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 1rv5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL XXXXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.514 174.600 -0.144 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 L N 2.024 122.973 121.223 -0.456 0.000 2.042 3 L HA -0.253 nan 4.340 nan 0.000 0.210 3 L C 1.279 178.000 176.870 -0.247 0.000 1.076 3 L CA 3.218 57.645 54.840 -0.688 0.000 0.749 3 L CB -0.168 41.572 42.059 -0.532 0.000 0.893 3 L HN 0.532 8.592 8.230 -0.283 0.000 0.432 4 R N -1.901 118.511 120.500 -0.147 0.000 2.062 4 R HA -0.315 nan 4.340 nan 0.000 0.231 4 R C 2.146 178.284 176.300 -0.270 0.000 1.136 4 R CA 3.778 59.687 56.100 -0.319 0.000 0.948 4 R CB -0.356 29.711 30.300 -0.389 0.000 0.845 4 R HN 0.266 8.493 8.270 -0.072 -0.001 0.430 5 S N -1.475 114.128 115.700 -0.161 0.000 2.399 5 S HA -0.295 nan 4.470 nan 0.000 0.231 5 S C 2.401 176.951 174.600 -0.083 0.000 1.022 5 S CA 2.973 61.104 58.200 -0.115 0.000 0.983 5 S CB -0.338 62.826 63.200 -0.060 0.000 0.803 5 S HN -0.368 7.869 8.310 -0.122 0.000 0.480 6 D N 3.137 123.505 120.400 -0.052 0.000 2.123 6 D HA -0.146 nan 4.640 nan 0.000 0.200 6 D C 1.996 178.270 176.300 -0.044 0.000 0.976 6 D CA 3.000 57.000 54.000 -0.001 0.000 0.831 6 D CB -0.191 40.683 40.800 0.124 0.000 0.974 6 D HN -0.452 7.856 8.370 -0.062 0.025 0.469 7 L N 0.042 121.208 121.223 -0.095 0.000 2.056 7 L HA -0.295 nan 4.340 nan 0.000 0.207 7 L C 1.767 178.561 176.870 -0.126 0.000 1.078 7 L CA 3.104 57.878 54.840 -0.109 0.000 0.749 7 L CB 0.100 42.081 42.059 -0.131 0.000 0.901 7 L HN -0.309 7.845 8.230 -0.126 0.000 0.433 8 I N -2.120 118.354 120.570 -0.159 0.000 2.394 8 I HA -0.496 nan 4.170 nan 0.000 0.251 8 I C 1.421 177.483 176.117 -0.092 0.000 1.136 8 I CA 3.565 64.776 61.300 -0.147 0.000 1.425 8 I CB -0.467 37.430 38.000 -0.172 0.000 1.079 8 I HN -0.136 7.955 8.210 -0.187 0.006 0.425 9 N N -0.465 118.192 118.700 -0.071 0.000 2.207 9 N HA -0.100 nan 4.740 nan 0.000 0.182 9 N C 1.296 176.784 175.510 -0.036 0.000 1.020 9 N CA 2.206 55.230 53.050 -0.044 0.000 0.858 9 N CB -0.028 38.441 38.487 -0.029 0.000 0.991 9 N HN -0.482 7.737 8.380 -0.076 0.115 0.427 10 A N -0.933 121.862 122.820 -0.043 0.000 2.019 10 A HA -0.127 nan 4.320 nan 0.000 0.219 10 A C 0.348 177.905 177.584 -0.045 0.000 1.164 10 A CA 1.465 53.476 52.037 -0.042 0.000 0.644 10 A CB 0.272 19.242 19.000 -0.050 0.000 0.805 10 A HN -0.451 7.670 8.150 -0.048 0.000 0.449 20 V N 0.284 120.205 119.914 0.012 0.000 2.530 20 V HA 0.441 nan 4.120 nan 0.000 0.282 20 V C 0.228 176.323 176.094 0.002 0.000 1.048 20 V CA -0.984 61.311 62.300 -0.008 0.000 0.997 20 V CB 0.212 31.973 31.823 -0.104 0.000 0.987 20 V HN 0.374 8.553 8.190 -0.018 0.000 0.477 21 C N -0.044 119.230 119.300 -0.043 0.000 3.642 21 C HA 0.469 nan 4.460 nan 0.000 0.305 21 C C -0.168 174.765 174.990 -0.095 0.000 1.492 21 C CA -1.170 57.785 59.018 -0.104 0.000 1.809 21 C CB 0.667 28.326 27.740 -0.135 0.000 2.639 21 C HN 0.660 8.875 8.230 -0.025 0.000 0.672 22 G N -0.079 108.693 108.800 -0.047 0.000 2.349 22 G HA2 0.270 nan 3.960 nan 0.000 0.294 22 G HA3 0.270 nan 3.960 nan 0.000 0.294 22 G C -2.396 172.521 174.900 0.029 0.000 1.380 22 G CA -0.090 45.005 45.100 -0.010 0.000 0.811 22 G HN -0.768 7.504 8.290 -0.030 0.000 0.519 23 I N -3.713 116.906 120.570 0.082 0.000 2.498 23 I HA 0.553 nan 4.170 nan 0.000 0.301 23 I C -1.823 174.389 176.117 0.159 0.000 0.984 23 I CA -1.488 59.863 61.300 0.085 0.000 1.204 23 I CB 2.798 40.820 38.000 0.037 0.000 1.362 23 I HN 0.626 8.910 8.210 0.123 0.000 0.471 24 I N 3.740 124.381 120.570 0.120 0.000 2.740 24 I HA 0.626 nan 4.170 nan 0.000 0.303 24 I C -1.464 174.729 176.117 0.126 0.000 1.044 24 I CA -2.300 59.084 61.300 0.140 0.000 1.064 24 I CB 3.040 41.090 38.000 0.084 0.000 1.249 24 I HN 0.019 8.277 8.210 0.079 0.000 0.433 25 S N 7.258 123.050 115.700 0.154 0.000 2.681 25 S HA 0.344 nan 4.470 nan 0.000 0.299 25 S C 0.492 175.137 174.600 0.075 0.000 1.113 25 S CA -1.248 57.020 58.200 0.114 0.000 1.013 25 S CB 2.594 65.894 63.200 0.167 0.000 1.076 25 S HN 0.453 8.868 8.310 0.175 0.000 0.534 26 A N 1.163 124.014 122.820 0.053 0.000 2.259 26 A HA -0.090 nan 4.320 nan 0.000 0.212 26 A C 0.166 177.773 177.584 0.038 0.000 1.178 26 A CA 2.190 54.250 52.037 0.038 0.000 0.734 26 A CB -0.730 18.287 19.000 0.028 0.000 0.774 26 A HN 0.542 8.720 8.150 0.046 0.000 0.481 27 E N -2.336 117.893 120.200 0.048 0.000 2.583 27 E HA 0.087 nan 4.350 nan 0.000 0.213 27 E C 0.354 176.977 176.600 0.039 0.000 0.989 27 E CA -0.897 55.527 56.400 0.040 0.000 0.991 27 E CB 0.065 29.791 29.700 0.043 0.000 1.040 27 E HN -0.535 7.753 8.360 0.064 0.111 0.481 28 G N -1.140 107.688 108.800 0.047 0.000 2.176 28 G HA2 -0.510 nan 3.960 nan 0.000 0.253 28 G HA3 -0.510 nan 3.960 nan 0.000 0.253 28 G C -1.074 173.846 174.900 0.034 0.000 0.979 28 G CA 0.143 45.266 45.100 0.038 0.000 0.641 28 G HN 0.269 8.421 8.290 0.055 0.171 0.530 29 K N 0.526 120.953 120.400 0.044 0.000 2.298 29 K HA 0.213 nan 4.320 nan 0.000 0.280 29 K C -1.463 175.138 176.600 0.002 0.000 1.032 29 K CA -0.114 56.158 56.287 -0.024 0.000 0.958 29 K CB 1.099 33.574 32.500 -0.041 0.000 0.978 29 K HN -0.798 7.437 8.250 0.072 0.058 0.472 30 I N 5.333 125.851 120.570 -0.085 0.000 2.389 30 I HA 0.414 nan 4.170 nan 0.000 0.288 30 I C -1.116 174.951 176.117 -0.083 0.000 0.999 30 I CA -1.173 60.138 61.300 0.018 0.000 1.129 30 I CB 1.901 39.932 38.000 0.051 0.000 1.288 30 I HN 0.188 8.327 8.210 -0.119 0.000 0.444 31 Y N 7.064 127.401 120.300 0.062 0.000 2.330 31 Y HA 0.360 nan 4.550 nan 0.000 0.336 31 Y C -2.201 173.729 175.900 0.050 0.000 1.036 31 Y CA -1.938 56.197 58.100 0.060 0.000 1.125 31 Y CB 0.129 38.603 38.460 0.022 0.000 1.194 31 Y HN 0.936 9.395 8.280 0.470 0.103 0.469 32 P HA 0.147 nan 4.420 nan 0.000 0.272 32 P C -1.292 176.035 177.300 0.045 0.000 1.240 32 P CA -0.171 62.986 63.100 0.095 0.000 0.791 32 P CB 0.504 32.283 31.700 0.132 0.000 0.978 33 L N 0.338 121.546 121.223 -0.024 0.000 2.379 33 L HA 0.183 nan 4.340 nan 0.000 0.269 33 L C 0.845 177.677 176.870 -0.063 0.000 1.084 33 L CA -0.237 54.568 54.840 -0.059 0.000 0.802 33 L CB 0.546 42.538 42.059 -0.110 0.000 1.175 33 L HN 0.329 8.526 8.230 -0.054 0.000 0.448 34 G N -0.111 108.647 108.800 -0.069 0.000 2.528 34 G HA2 -0.032 nan 3.960 nan 0.000 0.289 34 G HA3 -0.032 nan 3.960 nan 0.000 0.289 34 G C -0.378 174.467 174.900 -0.091 0.000 1.192 34 G CA -0.003 45.059 45.100 -0.063 0.000 0.921 34 G HN -0.311 7.933 8.290 -0.077 0.000 0.512 35 S N -1.535 114.122 115.700 -0.070 0.000 2.548 35 S HA -0.038 nan 4.470 nan 0.000 0.215 35 S C -0.133 174.434 174.600 -0.055 0.000 0.976 35 S CA -0.057 58.102 58.200 -0.069 0.000 0.908 35 S CB 0.604 63.781 63.200 -0.038 0.000 0.781 35 S HN 0.135 8.414 8.310 -0.052 0.000 0.519 36 D N 0.187 120.557 120.400 -0.050 0.000 2.348 36 D HA 0.035 nan 4.640 nan 0.000 0.249 36 D C 1.148 177.462 176.300 0.022 0.000 1.110 36 D CA -0.159 53.836 54.000 -0.008 0.000 0.967 36 D CB 1.093 41.886 40.800 -0.011 0.000 1.139 36 D HN -0.581 7.700 8.370 -0.058 0.055 0.466 37 T N 0.830 115.465 114.554 0.136 0.000 2.833 37 T HA -0.259 nan 4.350 nan 0.000 0.269 37 T C 1.727 176.488 174.700 0.102 0.000 1.054 37 T CA 4.518 66.750 62.100 0.220 0.000 1.135 37 T CB -0.461 68.594 68.868 0.312 0.000 0.869 37 T HN 0.587 8.904 8.240 0.129 0.000 0.466 38 K N 0.230 120.663 120.400 0.056 0.000 2.211 38 K HA -0.087 nan 4.320 nan 0.000 0.204 38 K C 2.286 178.875 176.600 -0.019 0.000 1.047 38 K CA 2.682 58.986 56.287 0.027 0.000 0.935 38 K CB -1.230 31.280 32.500 0.017 0.000 0.728 38 K HN 0.009 8.335 8.250 0.054 -0.044 0.452 39 V N 0.043 119.923 119.914 -0.057 0.000 2.331 39 V HA -0.246 