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 1ws6_1_A DATA FIRST_RESID 15 DATA SEQUENCE VVRILGGKAR GVALKVPASA RPSPVRLRKA LFDYLRLRYP RRGRFLDPFA DATA SEQUENCE GSGAVGLEAA SEGWEAVLVE KDPEAVRLLK ENVRRTGLGA RVVALPVEVF DATA SEQUENCE LPEAKAQGER FTVAFXAPPY AXDLAALFGE LLASGLVEAG GLYVLQHPKD DATA SEQUENCE LYLPLGERRV YGENALTLVE V 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.085 176.094 -0.014 0.000 1.182 15 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 15 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 16 V N -1.013 118.890 119.914 -0.019 0.000 2.680 16 V HA 0.844 4.966 4.120 0.004 0.000 0.309 16 V C -0.534 175.540 176.094 -0.033 0.000 1.052 16 V CA -0.632 61.654 62.300 -0.024 0.000 0.908 16 V CB 2.258 34.066 31.823 -0.025 0.000 1.001 16 V HN 0.352 nan 8.190 nan 0.000 0.431 17 R N 3.728 124.205 120.500 -0.039 0.000 2.803 17 R HA 0.660 5.002 4.340 0.004 0.000 0.276 17 R C -0.861 175.398 176.300 -0.068 0.000 0.978 17 R CA -1.102 54.970 56.100 -0.047 0.000 0.939 17 R CB 2.006 32.282 30.300 -0.039 0.000 1.179 17 R HN 0.643 nan 8.270 nan 0.000 0.472 18 I N 2.885 123.406 120.570 -0.081 0.000 2.648 18 I HA -0.114 4.058 4.170 0.004 0.000 0.284 18 I C 1.282 177.336 176.117 -0.106 0.000 1.153 18 I CA 0.304 61.534 61.300 -0.117 0.000 1.426 18 I CB 0.480 38.410 38.000 -0.117 0.000 1.381 18 I HN 0.574 nan 8.210 nan 0.000 0.571 19 L N 5.477 126.622 121.223 -0.131 0.000 2.202 19 L HA 0.231 4.574 4.340 0.004 0.000 0.205 19 L C 1.109 177.927 176.870 -0.086 0.000 1.083 19 L CA 0.873 55.657 54.840 -0.094 0.000 0.790 19 L CB -0.760 41.251 42.059 -0.081 0.000 0.942 19 L HN 0.786 nan 8.230 nan 0.000 0.452 20 G N -3.185 105.542 108.800 -0.122 0.000 2.827 20 G HA2 0.558 4.520 3.960 0.004 0.000 0.296 20 G HA3 0.558 4.520 3.960 0.004 0.000 0.296 20 G C -0.305 174.535 174.900 -0.100 0.000 1.362 20 G CA -0.046 45.001 45.100 -0.089 0.000 0.809 20 G HN 0.378 nan 8.290 nan 0.000 0.522 21 G N -0.621 108.139 108.800 -0.067 0.000 2.698 21 G HA2 -0.210 3.753 3.960 0.004 0.000 0.233 21 G HA3 -0.210 3.753 3.960 0.004 0.000 0.233 21 G C 0.878 175.744 174.900 -0.056 0.000 1.352 21 G CA 0.523 45.586 45.100 -0.062 0.000 0.879 21 G HN 0.876 nan 8.290 nan 0.000 0.567 22 K N -0.109 120.261 120.400 -0.051 0.000 2.218 22 K HA 0.026 4.348 4.320 0.004 0.000 0.205 22 K C 2.340 178.913 176.600 -0.046 0.000 1.046 22 K CA 1.906 58.167 56.287 -0.043 0.000 0.933 22 K CB -0.185 32.292 32.500 -0.037 0.000 0.728 22 K HN 