287 0.093 0.000 1.094 158 K CB 0.217 32.778 32.500 0.103 0.000 0.841 158 K HN 0.709 nan 8.250 nan 0.000 0.523 159 T N -1.830 112.776 114.554 0.086 0.000 2.924 159 T HA 0.471 4.823 4.350 0.002 0.000 0.291 159 T C -0.755 173.971 174.700 0.044 0.000 1.045 159 T CA -0.915 61.226 62.100 0.068 0.000 1.015 159 T CB 2.411 71.319 68.868 0.067 0.000 1.103 159 T HN -0.187 nan 8.240 nan 0.000 0.496 160 Q N 2.216 122.033 119.800 0.029 0.000 2.320 160 Q HA 0.500 4.841 4.340 0.002 0.000 0.268 160 Q C -2.601 173.396 176.000 -0.006 0.000 1.023 160 Q CA -1.957 53.856 55.803 0.018 0.000 0.744 160 Q CB 1.364 30.111 28.738 0.015 0.000 1.246 160 Q HN 0.648 nan 8.270 nan 0.000 0.462 161 P HA 0.336 nan 4.420 nan 0.000 0.274 161 P C -0.791 176.538 177.300 0.049 0.000 1.256 161 P CA -0.490 62.626 63.100 0.027 0.000 0.795 161 P CB 0.717 32.401 31.700 -0.027 0.000 1.038 162 A N 1.925 124.824 122.820 0.132 0.000 2.483 162 A HA 0.444 4.765 4.320 0.002 0.000 0.238 162 A C 0.415 178.095 177.584 0.160 0.000 1.070 162 A CA 0.150 52.276 52.037 0.147 0.000 0.770 162 A CB -0.345 18.757 19.000 0.169 0.000 1.008 162 A HN 0.476 nan 8.150 nan 0.000 0.497 163 M N 1.096 120.674 119.600 -0.037 0.000 2.591 163 M HA 0.407 4.888 4.480 0.002 0.000 0.306 163 M C -2.701 173.374 176.300 -0.375 0.000 1.190 163 M CA -2.672 52.367 55.300 -0.435 0.000 0.889 163 M CB 1.120 32.779 32.600 -1.568 0.000 1.728 163 M HN 0.232 nan 8.290 nan 0.000 0.458 164 P HA 0.146 nan 4.420 nan 0.000 0.265 164 P C -0.373 176.982 177.300 0.091 0.000 1.193 164 P CA 0.307 63.101 63.100 -0.510 0.000 0.765 164 P CB 0.603 32.229 31.700 -0.123 0.000 0.823 165 A N 2.775 125.605 122.820 0.017 0.000 2.498 165 A HA 0.264 4.585 4.320 0.002 0.000 0.238 165 A C 0.145 177.790 177.584 0.100 0.000 1.225 165 A CA 0.357 52.502 52.037 0.180 0.000 0.978 165 A CB -0.188 18.925 19.000 0.188 0.000 1.142 165 A HN 0.521 nan 8.150 nan 0.000 0.552 166 N N -0.396 118.321 118.700 0.029 0.000 2.519 166 N HA 0.652 5.394 4.740 0.002 0.000 0.291 166 N C -1.228 174.231 175.510 -0.085 0.000 1.107 166 N CA 0.105 53.157 53.050 0.004 0.000 0.904 166 N CB 1.423 39.929 38.487 0.032 0.000 1.500 166 N HN 0.205 nan 8.380 nan 0.000 0.510 167 M N 0.828 120.341 119.600 -0.145 0.000 2.457 167 M HA 0.408 4.889 4.480 0.002 0.000 0.300 167 M C -1.092 175.069 176.300 -0.231 0.000 1.141 167 M CA -0.617 54.506 55.300 -0.295 0.000 0.901 167 M CB 2.905 35.266 32.600 -0.399 0.000 1.687 167 M HN 0.305 nan 8.290 nan 0.000 0.449 168 E N 2.991 123.048 120.200 -0.240 0.000 2.241 168 E HA 0.580 4.932 4.350 0.002 0.000 0.263 168 E C -2.065 174.452 176.600 -0.137 0.000 0.882 168 E CA -0.626 55.679 56.400 -0.158 0.000 0.769 168 E CB 1.542 31.180 29.700 -0.102 0.000 1.185 168 E HN 0.506 nan 8.360 nan 0.000 0.415 169 L N 3.481 124.657 121.223 -0.078 0.000 2.333 169 L HA 0.516 4.857 4.340 0.002 0.000 0.280 169 L C -0.168 176.864 176.870 0.270 0.000 1.004 169 L CA -0.392 54.482 54.840 0.056 0.000 0.820 169 L CB 1.911 43.927 42.059 -0.072 0.000 1.247 169 L HN 0.584 nan 8.230 nan 0.000 0.416 170 T N -2.882 111.890 114.554 0.364 0.000 2.900 170 T HA 0.453 4.805 4.350 0.002 0.000 0.295 170 T C -0.084 174.641 174.700 0.041 0.000 1.044 170 T CA -0.605 61.631 62.100 0.226 0.000 0.995 170 T CB 2.200 71.097 68.868 0.049 0.000 1.072 170 T HN 0.423 nan 8.240 nan 0.000 0.473 171 D N 0.207 120.423 120.400 -0.306 0.000 2.433 171 D HA 0.339 4.980 4.640 0.002 0.000 0.211 171 D C 1.712 177.816 176.300 -0.327 0.000 1.114 171 D CA 1.168 54.777 54.000 -0.652 0.000 0.837 171 D CB 0.079 40.247 40.800 -1.052 0.000 0.984 171 D HN 1.071 nan 8.370 nan 0.000 0.505 172 G N -0.514 108.172 108.800 -0.190 0.000 2.313 172 G HA2 -0.216 3.746 3.960 0.002 0.000 0.215 172 G HA3 -0.216 3.746 3.960 0.002 0.000 0.215 172 G C 1.107 175.940 174.900 -0.111 0.000 1.023 172 G CA 0.353 45.376 45.100 -0.129 0.000 0.626 172 G HN 0.494 nan 8.290 nan 0.000 0.503 173 G N 0.373 109.093 108.800 -0.133 0.000 2.850 173 G HA2 0.450 4.411 3.960 0.002 0.000 0.207 173 G HA3 0.450 4.411 3.960 0.002 0.000 0.207 173 G C 0.723 175.556 174.900 -0.111 0.000 1.174 173 G CA 0.904 45.943 45.100 -0.101 0.000 0.844 173 G HN 0.947 nan 8.290 nan 0.000 0.635 174 Q N -0.017 119.713 119.800 -0.116 0.000 2.299 174 Q HA 0.638 4.979 4.340 0.002 0.000 0.246 174 Q C -0.676 175.265 176.000 -0.098 0.000 0.935 174 Q CA -0.450 55.271 55.803 -0.136 0.000 0.887 174 Q CB 1.659 30.412 28.738 0.025 0.000 1.223 174 Q HN 0.265 nan 8.270 nan 0.000 0.439 175 R N 2.247 122.615 120.500 -0.222 0.000 2.538 175 R HA 0.534 4.876 4.340 0.002 0.000 0.292 175 R C -1.647 174.518 176.300 -0.224 0.000 1.008 175 R CA -0.445 55.575 56.100 -0.133 0.000 0.896 175 R CB 1.372 31.587 30.300 -0.141 0.000 1.187 175 R HN 0.811 nan 8.270 nan 0.000 0.440 176 I N 4.131 124.634 120.570 -0.112 0.000 2.406 176 I HA 0.387 4.558 4.170 0.002 0.000 0.290 176 I C -0.486 175.485 176.117 -0.243 0.000 0.999 176 I CA -0.787 60.385 61.300 -0.213 0.000 1.124 176 I CB 2.022 39.959 38.000 -0.105 0.000 1.289 176 I HN 0.414 nan 8.210 nan 0.000 0.441 177 K N 7.268 127.467 120.400 -0.335 0.000 2.292 177 K HA 0.753 5.074 4.320 0.002 0.000 0.257 177 K C -1.285 175.168 176.600 -0.244 0.000 0.940 177 K CA -0.664 55.483 