nan 4.120 nan 0.000 0.242 39 V C 1.796 177.763 176.094 -0.211 0.000 1.034 39 V CA 3.727 65.958 62.300 -0.115 0.000 1.027 39 V CB -0.073 31.678 31.823 -0.119 0.000 0.667 39 V HN -0.576 7.567 8.190 -0.044 0.021 0.457 40 L N -1.522 119.532 121.223 -0.281 0.000 2.131 40 L HA -0.494 nan 4.340 nan 0.000 0.210 40 L C 1.919 178.530 176.870 -0.431 0.000 1.092 40 L CA 3.659 58.166 54.840 -0.554 0.000 0.759 40 L CB -0.679 40.961 42.059 -0.699 0.000 0.903 40 L HN -0.230 7.873 8.230 -0.212 0.000 0.435 41 S N -0.413 115.240 115.700 -0.079 0.000 2.348 41 S HA -0.407 nan 4.470 nan 0.000 0.221 41 S C 2.104 176.693 174.600 -0.018 0.000 1.033 41 S CA 4.095 62.330 58.200 0.058 0.000 1.010 41 S CB -0.278 62.985 63.200 0.106 0.000 0.891 41 S HN 0.366 8.646 8.310 -0.027 0.014 0.442 42 T N 5.299 119.814 114.554 -0.065 0.000 2.746 42 T HA -0.252 nan 4.350 nan 0.000 0.267 42 T C 1.939 176.581 174.700 -0.096 0.000 1.039 42 T CA 4.324 66.391 62.100 -0.054 0.000 1.142 42 T CB -0.432 68.401 68.868 -0.058 0.000 0.866 42 T HN -0.801 7.397 8.240 -0.070 0.000 0.444 43 I N 2.330 122.757 120.570 -0.240 0.000 2.076 43 I HA -0.469 nan 4.170 nan 0.000 0.237 43 I C 1.278 177.256 176.117 -0.231 0.000 1.059 43 I CA 2.921 64.036 61.300 -0.308 0.000 1.317 43 I CB -0.295 37.381 38.000 -0.540 0.000 1.037 43 I HN -0.367 7.669 8.210 -0.291 0.000 0.398 44 F N -2.232 117.584 119.950 -0.225 0.000 2.236 44 F HA -0.443 nan 4.527 nan 0.000 0.302 44 F C 2.416 178.111 175.800 -0.175 0.000 1.073 44 F CA 2.011 59.755 58.000 -0.426 0.000 1.336 44 F CB -1.382 37.085 39.000 -0.888 0.000 1.040 44 F HN 0.227 8.018 8.300 -0.849 0.000 0.507 45 E N 0.549 120.823 120.200 0.123 0.000 2.047 45 E HA -0.295 nan 4.350 nan 0.000 0.191 45 E C 2.598 179.330 176.600 0.219 0.000 0.987 45 E CA 3.357 59.876 56.400 0.199 0.000 0.799 45 E CB -0.118 29.669 29.700 0.147 0.000 0.752 45 E HN -0.509 7.759 8.360 0.054 0.124 0.449 46 L N -2.280 119.036 121.223 0.156 0.000 2.217 46 L HA -0.251 nan 4.340 nan 0.000 0.211 46 L C 2.112 179.085 176.870 0.173 0.000 1.107 46 L CA 2.390 57.319 54.840 0.148 0.000 0.783 46 L CB -0.042 42.074 42.059 0.095 0.000 0.919 46 L HN -0.486 7.805 8.230 0.103 0.000 0.442 47 F N -0.364 119.611 119.950 0.041 0.000 2.146 47 F HA -0.263 nan 4.527 nan 0.000 0.298 47 F C 1.015 176.855 175.800 0.068 0.000 1.096 47 F CA 2.874 60.905 58.000 0.052 0.000 1.275 47 F CB 0.662 39.704 39.000 0.069 0.000 1.008 47 F HN -0.054 8.400 8.300 0.300 0.027 0.480 48 S N -0.627 115.136 115.700 0.106 0.000 2.436 48 S HA -0.223 nan 4.470 nan 0.000 0.228 48 S C 1.723 176.250 174.600 -0.121 0.000 1.014 48 S CA 3.388 61.590 58.200 0.002 0.000 0.950 48 S CB -0.288 63.007 63.200 0.158 0.000 0.784 48 S HN -0.359 8.101 8.310 0.249 0.000 0.504 49 R N 0.983 121.465 120.500 -0.030 0.000 2.083 49 R HA -0.240 nan 4.340 nan 0.000 0.237 49 R C -0.688 175.549 176.300 -0.105 0.000 1.137 49 R CA 5.439 61.503 56.100 -0.059 0.000 0.951 49 R CB -2.163 28.253 30.300 0.193 0.000 0.851 49 R HN -0.586 7.734 8.270 0.083 0.000 0.434 50 P HA -0.148 nan 4.420 nan 0.000 0.217 50 P C 1.590 178.819 177.300 -0.119 0.000 1.150 50 P CA 2.992 66.041 63.100 -0.086 0.000 0.832 50 P CB -0.548 31.098 31.700 -0.090 0.000 0.787 51 I N -2.421 118.049 120.570 -0.168 0.000 2.179 51 I HA -0.472 nan 4.170 nan 0.000 0.242 51 I C 1.919 177.950 176.117 -0.144 0.000 1.088 51 I CA 3.755 64.960 61.300 -0.158 0.000 1.357 51 I CB -0.297 37.593 38.000 -0.183 0.000 1.051 51 I HN -0.961 7.113 8.210 -0.199 0.017 0.409 52 I N -0.515 119.929 120.570 -0.210 0.000 2.179 52 I HA -0.665 nan 4.170 nan 0.000 0.242 52 I C 1.775 177.800 176.117 -0.153 0.000 1.088 52 I CA 4.742 65.897 61.300 -0.242 0.000 1.357 52 I CB -0.359 37.330 38.000 -0.518 0.000 1.051 52 I HN 0.055 8.115 8.210 -0.250 0.000 0.409 53 N N -1.563 117.061 118.700 -0.126 0.000 2.309 53 N HA -0.326 nan 4.740 nan 0.000 0.182 53 N C 2.096 177.590 175.510 -0.026 0.000 1.018 53 N CA 3.497 56.518 53.050 -0.049 0.000 0.876 53 N CB 0.084 38.562 38.487 -0.016 0.000 0.972 53 N HN -0.186 8.102 8.380 -0.154 0.000 0.434 54 K N 0.802 121.178 120.400 -0.039 0.000 2.001 54 K HA -0.228 nan 4.320 nan 0.000 0.208 54 K C 2.246 178.851 176.600 0.009 0.000 1.048 54 K CA 2.817 59.092 56.287 -0.020 0.000 0.932 54 K CB -0.233 32.245 32.500 -0.036 0.000 0.715 54 K HN -0.473 7.626 8.250 -0.064 0.113 0.437 55 I N -1.630 118.946 120.570 0.010 0.000 2.315 55 I HA -0.326 nan 4.170 nan 0.000 0.248 55 I C 2.268 178.471 176.117 0.144 0.000 1.117 55 I CA 1.682 63.027 61.300 0.075 0.000 1.404 55 I CB -1.250 36.770 38.000 0.033 0.000 1.071 55 I HN -0.400 7.794 8.210 -0.026 0.000 0.419 56 A N -1.683 121.171 122.820 0.057 0.000 1.877 56 A HA -0.370 nan 4.320 nan 0.000 0.216 56 A C 1.955 179.641 177.584 0.170 0.000 1.186 56 A CA 3.415 55.499 52.037 0.080 0.000 0.620 56 A CB -0.853 18.158 19.000 0.017 0.000 0.822 56 A HN 0.207 8.359 8.150 0.004 0.000 0.443 57 E N -1.208 119.048 120.200 0.094 0.000 2.058 57 E HA -0.330 nan 4.350 nan 0.000 0.194 57 E C 2.666 179.307 176.600 0.069 0.000 0.997 57 E CA 2.681 59.121 56.400 0.067 0.000 0.801 57 E CB -0.942 28.774 29.700 0.027 0.000 0.746 57 E HN -0.365 8.029 8.360 0.058 0.000 0.450 58 K N -1.768 118.669 120.400 0.062 0.000 2.089 58 K HA -0.295 nan 4.320 nan 0.000 0.210 58 K C 1.662 178.216 176.600 -0.077 0.000 1.048 58 K CA 2.647 58.916 56.287 -0.029 0.000 0.926 58 K CB -0.028 32.439 32.500 -0.056 0.000 0.714 58 K HN -0.441 7.852 8.250 0.071 0.000 0.448 59 H N -4.072 115.060 119.070 0.103 0.000 2.517 59 H HA 0.211 nan 4.556 nan 0.000 0.282 59 H C -0.116 175.304 175.328 0.154 0.000 1.023 59 H CA -0.504 55.648 56.048 0.174 0.000 1.169 59 H CB 0.296 30.235 29.762 0.294 0.000 1.454 59 H HN -0.658 7.689 8.280 0.337 0.136 0.556 60 G N -1.021 107.869 108.800 0.150 0.000 2.160 60 G HA2 -0.459 nan 3.960 nan 0.000 0.251 60 G HA3 -0.459 nan 3.960 nan 0.000 0.251 60 G C -0.871 173.974 174.900 -0.093 0.000 1.008 60 G CA 0.691 45.789 45.100 -0.003 0.000 0.724 60 G HN -0.019 8.159 8.290 0.127 0.187 0.514 61 Y N -1.830 118.448 120.300 -0.037 0.000 2.387 61 Y HA 0.088 nan 4.550 nan 0.000 0.330 61 Y C -0.741 175.057 175.900 -0.170 0.000 1.133 61 Y CA 0.110 58.142 58.100 -0.113 0.000 1.152 61 Y CB 2.055 40.474 38.460 -0.068 0.000 1.215 61 Y HN -0.528 7.915 8.280 0.314 0.026 0.466 62 I N 4.458 124.921 120.570 -0.178 0.000 2.440 62 I HA 0.112 nan 4.170 nan 0.000 0.294 62 I C -1.226 174.812 176.117 -0.131 0.000 0.995 62 I CA -1.527 59.619 61.300 -0.256 0.000 1.306 62 I CB 1.282 38.939 38.000 -0.571 0.000 1.407 62 I HN 0.950 8.848 8.210 -0.330 0.115 0.501 63 V N 6.597 126.510 119.914 -0.001 0.000 2.513 63 V HA 0.425 nan 4.120 nan 0.000 0.299 63 V C -1.536 174.655 176.094 0.163 0.000 1.035 63 V CA -1.858 60.508 62.300 0.109 0.000 0.889 63 V CB 0.951 32.849 31.823 0.125 0.000 0.988 63 V HN 0.154 8.344 8.190 0.000 0.000 0.440 64 E N 6.587 126.929 120.200 0.238 0.000 2.275 64 E HA 0.364 nan 4.350 nan 0.000 0.270 64 E C -1.620 175.069 176.600 0.149 0.000 0.882 64 E CA -1.376 55.157 56.400 0.223 0.000 0.758 64 E CB 3.898 33.797 29.700 0.332 0.000 1.195 64 E HN 0.641 9.065 8.360 0.271 0.098 0.419 65 E N 5.767 125.999 120.200 0.053 0.000 2.227 65 E HA 0.318 nan 4.350 nan 0.000 0.268 65 E C -2.284 174.284 176.600 -0.052 0.000 0.990 65 E CA -2.921 53.424 56.400 -0.091 0.000 0.856 65 E CB 0.574 30.183 29.700 -0.152 0.000 1.159 65 E HN 0.301 8.704 8.360 0.071 0.000 0.401 66 P HA 0.019 nan 4.420 nan 0.000 0.271 66 P C -1.180 176.075 177.300 -0.074 0.000 1.216 66 P CA 0.227 63.296 63.100 -0.052 0.000 0.776 66 P CB 0.531 32.211 31.700 -0.033 0.000 0.881 67 K N 1.402 121.752 120.400 -0.084 0.000 2.099 67 K HA -0.040 nan 4.320 nan 0.000 0.203 67 K C 0.407 176.916 176.600 -0.152 0.000 1.047 67 K CA 1.183 57.414 56.287 -0.093 0.000 0.963 67 K CB -0.067 32.390 32.500 -0.072 0.000 0.759 67 K HN 0.379 8.587 8.250 -0.070 0.000 0.451 68 Q N -0.424 119.205 119.800 -0.284 0.000 2.286 68 Q HA 0.036 nan 4.340 nan 0.000 0.257 68 Q C 0.915 176.728 176.000 -0.311 0.000 0.941 68 Q CA -0.330 55.237 55.803 -0.394 0.000 0.912 68 Q CB -0.061 28.210 28.738 -0.778 0.000 1.192 68 Q HN -0.114 7.973 8.270 -0.305 0.000 0.410 69 Q N 2.982 122.677 119.800 -0.175 0.000 2.364 69 Q HA -0.194 nan 4.340 nan 0.000 0.207 69 Q C -0.284 175.695 176.000 -0.034 0.000 0.970 69 Q CA 1.802 57.551 55.803 -0.089 0.000 0.888 69 Q CB 0.031 28.734 28.738 -0.059 0.000 0.951 69 Q HN 0.595 8.771 8.270 -0.157 0.000 0.469 70 N N -3.448 115.242 118.700 -0.017 0.000 2.535 70 N HA 0.098 nan 4.740 nan 0.000 0.294 70 N C -1.496 174.183 175.510 0.282 0.000 1.408 70 N CA -0.625 52.486 53.050 0.101 0.000 0.927 70 N CB -0.623 37.917 38.487 0.088 0.000 1.276 70 N HN -0.357 7.936 8.380 -0.094 0.031 0.505 71 H N 0.118 119.210 119.070 0.037 0.000 2.472 71 H HA 0.264 nan 4.556 nan 0.000 0.338 71 H C -1.433 173.932 175.328 0.061 0.000 1.133 71 H CA -0.993 55.087 56.048 0.053 0.000 1.216 71 H CB 1.590 31.354 29.762 0.003 0.000 1.497 71 H HN -0.625 7.672 8.280 0.146 0.071 0.500 72 Y N 5.605 125.896 120.300 -0.016 0.000 2.320 72 Y HA 0.317 nan 4.550 nan 0.000 0.324 72 Y C -2.792 172.979 175.900 -0.215 0.000 1.190 72 Y CA -1.950 56.061 58.100 -0.149 0.000 1.215 72 Y CB 1.470 39.714 38.460 -0.360 0.000 1.221 72 Y HN 0.413 8.799 8.280 0.177 0.000 0.486 73 P HA 0.372 nan 4.420 nan 0.000 0.317 73 P C -1.020 176.026 177.300 -0.423 0.000 1.301 73 P CA -1.240 61.214 63.100 -1.076 0.000 0.799 73 P CB 2.609 33.444 31.700 -1.442 0.000 1.344 74 D N -0.765 119.442 120.400 -0.323 0.000 2.117 74 D HA -0.018 nan 4.640 nan 0.000 0.198 74 D C 0.452 176.306 176.300 -0.742 0.000 0.982 74 D CA 2.956 56.694 54.000 -0.436 0.000 0.828 74 D CB 0.949 41.586 40.800 -0.273 0.000 0.967 74 D HN -0.151 8.250 8.370 -0.273 -0.195 0.464 75 F N -2.702 117.205 119.950 -0.073 0.000 2.556 75 F HA 0.197 nan 4.527 nan 0.000 0.314 75 F C -1.646 174.151 175.800 -0.004 0.000 1.106 75 F CA -0.951 57.040 58.000 -0.015 0.000 0.911 75 F CB 3.854 42.857 39.000 0.006 0.000 1.190 75 F HN -0.318 7.992 8.300 0.016 0.000 0.448 76 T N 5.266 119.974 114.554 0.256 0.000 2.786 76 T HA 0.631 nan 4.350 nan 0.000 0.283 76 T C -1.685 173.196 174.700 0.301 0.000 0.992 76 T CA -0.125 62.162 62.100 0.311 0.000 0.954 76 T CB 0.823 69.959 68.868 0.448 0.000 0.934 76 T HN 0.932 9.219 8.240 0.262 0.110 0.440 77 L N 7.617 128.960 121.223 0.200 0.000 2.329 77 L HA 0.853 nan 4.340 nan 0.000 0.279 77 L C -2.011 175.037 176.870 0.298 0.000 1.014 77 L CA -1.088 53.837 54.840 0.142 0.000 0.814 77 L CB 2.276 44.278 42.059 -0.095 0.000 1.257 77 L HN 0.704 9.017 8.230 0.139 0.000 0.424 78 Y N -1.609 118.840 120.300 0.248 0.000 2.662 78 Y HA 0.386 nan 4.550 nan 0.000 0.334 78 Y C -2.570 173.326 175.900 -0.006 0.000 1.185 78 Y CA -1.694 56.501 58.100 0.158 0.000 1.074 78 Y CB 2.297 40.696 38.460 -0.101 0.000 1.330 78 Y HN 0.615 8.878 8.280 -0.028 0.000 0.458 79 K N 0.737 121.031 120.400 -0.177 0.000 2.185 79 K HA 0.381 nan 4.320 nan 0.000 0.269 79 K C -1.492 175.089 176.600 -0.031 0.000 0.987 79 K CA -2.945 53.156 56.287 -0.310 0.000 0.865 79 K CB -0.065 32.176 32.500 -0.432 0.000 1.090 79 K HN 0.559 8.780 8.250 -0.048 0.000 0.450 80 P HA -0.202 nan 4.420 nan 0.000 0.222 80 P C -0.285 177.037 177.300 0.038 0.000 1.142 80 P CA 2.284 65.447 63.100 0.103 0.000 0.788 80 P CB -0.227 31.491 31.700 0.031 0.000 0.767 81 S N -2.664 113.023 115.700 -0.022 0.000 2.377 81 S HA -0.140 nan 4.470 nan 0.000 0.223 81 S C 0.615 175.191 174.600 -0.041 0.000 1.030 81 S CA 1.201 59.379 58.200 -0.038 0.000 0.970 81 S CB 0.256 63.419 63.200 -0.061 0.000 0.830 81 S HN 0.191 8.406 8.310 -0.059 0.060 0.473 82 E N 2.033 122.205 120.200 -0.048 0.000 2.400 82 E HA 0.518 nan 4.350 nan 0.000 0.232 82 E C -1.786 174.771 176.600 -0.072 0.000 0.988 82 E CA -2.415 53.951 56.400 -0.057 0.000 0.823 82 E CB 0.260 29.923 29.700 -0.061 0.000 1.246 82 E HN -0.655 7.673 8.360 -0.053 0.000 0.441 83 P HA -0.145 nan 4.420 nan 0.000 0.219 83 P C -0.181 176.938 177.300 -0.301 0.000 1.146 83 P CA 2.011 64.962 63.100 -0.249 0.000 0.808 83 P CB 0.078 31.644 31.700 -0.223 0.000 0.779 84 N N -4.658 113.924 118.700 -0.197 0.000 2.235 84 N HA 0.016 nan 4.740 nan 0.000 0.209 84 N C -0.752 174.658 175.510 -0.167 0.000 1.122 84 N CA 0.492 53.428 53.050 -0.191 0.000 0.845 84 N CB -0.047 38.367 38.487 -0.122 0.000 1.004 84 N HN 0.191 8.444 8.380 -0.143 0.042 0.499 85 K N -0.832 119.478 120.400 -0.149 0.000 3.167 85 K HA 0.230 nan 4.320 nan 0.000 0.208 85 K C -1.164 175.376 176.600 -0.100 0.000 1.159 85 K CA -1.390 54.837 56.287 -0.101 0.000 1.018 85 K CB -0.564 31.912 32.500 -0.040 0.000 0.927 85 K HN -0.646 7.443 8.250 -0.150 0.070 0.476 86 K N -0.173 120.083 120.400 -0.239 0.000 2.237 86 K HA 0.098 nan 4.320 nan 0.000 0.270 86 K C -1.007 175.479 176.600 -0.190 0.000 1.015 86 K CA 0.073 56.198 56.287 -0.270 0.000 0.949 86 K CB 1.518 33.571 32.500 -0.744 0.000 0.976 86 K HN -0.208 7.779 8.250 -0.326 0.067 0.472 87 I N 0.861 121.364 120.570 -0.112 0.000 2.530 87 I HA 0.513 nan 4.170 nan 0.000 0.297 87 I C -1.843 174.238 176.117 -0.059 0.000 1.011 87 I CA -1.634 59.505 61.300 -0.268 0.000 1.107 87 I CB 3.090 40.720 38.000 -0.615 0.000 1.285 87 I HN 0.648 8.839 8.210 -0.032 0.000 0.436 88 A N 6.487 129.202 122.820 -0.175 0.000 2.303 88 A HA 0.945 nan 4.320 nan 0.000 0.320 88 A C -2.103 175.410 177.584 -0.117 0.000 1.192 88 A CA -1.798 50.148 52.037 -0.151 0.000 0.821 88 A CB 1.938 20.801 19.000 -0.228 0.000 1.188 88 A HN 0.587 8.507 8.150 -0.383 0.000 0.492 89 I N 2.142 122.695 120.570 -0.027 0.000 2.466 89 I HA 0.545 nan 4.170 nan 0.000 0.289 89 I C -2.101 174.094 176.117 0.131 0.000 1.026 89 I CA -1.110 60.269 61.300 0.132 0.000 1.078 89 I CB 2.412 40.542 38.000 0.216 0.000 1.249 89 I HN 0.682 8.873 8.210 -0.031 0.000 0.429 90 D N 6.408 126.897 120.400 0.149 0.000 2.498 90 D HA 0.678 nan 4.640 nan 0.000 0.247 90 D C -1.648 174.751 176.300 0.166 0.000 1.070 90 D CA -1.237 52.851 54.000 0.146 0.000 0.842 90 D CB 3.632 44.554 40.800 0.203 0.000 1.361 90 D HN 0.437 8.918 8.370 0.185 0.000 0.484 91 I N 3.485 124.171 120.570 0.194 0.000 2.336 91 I HA 0.415 nan 4.170 nan 0.000 0.292 91 I C -0.548 175.680 176.117 0.185 0.000 0.991 91 I CA -0.482 60.941 61.300 0.204 0.000 1.227 91 I CB 1.464 39.648 38.000 0.307 0.000 1.366 91 I HN 0.427 9.142 8.210 0.194 -0.388 0.466 92 K N 6.733 127.215 120.400 0.137 0.000 2.375 92 K HA 0.496 nan 4.320 nan 0.000 0.249 92 K C -2.027 174.806 176.600 0.388 0.000 0.942 92 K CA -2.362 54.056 56.287 0.218 0.000 0.806 92 K CB 4.133 36.695 32.500 0.104 0.000 1.227 92 K HN 0.571 8.846 8.250 0.041 0.000 0.430 93 T N 2.531 117.377 114.554 0.486 0.000 2.909 93 T HA 0.737 nan 4.350 nan 0.000 0.299 93 T C -1.436 173.455 174.700 0.319 0.000 1.073 93 T CA -0.833 61.563 62.100 0.494 0.000 0.999 93 T CB 2.843 71.999 68.868 0.481 0.000 1.098 93 T HN 0.274 8.768 8.240 0.423 0.000 0.477 94 T N 3.509 118.142 114.554 0.131 0.000 2.739 94 T HA 0.550 nan 4.350 nan 0.000 0.303 94 T C -2.879 171.626 174.700 -0.326 0.000 1.389 94 T CA -0.826 61.171 62.100 -0.171 0.000 1.001 94 T CB 2.798 71.286 68.868 -0.633 0.000 1.436 94 T HN 0.191 8.560 8.240 0.215 0.000 0.500 95 Y N -1.469 118.529 120.300 -0.503 0.000 2.665 95 Y HA 1.006 nan 4.550 nan 0.000 0.336 95 Y C -2.120 173.551 175.900 -0.383 0.000 1.085 95 Y CA -3.165 54.468 58.100 -0.779 0.000 1.096 95 Y CB 2.875 40.655 38.460 -1.134 0.000 1.301 95 Y HN 0.154 7.982 8.280 -0.753 0.000 