0.923 nan 8.250 nan 0.000 0.454 23 A N 1.076 123.860 122.820 -0.059 0.000 2.535 23 A HA 0.083 4.406 4.320 0.004 0.000 0.273 23 A C 0.155 177.701 177.584 -0.063 0.000 1.267 23 A CA -0.488 51.514 52.037 -0.059 0.000 0.940 23 A CB -0.093 18.868 19.000 -0.066 0.000 1.101 23 A HN 0.154 nan 8.150 nan 0.000 0.521 24 R N 0.346 120.809 120.500 -0.062 0.000 2.486 24 R HA 0.186 4.528 4.340 0.004 0.000 0.304 24 R C 1.276 177.548 176.300 -0.047 0.000 0.913 24 R CA 1.604 57.669 56.100 -0.059 0.000 1.124 24 R CB -0.232 30.039 30.300 -0.048 0.000 0.891 24 R HN 0.954 nan 8.270 nan 0.000 0.410 25 G N 2.457 111.228 108.800 -0.049 0.000 2.241 25 G HA2 -0.279 3.684 3.960 0.004 0.000 0.244 25 G HA3 -0.279 3.684 3.960 0.004 0.000 0.244 25 G C 0.023 174.901 174.900 -0.037 0.000 0.998 25 G CA -0.014 45.063 45.100 -0.038 0.000 0.621 25 G HN 0.590 nan 8.290 nan 0.000 0.519 26 V N 2.327 122.216 119.914 -0.042 0.000 2.585 26 V HA 0.472 4.595 4.120 0.004 0.000 0.296 26 V C 1.222 177.293 176.094 -0.038 0.000 1.035 26 V CA 0.308 62.586 62.300 -0.038 0.000 1.084 26 V CB 0.970 32.769 31.823 -0.040 0.000 0.953 26 V HN 1.180 nan 8.190 nan 0.000 0.483 27 A N 6.916 129.718 122.820 -0.030 0.000 2.388 27 A HA 0.630 4.952 4.320 0.004 0.000 0.257 27 A C -0.375 177.192 177.584 -0.028 0.000 1.095 27 A CA -0.311 51.710 52.037 -0.028 0.000 0.791 27 A CB 0.100 19.087 19.000 -0.021 0.000 1.029 27 A HN 0.793 nan 8.150 nan 0.000 0.489 28 L N 2.358 123.564 121.223 -0.029 0.000 2.322 28 L HA 0.349 4.691 4.340 0.004 0.000 0.281 28 L C 0.134 176.992 176.870 -0.020 0.000 1.014 28 L CA -0.639 54.185 54.840 -0.027 0.000 0.815 28 L CB 1.744 43.783 42.059 -0.034 0.000 1.247 28 L HN 0.694 nan 8.230 nan 0.000 0.421 29 K N 3.029 123.419 120.400 -0.016 0.000 2.412 29 K HA 0.307 4.629 4.320 0.004 0.000 0.284 29 K C -0.621 175.973 176.600 -0.011 0.000 1.046 29 K CA -0.173 56.106 56.287 -0.012 0.000 0.999 29 K CB 0.876 33.370 32.500 -0.010 0.000 0.941 29 K HN 0.431 nan 8.250 nan 0.000 0.474 30 V N 1.395 121.303 119.914 -0.009 0.000 2.525 30 V HA 0.395 4.517 4.120 0.004 0.000 0.299 30 V C -2.260 173.830 176.094 -0.006 0.000 1.034 30 V CA -2.435 59.860 62.300 -0.008 0.000 0.863 30 V CB 1.196 33.013 31.823 -0.010 0.000 0.999 30 V HN 0.652 nan 8.190 nan 0.000 0.423 31 P HA 0.147 nan 4.420 nan 0.000 0.265 31 P C 0.973 178.269 177.300 -0.006 0.000 1.193 31 P CA 0.432 63.529 63.100 -0.004 0.000 0.765 31 P CB 1.475 33.174 31.700 -0.001 0.000 0.823 32 A N 