56.287 -0.234 0.000 0.811 177 K CB 2.527 34.935 32.500 -0.154 0.000 1.120 177 K HN 0.456 nan 8.250 nan 0.000 0.428 178 L N 2.524 123.649 121.223 -0.164 0.000 2.385 178 L HA 0.500 4.842 4.340 0.002 0.000 0.273 178 L C -0.741 176.160 176.870 0.052 0.000 0.990 178 L CA -0.818 53.964 54.840 -0.096 0.000 0.821 178 L CB 2.057 43.966 42.059 -0.250 0.000 1.279 178 L HN 0.523 nan 8.230 nan 0.000 0.412 179 K N 3.632 124.159 120.400 0.212 0.000 2.579 179 K HA 0.564 4.885 4.320 0.002 0.000 0.250 179 K C -1.370 175.352 176.600 0.205 0.000 0.952 179 K CA -0.702 55.685 56.287 0.168 0.000 0.857 179 K CB 1.364 33.937 32.500 0.121 0.000 1.123 179 K HN 0.426 nan 8.250 nan 0.000 0.433 180 M N 3.390 123.080 119.600 0.151 0.000 2.144 180 M HA 0.185 4.667 4.480 0.002 0.000 0.356 180 M C 0.434 176.739 176.300 0.010 0.000 1.217 180 M CA -0.239 55.076 55.300 0.025 0.000 1.087 180 M CB 1.191 33.786 32.600 -0.008 0.000 1.609 180 M HN 0.498 nan 8.290 nan 0.000 0.467 181 D N 1.616 121.977 120.400 -0.065 0.000 2.183 181 D HA -0.014 4.628 4.640 0.002 0.000 0.203 181 D C -0.094 176.222 176.300 0.026 0.000 0.969 181 D CA 1.190 55.182 54.000 -0.013 0.000 0.842 181 D CB 0.046 40.822 40.800 -0.038 0.000 0.957 181 D HN 0.783 nan 8.370 nan 0.000 0.484 182 N N -2.241 116.451 118.700 -0.013 0.000 3.465 182 N HA 0.303 5.045 4.740 0.002 0.000 0.244 182 N C -1.959 173.571 175.510 0.034 0.000 1.454 182 N CA -0.851 52.258 53.050 0.098 0.000 0.865 182 N CB 0.383 38.924 38.487 0.090 0.000 1.439 182 N HN -0.066 nan 8.380 nan 0.000 0.480 183 W N -0.721 120.621 121.300 0.070 0.000 3.083 183 W HA 0.790 5.451 4.660 0.002 0.000 0.333 183 W C -0.999 175.570 176.519 0.083 0.000 1.217 183 W CA -0.514 56.882 57.345 0.085 0.000 1.170 183 W CB 1.668 31.190 29.460 0.102 0.000 1.437 183 W HN 0.454 nan 8.180 nan 0.000 0.557 184 I N 3.358 124.156 120.570 0.380 0.000 2.500 184 I HA 0.420 4.592 4.170 0.002 0.000 0.286 184 I C -0.667 175.599 176.117 0.248 0.000 1.063 184 I CA -1.123 60.321 61.300 0.240 0.000 1.062 184 I CB 1.221 39.320 38.000 0.166 0.000 1.223 184 I HN 0.203 nan 8.210 nan 0.000 0.435 185 V N 2.982 122.993 119.914 0.161 0.000 2.914 185 V HA 0.743 4.864 4.120 0.002 0.000 0.314 185 V C -0.758 175.324 176.094 -0.021 0.000 1.084 185 V CA -0.571 61.765 62.300 0.061 0.000 0.963 185 V CB 2.205 34.049 31.823 0.035 0.000 1.025 185 V HN 0.823 nan 8.190 nan 0.000 0.432 186 K N 0.000 120.335 120.400 -0.109 0.000 2.780 186 K HA 0.000 4.321 4.320 0.002 0.000 0.191 186 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 186 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543