0.493 96 T N -2.922 111.424 114.554 -0.345 0.000 2.906 96 T HA 0.397 nan 4.350 nan 0.000 0.295 96 T C -1.849 172.911 174.700 0.099 0.000 1.075 96 T CA -1.883 60.104 62.100 -0.189 0.000 1.005 96 T CB 2.989 71.788 68.868 -0.115 0.000 1.136 96 T HN 0.408 8.526 8.240 -0.204 0.000 0.498 103 I N -2.145 118.393 120.570 -0.054 0.000 3.170 103 I HA 0.667 nan 4.170 nan 0.000 0.312 103 I C -2.383 173.775 176.117 0.068 0.000 1.085 103 I CA -2.029 59.208 61.300 -0.104 0.000 0.999 103 I CB 3.286 41.110 38.000 -0.293 0.000 1.233 103 I HN 0.874 8.993 8.210 0.009 0.096 0.467 104 K N -3.089 117.232 120.400 -0.131 0.000 2.546 104 K HA 0.436 nan 4.320 nan 0.000 0.264 104 K C -1.924 174.541 176.600 -0.224 0.000 0.937 104 K CA -0.779 55.551 56.287 0.073 0.000 0.833 104 K CB 3.332 35.936 32.500 0.173 0.000 1.378 104 K HN -0.025 7.997 8.250 -0.379 0.000 0.432 105 F N -0.346 119.709 119.950 0.176 0.000 2.618 105 F HA 0.367 nan 4.527 nan 0.000 0.332 105 F C -0.934 174.941 175.800 0.125 0.000 1.061 105 F CA -1.480 56.598 58.000 0.131 0.000 0.974 105 F CB 3.974 43.064 39.000 0.149 0.000 1.310 105 F HN 0.508 9.111 8.300 0.505 0.000 0.491 106 T N -1.283 113.454 114.554 0.306 0.000 2.772 106 T HA 0.433 nan 4.350 nan 0.000 0.288 106 T C 0.289 175.103 174.700 0.190 0.000 0.994 106 T CA -1.038 61.175 62.100 0.188 0.000 0.951 106 T CB 0.214 69.166 68.868 0.140 0.000 0.933 106 T HN 0.263 8.714 8.240 0.353 0.000 0.447 107 L N 3.676 124.974 121.223 0.126 0.000 2.728 107 L HA 0.272 nan 4.340 nan 0.000 0.235 107 L C -0.826 176.093 176.870 0.080 0.000 1.197 107 L CA -0.882 54.026 54.840 0.113 0.000 0.992 107 L CB -1.010 41.104 42.059 0.092 0.000 1.263 107 L HN 0.828 8.998 8.230 0.078 0.107 0.484 108 G N -2.976 105.863 108.800 0.065 0.000 2.612 108 G HA2 -0.269 nan 3.960 nan 0.000 0.686 108 G HA3 -0.269 nan 3.960 nan 0.000 0.686 108 G C -1.789 173.069 174.900 -0.070 0.000 1.274 108 G CA -0.834 44.295 45.100 0.049 0.000 0.849 108 G HN -0.681 7.806 8.290 0.071 -0.154 0.595 109 G N -1.058 107.663 108.800 -0.132 0.000 2.476 109 G HA2 0.267 nan 3.960 nan 0.000 0.269 109 G HA3 0.267 nan 3.960 nan 0.000 0.269 109 G C -0.142 174.562 174.900 -0.328 0.000 1.195 109 G CA -0.967 43.978 45.100 -0.258 0.000 0.843 109 G HN 0.243 8.488 8.290 -0.075 0.000 0.545 110 Y N -4.091 116.051 120.300 -0.263 0.000 2.485 110 Y HA 0.244 nan 4.550 nan 0.000 0.260 110 Y C -0.463 175.323 175.900 -0.190 0.000 1.173 110 Y CA -1.408 56.548 58.100 -0.240 0.000 1.252 110 Y CB 0.290 38.739 38.460 -0.018 0.000 1.123 110 Y HN -0.236 7.643 8.280 -0.668 0.000 0.524 111 T N -5.136 109.248 114.554 -0.284 0.000 3.085 111 T HA 0.185 nan 4.350 nan 0.000 0.264 111 T C 0.223 174.772 174.700 -0.253 0.000 1.019 111 T CA -1.368 60.615 62.100 -0.194 0.000 0.910 111 T CB -0.968 67.776 68.868 -0.206 0.000 1.059 111 T HN 0.104 8.033 8.240 -0.432 0.052 0.542 112 S N 1.133 116.590 115.700 -0.406 0.000 3.757 112 S HA 0.192 nan 4.470 nan 0.000 0.190 112 S C 1.528 175.838 174.600 -0.483 0.000 0.948 112 S CA -0.109 57.848 58.200 -0.405 0.000 1.592 112 S CB 1.568 64.555 63.200 -0.355 0.000 0.656 112 S HN -0.754 7.198 8.310 -0.511 0.052 0.640 113 F N -0.714 119.091 119.950 -0.242 0.000 2.287 113 F HA -0.214 nan 4.527 nan 0.000 0.301 113 F C 0.671 176.123 175.800 -0.580 0.000 1.069 113 F CA 1.723 59.544 58.000 -0.298 0.000 1.372 113 F CB -0.650 38.224 39.000 -0.211 0.000 1.056 113 F HN -0.156 7.721 8.300 -0.704 0.000 0.523 114 I N -6.181 113.797 120.570 -0.987 0.000 2.617 114 I HA -0.170 nan 4.170 nan 0.000 0.256 114 I C 1.153 176.995 176.117 -0.458 0.000 1.167 114 I CA 2.102 62.884 61.300 -0.863 0.000 1.469 114 I CB 0.294 37.884 38.000 -0.683 0.000 1.098 114 I HN -0.492 6.890 8.210 -1.312 0.041 0.436 115 R N -2.203 118.096 120.500 -0.335 0.000 2.265 115 R HA 0.020 nan 4.340 nan 0.000 0.194 115 R C -0.014 176.212 176.300 -0.124 0.000 0.931 115 R CA 1.061 57.059 56.100 -0.171 0.000 1.032 115 R CB 0.834 31.065 30.300 -0.116 0.000 0.980 115 R HN -0.260 7.652 8.270 -0.404 0.116 0.497 116 N N -0.295 118.319 118.700 -0.143 0.000 2.581 116 N HA 0.150 nan 4.740 nan 0.000 0.279 116 N C -0.841 174.667 175.510 -0.004 0.000 1.124 116 N CA -0.899 52.119 53.050 -0.054 0.000 0.833 116 N CB 1.082 39.546 38.487 -0.038 0.000 1.338 116 N HN -0.134 7.914 8.380 -0.221 0.200 0.533 117 N N 6.601 125.327 118.700 0.044 0.000 2.228 117 N HA -0.452 nan 4.740 nan 0.000 0.199 117 N C 0.378 176.002 175.510 0.189 0.000 0.985 117 N CA 3.021 56.161 53.050 0.150 0.000 0.909 117 N CB 0.439 39.018 38.487 0.154 0.000 1.020 117 N HN 0.657 9.056 8.380 0.031 0.000 0.472 118 T N -9.513 105.113 114.554 0.121 0.000 3.170 118 T HA 0.278 nan 4.350 nan 0.000 0.288 118 T C -0.613 174.120 174.700 0.056 0.000 0.992 118 T CA -1.138 61.024 62.100 0.104 0.000 0.909 118 T CB 0.061 68.977 68.868 0.080 0.000 1.133 118 T HN -0.694 7.749 8.240 0.083 -0.153 0.530 119 K N 1.429 121.866 120.400 0.061 0.000 2.310 119 K HA 0.066 nan 4.320 nan 0.000 0.290 119 K C -1.473 175.153 176.600 0.043 0.000 1.077 119 K CA -0.568 55.737 56.287 0.030 0.000 0.922 119 K CB -0.972 31.529 32.500 0.001 0.000 1.057 119 K HN -0.032 8.155 8.250 0.075 0.108 0.479 120 N N -0.665 117.987 118.700 -0.081 0.000 2.756 120 N HA -0.455 nan 4.740 nan 0.000 0.248 120 N C -1.827 173.511 175.510 -0.287 0.000 1.062 120 N CA 1.260 54.186 53.050 -0.207 0.000 0.696 120 N CB -1.182 37.360 38.487 0.092 0.000 0.946 120 N HN 0.270 8.598 8.380 -0.086 0.000 0.548 121 I N -4.505 115.797 120.570 -0.447 0.000 2.802 121 I HA 0.368 nan 4.170 nan 0.000 0.298 121 I C -1.366 174.618 176.117 -0.221 0.000 1.176 121 I CA -1.613 59.553 61.300 -0.223 0.000 1.025 121 I CB 2.600 40.568 38.000 -0.054 0.000 1.243 121 I HN -0.777 7.143 8.210 -0.483 0.000 0.424 122 V N 6.413 126.290 119.914 -0.062 0.000 2.407 122 V HA -0.234 nan 4.120 nan 0.000 0.248 122 V C -0.531 175.377 176.094 -0.309 0.000 1.055 122 V CA 2.509 64.744 62.300 -0.108 0.000 1.049 122 V CB -0.126 31.655 31.823 -0.069 0.000 0.662 122 V HN 0.383 8.557 8.190 -0.026 0.000 0.455 123 Y N -3.996 116.440 120.300 0.225 0.000 2.553 123 Y HA 0.425 nan 4.550 nan 0.000 0.347 123 Y C -2.523 173.535 175.900 0.263 0.000 1.019 123 Y CA -4.174 54.017 58.100 0.151 0.000 1.032 123 Y CB 1.898 40.335 38.460 -0.038 0.000 1.284 123 Y HN -0.832 7.711 8.280 0.439 0.000 0.466 124 P HA -0.063 nan 4.420 nan 0.000 0.264 124 P C -0.295 177.272 177.300 0.446 0.000 1.183 124 P CA 0.047 63.331 63.100 0.307 0.000 0.763 124 P CB 0.316 32.135 31.700 0.198 0.000 0.807 125 F N 6.300 126.441 119.950 0.318 0.000 2.147 125 F HA -0.508 nan 4.527 nan 0.000 0.301 125 F C 0.808 176.836 175.800 0.380 0.000 1.084 125 F CA 3.714 61.952 58.000 0.396 0.000 1.268 125 F CB 0.359 39.541 39.000 0.305 0.000 1.009 125 F HN 0.787 9.302 8.300 0.535 0.106 0.486 126 D N -3.417 117.172 120.400 0.316 0.000 2.350 126 D HA -0.330 nan 4.640 nan 0.000 0.216 126 D C 1.247 177.555 176.300 0.013 0.000 0.968 126 D CA 2.025 56.104 54.000 0.132 0.000 0.894 126 D CB -1.003 39.885 40.800 0.145 0.000 0.909 126 D HN -0.378 8.421 8.370 0.387 -0.198 0.520 127 Q N -3.929 115.858 119.800 -0.021 0.000 2.403 127 Q HA -0.013 nan 4.340 nan 0.000 0.203 127 Q C -0.033 175.737 176.000 -0.384 0.000 0.932 127 Q CA 0.310 55.979 55.803 -0.223 0.000 0.945 127 Q CB 0.739 29.276 28.738 -0.334 0.000 1.045 127 Q HN -0.445 7.713 8.270 0.085 0.162 0.511 128 Y N -0.996 119.196 120.300 -0.180 0.000 2.353 128 Y HA 0.056 nan 4.550 nan 0.000 0.340 128 Y C 0.126 175.813 175.900 -0.355 0.000 0.972 128 Y CA 0.116 58.041 58.100 -0.292 0.000 1.157 128 Y CB 0.473 38.750 38.460 -0.306 0.000 1.157 128 Y HN -0.584 7.533 8.280 0.014 0.172 0.495 129 I N -0.074 120.376 120.570 -0.200 0.000 3.645 129 I HA 0.132 nan 4.170 nan 0.000 