2.725 125.541 122.820 -0.005 0.000 2.272 32 A HA -0.118 4.204 4.320 0.004 0.000 0.213 32 A C 1.998 179.577 177.584 -0.009 0.000 1.183 32 A CA 1.468 53.501 52.037 -0.007 0.000 0.719 32 A CB -0.909 18.088 19.000 -0.005 0.000 0.771 32 A HN 0.574 nan 8.150 nan 0.000 0.484 33 S N -1.048 114.646 115.700 -0.009 0.000 2.622 33 S HA 0.566 5.039 4.470 0.004 0.000 0.236 33 S C 0.545 175.132 174.600 -0.022 0.000 0.956 33 S CA 0.283 58.475 58.200 -0.013 0.000 0.971 33 S CB -0.730 62.465 63.200 -0.008 0.000 0.782 33 S HN 0.735 nan 8.310 nan 0.000 0.468 34 A N 0.725 123.531 122.820 -0.024 0.000 2.299 34 A HA 0.690 5.012 4.320 0.004 0.000 0.332 34 A C 0.959 178.515 177.584 -0.047 0.000 1.131 34 A CA -0.684 51.333 52.037 -0.034 0.000 0.844 34 A CB 0.633 19.620 19.000 -0.021 0.000 1.251 34 A HN 0.475 nan 8.150 nan 0.000 0.486 35 R N 0.560 121.017 120.500 -0.072 0.000 2.112 35 R HA -0.140 4.203 4.340 0.004 0.000 0.242 35 R C -0.548 175.731 176.300 -0.036 0.000 1.137 35 R CA 2.795 58.846 56.100 -0.081 0.000 0.944 35 R CB -1.274 28.956 30.300 -0.117 0.000 0.857 35 R HN 0.680 nan 8.270 nan 0.000 0.435 36 P HA 0.104 nan 4.420 nan 0.000 0.215 36 P C -0.513 176.780 177.300 -0.012 0.000 1.160 36 P CA 0.710 63.798 63.100 -0.021 0.000 0.869 36 P CB 0.330 32.023 31.700 -0.012 0.000 0.782 37 S N -0.001 115.700 115.700 0.001 0.000 2.365 37 S HA 0.209 4.681 4.470 0.004 0.000 0.319 37 S C -3.039 171.571 174.600 0.017 0.000 0.851 37 S CA -0.981 57.232 58.200 0.023 0.000 0.875 37 S CB 0.236 63.456 63.200 0.033 0.000 1.190 37 S HN -0.088 nan 8.310 nan 0.000 0.448 38 P HA 0.006 nan 4.420 nan 0.000 0.259 38 P C 1.118 178.410 177.300 -0.014 0.000 1.163 38 P CA -0.029 63.081 63.100 0.017 0.000 0.760 38 P CB 0.544 32.267 31.700 0.038 0.000 0.762 39 V N 4.982 124.889 119.914 -0.011 0.000 2.358 39 V HA -0.247 3.875 4.120 0.004 0.000 0.246 39 V C 2.732 178.801 176.094 -0.041 0.000 1.047 39 V CA 2.352 64.640 62.300 -0.021 0.000 1.035 39 V CB -0.958 30.859 31.823 -0.009 0.000 0.658 39 V HN 0.644 nan 8.190 nan 0.000 0.452 40 R N 0.273 120.748 120.500 -0.041 0.000 2.189 40 R HA -0.063 4.279 4.340 0.004 0.000 0.223 40 R C 2.232 178.372 176.300 -0.265 0.000 1.092 40 R CA 0.969 57.029 56.100 -0.068 0.000 0.989 40 R CB -0.554 29.759 30.300 0.021 0.000 0.876 40 R HN 0.413 nan 8.270 nan 0.000 0.457 41 L N 1.842 122.868 121.223 -0.328 0.000 1.973 41 L HA -0.068 4.274 4.340 0.004 0.000 0.208 41 L C 2.227 178.904 176.870 -0.321 0.000 1.073 