0.300 129 I C -0.479 175.521 176.117 -0.196 0.000 1.260 129 I CA -0.175 61.029 61.300 -0.160 0.000 1.365 129 I CB 0.627 38.566 38.000 -0.102 0.000 1.077 129 I HN 0.269 8.353 8.210 -0.209 0.000 0.439 130 A N -0.048 122.547 122.820 -0.374 0.000 2.515 130 A HA 0.381 nan 4.320 nan 0.000 0.298 130 A C -2.236 174.939 177.584 -0.682 0.000 1.059 130 A CA -0.556 51.236 52.037 -0.408 0.000 0.698 130 A CB 3.061 21.753 19.000 -0.513 0.000 1.289 130 A HN -0.806 7.096 8.150 -0.413 0.000 0.404 131 H N 0.523 119.557 119.070 -0.060 0.000 3.036 131 H HA 0.552 nan 4.556 nan 0.000 0.295 131 H C -1.588 173.867 175.328 0.212 0.000 1.124 131 H CA -1.298 54.782 56.048 0.054 0.000 1.507 131 H CB 1.337 31.225 29.762 0.211 0.000 1.591 131 H HN 0.614 8.925 8.280 0.052 0.000 0.510 132 W N 1.617 122.996 121.300 0.131 0.000 2.449 132 W HA 0.627 nan 4.660 nan 0.000 0.331 132 W C -1.290 175.267 176.519 0.062 0.000 1.119 132 W CA -2.666 54.717 57.345 0.064 0.000 1.240 132 W CB 1.762 31.222 29.460 0.001 0.000 1.251 132 W HN 1.172 9.266 8.180 0.019 0.097 0.576 133 I N 1.828 122.548 120.570 0.251 0.000 2.382 133 I HA 0.509 nan 4.170 nan 0.000 0.286 133 I C -1.175 174.890 176.117 -0.085 0.000 1.002 133 I CA -1.938 59.414 61.300 0.086 0.000 1.135 133 I CB 1.063 39.093 38.000 0.050 0.000 1.288 133 I HN 1.012 9.363 8.210 0.235 0.000 0.448 134 I N 8.312 128.801 120.570 -0.134 0.000 2.312 134 I HA 0.255 nan 4.170 nan 0.000 0.291 134 I C -1.390 174.379 176.117 -0.580 0.000 1.031 134 I CA -0.786 60.312 61.300 -0.336 0.000 1.293 134 I CB 0.704 38.610 38.000 -0.157 0.000 1.403 134 I HN 0.788 8.987 8.210 -0.020 0.000 0.484 135 G N 6.329 114.382 108.800 -1.244 0.000 2.416 135 G HA2 0.706 nan 3.960 nan 0.000 0.329 135 G HA3 0.706 nan 3.960 nan 0.000 0.329 135 G C -2.564 171.792 174.900 -0.907 0.000 1.173 135 G CA -1.651 42.674 45.100 -1.292 0.000 0.929 135 G HN 0.354 7.696 8.290 -1.579 0.000 0.475 136 Y N 2.228 122.379 120.300 -0.248 0.000 2.376 136 Y HA 0.591 nan 4.550 nan 0.000 0.340 136 Y C -1.276 174.621 175.900 -0.004 0.000 0.965 136 Y CA -1.019 56.939 58.100 -0.237 0.000 1.078 136 Y CB 4.005 42.182 38.460 -0.473 0.000 1.193 136 Y HN 0.443 8.830 8.280 0.180 0.000 0.452 137 V N 1.034 120.992 119.914 0.074 0.000 2.588 137 V HA 0.693 nan 4.120 nan 0.000 0.304 137 V C -1.826 174.285 176.094 0.027 0.000 1.042 137 V CA -2.264 60.050 62.300 0.024 0.000 0.877 137 V CB 1.363 33.164 31.823 -0.036 0.000 0.996 137 V HN 0.897 9.064 8.190 -0.039 0.000 0.425 138 Y N 2.862 123.197 120.300 0.059 0.000 2.485 138 Y HA 0.698 nan 4.550 nan 0.000 0.345 138 Y C -1.590 174.395 175.900 0.143 0.000 0.998 138 Y CA -3.503 54.649 58.100 0.086 0.000 1.059 138 Y CB 2.288 40.871 38.460 0.205 0.000 1.234 138 Y HN 0.011 8.169 8.280 -0.203 0.000 0.461 139 T N 4.143 118.862 114.554 0.274 0.000 2.767 139 T HA 0.415 nan 4.350 nan 0.000 0.288 139 T C -0.777 174.148 174.700 0.375 0.000 0.963 139 T CA -0.039 62.186 62.100 0.208 0.000 1.019 139 T CB -0.288 68.666 68.868 0.144 0.000 0.923 139 T HN 0.209 8.628 8.240 0.299 0.000 0.468 140 R N 5.767 126.466 120.500 0.331 0.000 2.438 140 R HA 0.550 nan 4.340 nan 0.000 0.287 140 R C -0.497 175.912 176.300 0.182 0.000 1.077 140 R CA -1.359 54.933 56.100 0.321 0.000 1.034 140 R CB 0.278 30.716 30.300 0.229 0.000 0.993 140 R HN 0.242 8.669 8.270 0.262 0.000 0.459 149 K N 0.583 120.929 120.400 -0.090 0.000 2.464 149 K HA 0.301 nan 4.320 nan 0.000 0.253 149 K C -1.193 175.212 176.600 -0.325 0.000 0.933 149 K CA -0.611 55.533 56.287 -0.239 0.000 0.801 149 K CB 2.924 35.208 32.500 -0.360 0.000 1.271 149 K HN -0.419 7.813 8.250 -0.030 0.000 0.430 150 T N -1.347 112.992 114.554 -0.357 0.000 2.874 150 T HA 0.372 nan 4.350 nan 0.000 0.281 150 T C -1.324 173.115 174.700 -0.435 0.000 0.994 150 T CA -0.722 61.155 62.100 -0.372 0.000 1.015 150 T CB 0.636 69.198 68.868 -0.508 0.000 1.028 150 T HN 0.085 8.136 8.240 -0.315 0.000 0.523 151 Y N -1.180 119.002 120.300 -0.196 0.000 2.669 151 Y HA 0.430 nan 4.550 nan 0.000 0.335 151 Y C -1.305 174.526 175.900 -0.114 0.000 1.116 151 Y CA -1.375 56.652 58.100 -0.122 0.000 1.081 151 Y CB 5.184 43.590 38.460 -0.090 0.000 1.297 151 Y HN 0.286 8.544 8.280 -0.036 0.000 0.484 152 N N -2.122 116.646 118.700 0.113 0.000 2.402 152 N HA 0.569 nan 4.740 nan 0.000 0.294 152 N C 1.386 176.923 175.510 0.046 0.000 1.203 152 N CA -1.417 51.658 53.050 0.042 0.000 0.838 152 N CB 2.661 41.156 38.487 0.014 0.000 1.306 152 N HN -0.187 8.463 8.380 0.179 -0.163 0.510 153 I N -1.438 119.148 120.570 0.025 0.000 2.300 153 I HA -0.559 nan 4.170 nan 0.000 0.252 153 I C 1.371 177.495 176.117 0.013 0.000 1.119 153 I CA 3.807 65.118 61.300 0.017 0.000 1.384 153 I CB -0.540 37.469 38.000 0.015 0.000 1.062 153 I HN 0.600 8.821 8.210 0.020 0.000 0.426 154 N N -1.812 116.899 118.700 0.018 0.000 2.515 154 N HA -0.090 nan 4.740 nan 0.000 0.185 154 N C 0.899 176.420 175.510 0.018 0.000 1.109 154 N CA 1.713 54.772 53.050 0.015 0.000 0.903 154 N CB -0.125 38.371 38.487 0.014 0.000 0.969 154 N HN -0.515 8.052 8.380 0.021 -0.174 0.450 155 E N -1.597 118.622 120.200 0.032 0.000 2.476 155 E HA 0.198 nan 4.350 nan 0.000 0.196 155 E C 0.654 177.220 176.600 -0.056 0.000 1.029 155 E CA -0.935 55.487 56.400 0.038 0.000 0.896 155 E CB 0.441 30.245 29.700 0.173 0.000 1.012 155 E HN -0.012 8.186 8.360 0.040 0.186 0.475 156 L N -0.385 120.802 121.223 -0.061 0.000 2.064 156 L HA -0.442 nan 4.340 nan 0.000 0.216 156 L C 1.369 178.165 176.870 -0.124 0.000 1.077 156 L CA 3.451 58.230 54.840 -0.101 0.000 0.766 156 L CB -0.218 41.810 42.059 -0.052 0.000 0.890 156 L HN -0.792 7.357 8.230 -0.027 0.064 0.435 157 N N -4.466 114.185 118.700 -0.082 0.000 2.461 157 N HA -0.123 nan 4.740 nan 0.000 0.188 157 N C 0.448 175.904 175.510 -0.090 0.000 1.134 157 N CA 1.596 54.601 53.050 -0.075 0.000 0.878 157 N CB -0.177 38.286 38.487 -0.040 0.000 0.972 157 N HN 0.202 8.532 8.380 -0.056 0.016 0.456 158 E N -2.239 117.888 120.200 -0.122 0.000 2.526 158 E HA 0.129 nan 4.350 nan 0.000 0.208 158 E C 0.504 176.974 176.600 -0.216 0.000 0.997 158 E CA -1.150 55.187 56.400 -0.105 0.000 0.961 158 E CB 1.116 30.808 29.700 -0.013 0.000 1.030 158 E HN -0.168 7.935 8.360 -0.145 0.170 0.483 159 I N 3.988 124.307 120.570 -0.419 0.000 2.517 159 I HA 0.022 nan 4.170 nan 0.000 0.285 159 I C -1.761 174.172 176.117 -0.306 0.000 1.106 159 I CA -2.007 58.924 61.300 -0.614 0.000 1.402 159 I CB -0.014 37.564 38.000 -0.705 0.000 1.399 159 I HN -0.976 7.017 8.210 -0.362 0.000 0.535 160 P HA 0.017 nan 4.420 nan 0.000 0.271 160 P C -1.121 176.054 177.300 -0.210 0.000 1.220 160 P CA -0.412 62.595 63.100 -0.155 0.000 0.768 160 P CB 0.156 31.807 31.700 -0.081 0.000 0.848 161 K N 2.863 123.099 120.400 -0.274 0.000 2.143 161 K HA 0.282 nan 4.320 nan 0.000 0.272 161 K C -0.632 175.708 176.600 -0.435 0.000 1.001 161 K CA -2.347 53.665 56.287 -0.458 0.000 0.915 161 K CB 0.190 32.276 32.500 -0.689 0.000 1.047 161 K HN 0.049 8.155 8.250 -0.241 0.000 0.458 162 P HA -0.024 nan 4.420 nan 0.000 0.249 162 P C -2.427 174.801 177.300 -0.120 0.000 1.241 162 P CA 0.588 63.550 63.100 -0.230 0.000 0.781 162 P CB 0.250 31.847 31.700 -0.171 0.000 1.088 163 Y N -8.022 112.266 120.300 -0.020 0.000 2.504 163 Y HA 0.360 nan 4.550 nan 0.000 0.344 163 Y C -1.458 174.485 175.900 0.072 0.000 1.023 163 Y CA -3.090 55.054 58.100 0.074 0.000 1.020 163 Y CB 2.155 40.670 38.460 0.093 0.000 1.282 163 Y HN -0.853 6.859 8.280 -0.803 0.087 0.454 164 K N 1.774 122.353 120.400 0.299 0.000 2.137 164 K HA 0.036 nan 4.320 nan 0.000 0.202 164 K C 0.145 176.893 176.600 0.246 0.000 1.052 164 K CA 1.360 57.764 56.287 0.195 0.000 0.961 164 K CB 0.819 33.401 32.500 0.137 0.000 0.741 164 K HN 0.735 9.073 8.250 0.328 0.108 0.452 165 G N -3.985 104.985 108.800 0.284 0.000 2.649 165 G HA2 0.186 nan 3.960 nan 0.000 0.290 165 G HA3 0.186 nan 3.960 nan 0.000 0.290 165 G C -2.759 172.187 174.900 0.075 0.000 1.426 165 G CA -0.054 45.144 45.100 0.163 0.000 0.794 165 G HN -0.878 7.611 8.290 0.332 0.000 0.483 166 V N -1.116 118.764 119.914 -0.056 0.000 2.752 166 V HA 0.488 nan 4.120 nan 0.000 0.302 166 V C -1.474 174.514 176.094 -0.177 0.000 1.133 166 V CA -0.440 61.765 62.300 -0.158 0.000 0.919 166 V CB 3.041 34.658 31.823 -0.344 0.000 1.026 166 V HN 0.129 8.291 8.190 -0.047 0.000 0.429 167 K N 6.147 126.411 120.400 -0.226 0.000 2.259 167 K HA 0.685 nan 4.320 nan 0.000 0.252 167 K C -2.581 173.869 176.600 -0.250 0.000 0.936 167 K CA -1.419 54.672 56.287 -0.326 0.000 0.810 167 K CB 3.590 35.640 32.500 -0.750 0.000 1.143 167 K HN 0.851 8.878 8.250 -0.192 0.107 0.427 168 V N 1.497 121.293 119.914 -0.197 0.000 2.962 168 V HA 0.905 nan 4.120 nan 0.000 0.313 168 V C -2.265 173.789 176.094 -0.067 0.000 1.099 168 V CA -2.638 59.408 62.300 -0.424 0.000 0.971 168 V CB 3.496 34.861 31.823 -0.764 0.000 1.028 168 V HN 0.363 8.492 8.190 -0.101 0.000 0.430 169 F N 3.188 123.003 119.950 -0.226 0.000 2.668 169 F HA 0.596 nan 4.527 nan 0.000 0.309 169 F C -3.214 172.435 175.800 -0.251 0.000 1.117 169 F CA -2.221 55.672 58.000 -0.178 0.000 0.951 169 F CB 2.373 41.284 39.000 -0.149 0.000 1.323 169 F HN 0.298 8.073 8.300 -0.875 0.000 0.451 170 L N 1.012 122.251 121.223 0.027 0.000 2.356 170 L HA 0.637 nan 4.340 nan 0.000 0.277 170 L C -2.202 174.637 176.870 -0.051 0.000 0.996 170 L CA -0.887 53.886 54.840 -0.112 0.000 0.822 170 L CB 2.531 44.421 42.059 -0.281 0.000 1.256 170 L HN 0.079 8.336 8.230 0.046 0.000 0.413 171 Q N 4.180 123.973 119.800 -0.010 0.000 2.482 171 Q HA 0.237 nan 4.340 nan 0.000 0.286 171 Q C -2.582 173.402 176.000 -0.026 0.000 1.007 171 Q CA -1.402 54.360 55.803 -0.069 0.000 0.801 171 Q CB 3.933 32.667 28.738 -0.007 0.000 1.455 171 Q HN 0.300 8.584 8.270 0.023 0.000 0.398 172 D N 2.133 122.483 120.400 -0.084 0.000 2.390 172 D HA 0.038 nan 4.640 nan 0.000 0.249 172 D C 0.391 176.652 176.300 -0.065 0.000 1.144 172 D CA 1.821 55.847 54.000 0.044 0.000 0.880 172 D CB 0.812 41.574 40.800 -0.063 0.000 1.182 172 D HN 0.282 8.538 8.370 -0.190 0.000 0.451 173 K N 5.427 125.876 120.400 0.082 0.000 2.044 173 K HA -0.366 nan 4.320 nan 0.000 0.210 173 K C 1.745 178.187 176.600 -0.263 0.000 1.049 173 K CA 3.847 60.128 56.287 -0.010 0.000 0.927 173 K CB 0.121 32.684 32.500 0.105 0.000 0.713 173 K HN 0.607 9.000 8.250 0.240 0.000 0.443 174 W N -6.063 114.944 121.300 -0.488 0.000 2.392 174 W HA -0.198 nan 4.660 nan 0.000 0.279 174 W C 0.412 176.751 176.519 -0.300 0.000 1.225 174 W CA 1.486 58.336 57.345 -0.826 0.000 1.233 174 W CB -0.803 28.323 29.460 -0.556 0.000 1.122 174 W HN -0.194 8.005 8.180 0.031 0.000 0.561 175 V N -1.300 118.091 119.914 -0.871 0.000 2.548 175 V HA -0.328 nan 4.120 nan 0.000 0.249 175 V C 0.844 176.710 176.094 -0.379 0.000 1.055 175 V CA 2.901 64.655 62.300 -0.910 0.000 1.065 175 V CB -0.470 30.776 31.823 -0.962 0.000 0.681 175 V HN -0.640 6.874 8.190 -0.899 0.137 0.462 176 I N -8.732 111.691 120.570 -0.244 0.000 3.941 176 I HA 0.255 nan 4.170 nan 0.000 0.321 176 I C -0.188 175.943 176.117 0.024 0.000 1.284 176 I CA -0.588 60.628 61.300 -0.140 0.000 1.226 176 I CB 0.730 38.727 38.000 -0.004 0.000 1.045 176 I HN -0.897 7.134 8.210 -0.256 0.026 0.420 177 A N 0.319 123.199 122.820 0.100 0.000 2.520 177 A HA -0.058 nan 4.320 nan 0.000 0.235 177 A C -0.689 177.147 177.584 0.420 0.000 1.065 177 A CA 1.246 53.461 52.037 0.298 0.000 0.764 177 A CB 0.136 19.384 19.000 0.413 0.000 1.002 177 A HN -0.451 7.693 8.150 -0.011 0.000 0.502 178 G N -0.564 108.481 108.800 0.409 0.000 2.938 178 G HA2 0.265 nan 3.960 nan 0.000 0.258 178 G HA3 0.265 nan 3.960 nan 0.000 0.258 178 G C -1.622 173.490 174.900 0.354 0.000 1.356 178 G CA -1.180 44.065 45.100 0.242 0.000 1.052 178 G HN 0.372 8.818 8.290 0.397 0.082 0.550 179 D N -3.342 117.098 120.400 0.068 0.000 2.433 179 D HA 0.031 nan 4.640 nan 0.000 0.211 179 D C -0.875 175.533 176.300 0.179 0.000 1.114 179 D CA -0.039 53.895 54.000 -0.110 0.000 0.837 179 D CB 0.189 40.731 40.800 -0.429 0.000 0.984 179 D HN 0.170 8.552 8.370 0.020 0.000 0.505 180 L N -1.423 119.974 121.223 0.290 0.000 2.334 180 L HA 0.488 nan 4.340 nan 0.000 0.273 180 L C -0.712 176.375 176.870 0.362 0.000 1.013 180 L CA -1.726 53.294 54.840 0.299 0.000 0.816 180 L CB 3.158 45.341 42.059 0.206 0.000 1.278 180 L HN -0.841 7.557 8.230 0.281 0.000 0.431 181 A N 1.043 124.077 122.820 0.357 0.000 2.498 181 A HA -0.113 nan 4.320 nan 0.000 0.239 181 A C 0.022 177.731 177.584 0.208 0.000 1.068 181 A CA 0.599 52.823 52.037 0.312 0.000 0.766 181 A CB 0.344 19.611 19.000 0.444 0.000 1.003 181 A HN -0.128 8.267 8.150 0.409 0.000 0.497 182 G N -0.342 108.544 108.800 0.142 0.000 2.453 182 G HA2 0.014 nan 3.960 nan 0.000 0.215 182 G HA3 0.014 nan 3.960 nan 0.000 0.215 182 G C -0.921 174.050 174.900 0.118 0.000 1.147 182 G CA 0.264 45.434 45.100 0.116 0.000 0.802 182 G HN 0.501 8.703 8.290 0.104 0.150 0.535 183 S N -1.737 114.045 115.700 0.136 0.000 2.588 183 S HA 0.310 nan 4.470 nan 0.000 0.275 183 S C -0.022 174.663 174.600 0.140 0.000 1.130 183 S CA -1.703 56.565 58.200 0.113 0.000 0.855 183 S CB 2.413 65.659 63.200 0.076 0.000 1.116 183 S HN -0.672 7.739 8.310 0.168 0.000 0.472 184 G N 1.694 110.560 108.800 0.109 0.000 2.648 184 G HA2 -0.151 nan 3.960 nan 0.000 0.217 184 G HA3 -0.151 nan 3.960 nan 0.000 0.217 184 G C 0.899 175.841 174.900 0.070 0.000 1.386 184 G CA 1.004 46.170 45.100 0.110 0.000 0.920 184 G HN 0.491 8.834 8.290 0.089 0.000 0.540 185 N N -0.702 118.024 118.700 0.042 0.000 2.258 185 N HA -0.144 nan 4.740 nan 0.000 0.187 185 N C 0.615 176.119 175.510 -0.011 0.000 1.012 185 N CA 2.029 55.089 53.050 0.016 0.000 0.870 185 N CB -1.103 37.393 38.487 0.015 0.000 0.977 185 N HN 0.144 8.551 8.380 0.045 0.000 0.434 186 T N -6.996 107.552 114.554 -0.010 0.000 3.223 186 T HA 0.109 nan 4.350 nan 0.000 0.259 186 T C -0.679 173.957 174.700 -0.108 0.000 1.015 186 T CA -1.100 60.974 62.100 -0.043 0.000 0.908 186 T CB -0.749 68.112 68.868 -0.012 0.000 1.054 186 T HN -0.546 7.679 8.240 0.014 0.024 0.567 187 T N 0.687 115.161 114.554 -0.133 0.000 2.910 187 T HA -0.521 nan 4.350 nan 0.000 0.459 187 T C -0.530 173.940 174.700 -0.383 0.000 0.777 187 T CA 0.576 62.464 62.100 -0.354 0.000 2.387 187 T CB -2.424 65.976 68.868 -0.781 0.000 1.610 187 T HN 0.103 8.119 8.240 -0.059 0.189 0.515 188 N N 0.959 119.651 118.700 -0.013 0.000 2.430 188 N HA 0.728 nan 4.740 nan 0.000 0.298 188 N C -0.346 175.199 175.510 0.058 0.000 1.130 188 N CA -0.823 52.230 53.050 0.006 0.000 0.894 188 N CB 3.806 42.307 38.487 0.025 0.000 1.209 188 N HN -0.680 7.756 8.380 0.093 0.000 0.503 189 I N 1.556 122.022 120.570 -0.172 0.000 2.529 189 I HA 0.104 nan 4.170 nan 0.000 0.284 189 I C -0.788 175.183 176.117 -0.243 0.000 1.082 189 I CA 0.543 61.459 61.300 -0.640 0.000 1.406 189 I CB 0.768 38.288 38.000 -0.800 0.000 1.405 189 I HN 0.987 9.002 8.210 -0.150 0.106 0.548 190 G N 4.470 113.182 108.800 -0.146 0.000 2.400 190 G HA2 0.511 nan 3.960 nan 0.000 0.301 190 G HA3 0.511 nan 3.960 nan 0.000 0.301 190 G C -1.752 173.242 174.900 0.156 0.000 1.154 190 G CA -1.504 43.648 45.100 0.086 0.000 0.852 190 G HN -0.135 8.017 8.290 -0.229 0.000 0.511 191 S N 3.470 119.313 115.700 0.238 0.000 2.707 191 S HA 0.776 nan 4.470 nan 0.000 0.276 191 S C 1.094 175.841 174.600 0.245 0.000 1.179 191 S CA -1.281 57.096 58.200 0.296 0.000 0.992 191 S CB 2.323 65.839 63.200 0.527 0.000 1.030 191 S HN -0.345 8.121 8.310 0.261 0.000 0.554 192 I N -5.191 115.451 120.570 0.121 0.000 2.993 192 I HA -0.028 nan 4.170 nan 0.000 0.286 192 I C -0.359 175.836 176.117 0.130 0.000 1.215 192 I CA 0.442 61.741 61.300 -0.002 0.000 1.393 192 I CB 0.340 38.181 38.000 -0.266 0.000 1.371 192 I HN 0.302 8.551 8.210 0.065 0.000 0.602 193 H N 5.339 124.409 119.070 0.000 0.000 2.690 193 H HA 0.412 nan 4.556 nan 0.000 0.280 193 H C -2.077 173.223 175.328 -0.047 0.000 1.138 193 H CA -0.992 55.075 56.048 0.032 0.000 1.241 193 H CB -0.615 29.147 29.762 0.001 0.000 1.394 193 H HN 0.247 8.590 8.280 0.106 0.000 0.489 194 A N 4.579 127.231 122.820 -0.280 0.000 2.534 194 A HA 0.469 nan 4.320 nan 0.000 0.300 194 A C -1.964 175.530 177.584 -0.150 0.000 1.223 194 A CA -0.983 50.828 52.037 -0.376 0.000 0.666 194 A CB 2.807 21.605 19.000 -0.337 0.000 1.316 194 A HN 0.069 8.272 8.150 0.088 0.000 0.468 195 H N -1.172 117.903 119.070 0.009 0.000 2.607 195 H HA 0.149 nan 4.556 nan 0.000 0.367 195 H C 0.670 176.143 175.328 0.241 0.000 1.181 195 H CA -0.464 55.639 56.048 0.093 0.000 1.402 195 H CB 1.114 30.892 29.762 0.027 0.000 1.474 195 H HN 0.152 8.454 8.280 -0.222 -0.156 0.596 196 Y N 4.017 124.463 120.300 0.243 0.000 2.193 196 Y HA -0.434 nan 4.550 nan 0.000 0.285 196 Y C 1.032 176.995 175.900 0.104 0.000 1.166 196 Y CA 3.755 61.952 58.100 0.162 0.000 1.181 196 Y CB 0.093 38.603 38.460 0.085 0.000 0.976 196 Y HN 0.368 8.917 8.280 0.448 0.000 0.520 197 K N -1.764 118.612 120.400 -0.040 0.000 2.044 197 K HA -0.481 nan 4.320 nan 0.000 0.210 197 K C 1.764 178.225 176.600 -0.231 0.000 1.049 197 K CA 3.444 59.622 56.287 -0.182 0.000 0.927 197 K CB -0.690 31.779 32.500 -0.051 0.000 0.713 197 K HN -0.001 8.331 8.250 0.165 0.017 0.443 198 D N -1.775 118.539 120.400 -0.145 0.000 2.182 198 D HA -0.244 nan 4.640 nan 0.000 0.201 198 D C 2.495 178.553 176.300 -0.403 0.000 0.986 198 D CA 3.196 57.044 54.000 -0.253 0.000 0.847 198 D CB -0.657 39.988 40.800 -0.258 0.000 0.942 198 D HN -0.413 7.941 8.370 -0.028 0.000 0.467 199 F N -2.109 117.525 119.950 -0.527 0.000 2.234 199 F HA -0.145 nan 4.527 nan 0.000 0.296 199 F C 1.139 176.422 175.800 -0.862 0.000 1.089 199 F CA 2.846 60.365 58.000 -0.802 0.000 1.343 199 F CB 0.085 38.264 39.000 -1.369 0.000 1.040 199 F HN -0.891 7.283 8.300 -0.028 0.109 0.498 200 V N -2.029 117.502 119.914 -0.638 0.000 2.295 200 V HA -0.319 nan 4.120 nan 0.000 0.246 200 V C 0.987 176.879 176.094 -0.338 0.000 1.049 200 V CA 3.344 65.343 62.300 -0.502 0.000 1.024 200 V CB -0.575 30.934 31.823 -0.523 0.000 0.648 200 V HN -0.457 7.266 8.190 -0.655 0.075 0.447 201 E N -4.053 115.964 120.200 -0.305 0.000 2.427 201 E HA -0.078 nan 4.350 nan 0.000 0.196 201 E C 0.918 177.372 176.600 -0.244 0.000 1.028 201 E CA 0.138 56.398 56.400 -0.233 0.000 0.864 201 E CB 0.740 30.327 29.700 -0.189 0.000 0.813 201 E HN 0.295 8.348 8.360 -0.329 0.110 0.514 202 G N -1.902 106.713 108.800 -0.307 0.000 2.176 202 G HA2 -0.384 nan 3.960 nan 0.000 0.252 202 G HA3 -0.384 nan 3.960 nan 0.000 0.252 202 G C -0.639 174.081 174.900 -0.300 0.000 1.024 202 G CA 0.375 45.277 45.100 -0.331 0.000 0.755 202 G HN -0.201 7.719 8.290 -0.350 0.160 0.507 203 K N 1.126 121.357 120.400 -0.282 0.000 2.083 203 K HA 0.120 nan 4.320 nan 0.000 0.246 203 K C -0.354 176.097 176.600 -0.248 0.000 1.160 203 K CA -0.889 55.263 56.287 -0.225 0.000 1.060 203 K CB -1.511 30.871 32.500 -0.197 0.000 1.417 203 K HN -0.509 7.557 8.250 -0.307 0.000 0.329 204 G N 1.886 110.558 108.800 -0.214 0.000 2.510 204 G HA2 0.408 nan 3.960 nan 0.000 0.280 204 G HA3 0.408 nan 3.960 nan 0.000 0.280 204 G C -0.892 173.941 174.900 -0.112 0.000 1.386 204 G CA -0.786 44.212 45.100 -0.169 0.000 1.047 204 G HN -0.089 8.049 8.290 -0.206 0.028 0.527 205 I N -6.821 113.678 120.570 -0.119 0.000 4.139 205 I HA 0.217 nan 4.170 nan 0.000 0.320 205 I C -0.492 175.500 176.117 -0.208 0.000 1.290 205 I CA 0.204 61.369 61.300 -0.225 0.000 1.253 205 I CB 1.171 38.924 38.000 -0.411 0.000 1.122 205 I HN 0.241 8.407 8.210 -0.074 0.000 0.421 206 F N 0.229 120.259 119.950 0.133 0.000 2.399 206 F HA -0.115 nan 4.527 nan 0.000 0.342 206 F C 0.126 176.107 175.800 0.302 0.000 1.106 206 F CA 0.604 58.736 58.000 0.220 0.000 1.196 206 F CB 0.649 39.858 39.000 0.349 0.000 1.163 206 F HN -0.678 7.740 8.300 0.198 0.000 0.547 207 D N 2.022 122.659 120.400 0.395 0.000 2.234 207 D HA -0.004 nan 4.640 nan 0.000 0.205 207 D C -0.330 176.071 176.300 0.168 0.000 0.962 207 D CA 1.963 56.123 54.000 0.267 0.000 0.855 207 D CB 0.998 41.906 40.800 0.181 0.000 0.951 207 D HN 0.475 9.476 8.370 0.391 -0.396 0.500 208 S N -4.666 111.016 115.700 -0.030 0.000 2.611 208 S HA 0.171 nan 4.470 nan 0.000 0.268 208 S C -0.735 173.343 174.600 -0.871 0.000 1.156 208 S CA -1.422 56.447 58.200 -0.551 0.000 0.817 208 S CB 2.289 65.344 63.200 -0.241 0.000 1.122 208 S HN -1.017 7.363 8.310 0.116 0.000 0.466 209 E N 0.862 120.275 120.200 -1.311 0.000 2.204 209 E HA -0.295 nan 4.350 nan 0.000 0.194 209 E C 1.455 177.952 176.600 -0.172 0.000 0.989 209 E CA 2.933 58.823 56.400 -0.850 0.000 0.824 209 E CB 0.023 29.241 29.700 -0.803 0.000 0.756 209 E HN 0.612 8.163 8.360 -1.349 0.000 0.477 210 D N -1.208 119.092 120.400 -0.166 0.000 2.144 210 D HA -0.239 nan 4.640 nan 0.000 0.200 210 D C 1.946 178.255 176.300 0.015 0.000 0.978 210 D CA 3.192 57.176 54.000 -0.027 0.000 0.833 210 D CB -0.129 40.660 40.800 -0.017 0.000 0.961 210 D HN 0.070 8.254 8.370 -0.266 0.027 0.470 211 E N 0.001 120.217 120.200 0.027 0.000 2.047 211 E HA -0.308 nan 4.350 nan 0.000 0.191 211 E C 1.837 178.372 176.600 -0.107 0.000 0.987 211 E CA 2.685 59.155 56.400 0.116 0.000 0.799 211 E CB -0.019 29.843 29.700 0.270 0.000 0.752 211 E HN -0.718 7.630 8.360 -0.019 0.000 0.449 212 F N 0.981 120.653 119.950 -0.463 0.000 2.063 212 F HA -0.420 nan 4.527 nan 0.000 0.298 212 F C 1.409 177.036 175.800 -0.288 0.000 1.109 212 F CA 3.278 60.713 58.000 -0.941 0.000 1.212 212 F CB -0.087 38.572 39.000 -0.568 0.000 0.973 212 F HN -0.625 7.641 8.300 -0.056 0.000 0.480 213 L N -2.418 118.499 121.223 -0.511 0.000 2.046 213 L HA -0.533 nan 4.340 nan 0.000 0.208 213 L C 1.998 178.748 176.870 -0.201 0.000 1.077 213 L CA 2.931 57.532 54.840 -0.398 0.000 0.747 213 L CB -0.584 41.449 42.059 -0.043 0.000 0.896 213 L HN -0.327 7.844 8.230 -0.099 0.000 0.432 214 D N -0.947 119.405 120.400 -0.081 0.000 2.097 214 D HA -0.337 nan 4.640 nan 0.000 0.195 214 D C 2.200 178.493 176.300 -0.012 0.000 0.989 214 D CA 3.323 57.351 54.000 0.047 0.000 0.827 214 D CB 0.108 41.029 40.800 0.201 0.000 0.966 214 D HN -0.473 7.859 8.370 -0.063 0.000 0.456 215 Y N -0.123 119.934 120.300 -0.406 0.000 2.165 215 Y HA -0.427 nan 4.550 nan 0.000 0.286 215 Y C 1.725 177.288 175.900 -0.562 0.000 1.155 215 Y CA 3.714 61.375 58.100 -0.732 0.000 1.164 215 Y CB 0.219 38.102 38.460 -0.962 0.000 0.978 215 Y HN -0.014 8.145 8.280 -0.203 0.000 0.513 216 W N -3.988 117.221 121.300 -0.152 0.000 2.658 216 W HA -0.181 nan 4.660 nan 0.000 0.263 216 W C 1.968 178.388 176.519 -0.164 0.000 1.274 216 W CA 3.081 60.293 57.345 -0.222 0.000 1.343 216 W CB 0.037 29.256 29.460 -0.402 0.000 1.106 216 W HN -0.370 7.679 8.180 -0.218 0.000 0.615 217 R N -2.227 118.276 120.500 0.006 0.000 2.236 217 R HA -0.207 nan 4.340 nan 0.000 0.208 217 R C 0.711 177.027 176.300 0.027 0.000 1.036 217 R CA 2.666 58.774 56.100 0.013 0.000 1.001 217 R CB -0.237 30.060 30.300 -0.005 0.000 0.896 217 R HN -0.498 7.744 8.270 -0.048 0.000 0.464 218 N N -5.039 113.655 118.700 -0.010 0.000 2.170 218 N HA 0.088 nan 4.740 nan 0.000 0.222 218 N C -1.514 173.851 175.510 -0.242 0.000 1.218 218 N CA -0.089 52.933 53.050 -0.046 0.000 0.889 218 N CB 1.711 40.230 38.487 0.054 0.000 1.083 218 N HN -0.190 8.002 8.380 -0.053 0.156 0.520 219 Y N 2.149 122.189 120.300 -0.433 0.000 2.377 219 Y HA -0.220 nan 4.550 nan 0.000 0.330 219 Y C -1.411 174.240 175.900 -0.414 0.000 1.108 219 Y CA 0.784 58.475 58.100 -0.682 0.000 1.308 219 Y CB 0.598 38.561 38.460 -0.829 0.000 1.216 219 Y HN -1.052 7.071 8.280 -0.082 0.108 0.518 220 E N 5.653 125.385 120.200 -0.780 0.000 2.313 220 E HA 0.124 nan 4.350 nan 0.000 0.272 220 E C 0.967 177.373 176.600 -0.323 0.000 1.038 220 E CA -0.590 55.542 56.400 -0.446 0.000 0.863 220 E CB 0.948 30.363 29.700 -0.474 0.000 1.060 220 E HN 0.499 8.139 8.360 -1.199 0.000 0.402 221 R N 2.289 122.773 120.500 -0.028 0.000 2.081 221 R HA -0.214 nan 4.340 nan 0.000 0.235 221 R C 0.013 176.333 176.300 0.032 0.000 1.131 221 R CA 3.030 59.202 56.100 0.120 0.000 0.960 221 R CB -0.095 30.269 30.300 0.107 0.000 0.856 221 R HN 0.380 8.638 8.270 -0.021 0.000 0.436 222 T N -6.986 107.529 114.554 -0.066 0.000 2.950 222 T HA 0.313 nan 4.350 nan 0.000 0.288 222 T C 0.950 175.574 174.700 -0.127 0.000 1.035 222 T CA -2.376 59.688 62.100 -0.060 0.000 1.028 222 T CB 2.753 71.595 68.868 -0.042 0.000 1.109 222 T HN -0.586 7.593 8.240 -0.101 0.000 0.514 223 S N 0.859 116.508 115.700 -0.085 0.000 2.368 223 S HA -0.394 nan 4.470 nan 0.000 0.225 223 S C 1.742 176.274 174.600 -0.114 0.000 1.030 223 S CA 4.178 62.318 58.200 -0.101 0.000 0.999 223 S CB -0.291 62.880 63.200 -0.049 0.000 0.844 223 S HN 0.506 8.789 8.310 -0.044 0.000 0.459 224 Q N -0.489 119.258 119.800 -0.088 0.000 2.167 224 Q HA -0.178 nan 4.340 nan 0.000 0.202 224 Q C 1.017 176.952 176.000 -0.108 0.000 0.970 224 Q CA 2.628 58.383 55.803 -0.081 0.000 0.855 224 Q CB -1.062 27.644 28.738 -0.054 0.000 0.911 224 Q HN 0.376 8.604 8.270 -0.070 0.000 0.438 225 L N -3.328 117.812 121.223 -0.138 0.000 2.341 225 L HA -0.035 nan 4.340 nan 0.000 0.214 225 L C 1.981 178.692 176.870 -0.265 0.000 1.115 225 L CA 1.519 56.257 54.840 -0.169 0.000 0.820 225 L CB -0.169 41.796 42.059 -0.157 0.000 0.944 225 L HN -0.705 7.426 8.230 -0.133 0.019 0.452 226 R N -2.330 117.975 120.500 -0.326 0.000 2.210 226 R HA -0.019 nan 4.340 nan 0.000 0.203 226 R C 2.229 178.332 176.300 -0.328 0.000 1.010 226 R CA 2.237 58.054 56.100 -0.470 0.000 1.008 226 R CB 0.136 30.091 30.300 -0.576 0.000 0.923 226 R HN -0.304 7.675 8.270 -0.275 0.126 0.469 227 N N 0.854 119.433 118.700 -0.202 0.000 2.453 227 N HA -0.168 nan 4.740 nan 0.000 0.183 227 N C 0.160 175.614 175.510 -0.093 0.000 1.041 227 N CA 2.510 55.486 53.050 -0.122 0.000 0.900 227 N CB -0.536 37.903 38.487 -0.079 0.000 0.961 227 N HN -0.002 8.267 8.380 -0.186 0.000 0.443 228 D N -4.257 116.075 120.400 -0.114 0.000 2.379 228 D HA 0.137 nan 4.640 nan 0.000 0.208 228 D C -0.657 175.614 176.300 -0.049 0.000 1.065 228 D CA 1.162 55.129 54.000 -0.056 0.000 0.848 228 D CB 0.673 41.449 40.800 -0.039 0.000 0.949 228 D HN -0.024 8.215 8.370 -0.155 0.038 0.509 229 K N -2.781 117.497 120.400 -0.202 0.000 2.758 229 K HA 0.157 nan 4.320 nan 0.000 0.247 229 K C -1.728 174.705 176.600 -0.278 0.000 1.155 229 K CA 0.702 56.771 56.287 -0.364 0.000 1.011 229 K CB 3.143 35.163 32.500 -0.799 0.000 1.633 229 K HN -0.423 7.487 8.250 -0.274 0.176 0.438 230 Y N -9.392 110.658 120.300 -0.417 0.000 2.604 230 Y HA 0.263 nan 4.550 nan 0.000 0.331 230 Y C -2.373 173.360 175.900 -0.279 0.000 1.158 230 Y CA -1.568 56.370 58.100 -0.269 0.000 1.056 230 Y CB 2.159 40.482 38.460 -0.229 0.000 1.330 230 Y HN -0.891 6.747 8.280 -1.069 0.000 0.457 231 N N -0.948 117.768 118.700 0.026 0.000 2.166 231 N HA 0.100 nan 4.740 nan 0.000 0.213 231 N C -1.844 173.819 175.510 0.257 0.000 1.222 231 N CA 0.530 53.599 53.050 0.031 0.000 0.900 231 N CB 3.157 41.641 38.487 -0.005 0.000 1.055 231 N HN 0.240 8.966 8.380 0.139 -0.263 0.515 232 N N -4.575 114.328 118.700 0.338 0.000 3.039 232 N HA 0.054 nan 4.740 nan 0.000 0.257 232 N C -0.979 174.739 175.510 0.346 0.000 1.497 232 N CA -0.629 52.603 53.050 0.304 0.000 0.861 232 N CB 1.496 40.073 38.487 0.149 0.000 1.479 232 N HN -1.001 7.597 8.380 0.362 0.000 0.547 233 I N -0.777 119.865 120.570 0.120 0.000 2.226 233 I HA -0.349 nan 4.170 nan 0.000 0.245 233 I C 0.801 177.016 176.117 0.164 0.000 1.100 233 I CA 2.369 63.709 61.300 0.067 0.000 1.374 233 I CB 0.251 38.106 38.000 -0.241 0.000 1.057 233 I HN 0.316 8.840 8.210 -0.005 -0.317 0.413 234 S N 0.197 115.958 115.700 0.102 0.000 2.368 234 S HA -0.415 nan 4.470 nan 0.000 0.225 234 S C 2.418 177.094 174.600 0.127 0.000 1.030 234 S CA 3.932 62.187 58.200 0.091 0.000 0.999 234 S CB -0.937 62.295 63.200 0.053 0.000 0.844 234 S HN 0.022 8.414 8.310 0.067 -0.042 0.459 235 E N 2.032 122.331 120.200 0.166 0.000 2.150 235 E HA -0.326 nan 4.350 nan 0.000 0.193 235 E C 2.430 179.166 176.600 0.227 0.000 0.985 235 E CA 2.616 59.133 56.400 0.195 0.000 0.814 235 E CB -0.118 29.710 29.700 0.214 0.000 0.752 235 E HN 0.194 9.074 8.360 0.169 -0.419 0.466 236 Y N 0.314 120.604 120.300 -0.017 0.000 2.242 236 Y HA -0.393 nan 4.550 nan 0.000 0.291 236 Y C 1.523 177.452 175.900 0.049 0.000 1.137 236 Y CA 3.288 61.174 58.100 -0.356 0.000 1.181 236 Y CB 0.026 38.147 38.460 -0.564 0.000 0.989 236 Y HN -0.290 8.083 8.280 0.298 0.086 0.527 237 R N -1.786 118.708 120.500 -0.009 0.000 2.092 237 R HA -0.458 nan 4.340 nan 0.000 0.231 237 R C 2.390 178.686 176.300 -0.008 0.000 1.119 237 R CA 3.607 59.663 56.100 -0.073 0.000 0.970 237 R CB -0.368 29.973 30.300 0.069 0.000 0.864 237 R HN -0.280 8.109 8.270 0.197 0.000 0.440 238 N N -1.112 117.632 118.700 0.073 0.000 2.381 238 N HA -0.232 nan 4.740 nan 0.000 0.182 238 N C 1.479 177.121 175.510 0.220 0.000 1.025 238 N CA 2.988 56.112 53.050 0.123 0.000 0.888 238 N CB 0.104 38.652 38.487 0.102 0.000 0.965 238 N HN -0.506 7.928 8.380 0.089 0.000 0.438 239 W N 1.342 122.620 121.300 -0.036 0.000 2.476 239 W HA -0.073 nan 4.660 nan 0.000 0.281 239 W C 1.426 177.876 176.519 -0.114 0.000 1.230 239 W CA 3.734 61.058 57.345 -0.035 0.000 1.287 239 W CB 0.302 29.763 29.460 0.002 0.000 1.108 239 W HN -0.552 7.646 8.180 0.271 0.145 0.567 240 I N -1.414 119.034 120.570 -0.204 0.000 2.252 240 I HA -0.487 nan 4.170 nan 0.000 0.245 240 I C 2.331 178.297 176.117 -0.252 0.000 1.102 240 I CA 2.467 63.545 61.300 -0.371 0.000 1.385 240 I CB -0.925 36.889 38.000 -0.311 0.000 1.064 240 I HN -0.285 7.774 8.210 -0.100 0.090 0.414 241 Y N 2.397 122.576 120.300 -0.203 0.000 2.145 241 Y HA -0.390 nan 4.550 nan 0.000 0.286 241 Y C 1.037 176.844 175.900 -0.156 0.000 1.145 241 Y CA 3.228 61.243 58.100 -0.142 0.000 1.148 241 Y CB 0.052 38.462 38.460 -0.082 0.000 0.981 241 Y HN -0.485 7.834 8.280 0.065 0.000 0.507 242 R N -2.432 117.914 120.500 -0.256 0.000 2.357 242 R HA -0.156 nan 4.340 nan 0.000 0.202 242 R C 0.215 176.282 176.300 -0.388 0.000 1.047 242 R CA 0.411 56.318 56.100 -0.322 0.000 1.034 242 R CB 0.190 30.435 30.300 -0.092 0.000 0.875 242 R HN -0.394 7.889 8.270 0.022 0.000 0.473 243 G N -2.147 106.383 108.800 -0.450 0.000 2.131 243 G HA2 -0.365 nan 3.960 nan 0.000 0.201 243 G HA3 -0.365 nan 3.960 nan 0.000 0.201 243 G C -0.377 174.209 174.900 -0.524 0.000 1.000 243 G CA -0.490 44.362 45.100 -0.414 0.000 0.680 243 G HN -0.572 7.241 8.290 -0.451 0.206 0.514 244 R N -5.696 114.259 120.500 -0.908 0.000 3.423 244 R HA -0.502 nan 4.340 nan 0.000 0.271 244 R C -1.395 174.466 176.300 -0.732 0.000 1.093 244 R CA 1.011 56.238 56.100 -1.454 0.000 0.730 244 R CB -2.335 27.399 30.300 -0.943 0.000 1.190 244 R HN 0.366 8.079 8.270 -0.929 0.000 0.437 245 K N 0.000 120.101 120.400 -0.499 0.000 2.780 245 K HA 0.000 nan 4.320 nan 0.000 0.191 245 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 245 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 245 K HN 0.000 7.879 8.250 -0.618 0.000 0.543