41 L CA 1.791 56.285 54.840 -0.577 0.000 0.746 41 L CB -0.768 41.139 42.059 -0.253 0.000 0.891 41 L HN 0.158 nan 8.230 nan 0.000 0.433 42 R N -0.020 120.405 120.500 -0.124 0.000 2.096 42 R HA -0.242 4.100 4.340 0.004 0.000 0.240 42 R C 2.346 178.701 176.300 0.091 0.000 1.139 42 R CA 2.058 58.162 56.100 0.007 0.000 0.952 42 R CB -0.365 29.954 30.300 0.032 0.000 0.854 42 R HN 0.402 nan 8.270 nan 0.000 0.436 43 K N 0.383 120.794 120.400 0.018 0.000 2.103 43 K HA -0.145 4.177 4.320 0.004 0.000 0.207 43 K C 2.004 178.636 176.600 0.053 0.000 1.048 43 K CA 1.496 57.813 56.287 0.051 0.000 0.930 43 K CB -0.059 32.450 32.500 0.015 0.000 0.716 43 K HN 0.188 nan 8.250 nan 0.000 0.444 44 A N 1.159 123.947 122.820 -0.052 0.000 1.872 44 A HA -0.102 4.221 4.320 0.004 0.000 0.214 44 A C 2.014 179.612 177.584 0.023 0.000 1.187 44 A CA 1.067 53.094 52.037 -0.017 0.000 0.614 44 A CB -0.617 18.317 19.000 -0.109 0.000 0.826 44 A HN 0.371 nan 8.150 nan 0.000 0.442 45 L N -1.121 120.054 121.223 -0.081 0.000 2.013 45 L HA -0.148 4.194 4.340 0.004 0.000 0.212 45 L C 2.110 178.890 176.870 -0.149 0.000 1.073 45 L CA 2.154 56.918 54.840 -0.126 0.000 0.753 45 L CB -0.843 41.034 42.059 -0.303 0.000 0.890 45 L HN 0.351 nan 8.230 nan 0.000 0.432 46 F N -0.262 119.725 119.950 0.062 0.000 2.325 46 F HA -0.100 4.429 4.527 0.004 0.000 0.299 46 F C 2.250 178.124 175.800 0.124 0.000 1.090 46 F CA 1.048 59.099 58.000 0.085 0.000 1.392 46 F CB -0.635 38.369 39.000 0.007 0.000 1.053 46 F HN 0.160 nan 8.300 nan 0.000 0.521 47 D N -0.864 119.677 120.400 0.235 0.000 2.117 47 D HA -0.239 4.403 4.640 0.004 0.000 0.197 47 D C 1.986 178.401 176.300 0.191 0.000 0.987 47 D CA 1.273 55.384 54.000 0.186 0.000 0.829 47 D CB -0.568 40.324 40.800 0.152 0.000 0.961 47 D HN 0.305 nan 8.370 nan 0.000 0.460 48 Y N 0.913 121.264 120.300 0.084 0.000 2.163 48 Y HA -0.143 4.409 4.550 0.002 0.000 0.288 48 Y C 2.022 177.985 175.900 0.105 0.000 1.136 48 Y CA 0.930 59.072 58.100 0.070 0.000 1.147 48 Y CB -0.389 38.100 38.460 0.049 0.000 0.987 48 Y HN -0.147 nan 8.280 nan 0.000 0.509 49 L N 1.258 122.547 121.223 0.109 0.000 2.042 49 L HA -0.212 4.130 4.340 0.004 0.000 0.210 49 L C 2.645 179.707 176.870 0.319 0.000 1.076 49 L CA 2.328 57.301 54.840 0.221 0.000 0.749 49 L CB -1.145 41.084 42.059 0.283 0.000 0.893 49 L HN 0.415 nan 8.230 nan 0.000 0.432 50 R N -1.092 119.575 120.500 0.279 0.000 2.153 50 R HA -0.076 4.266 4.340 0.004 0.000 0.218 50 R C 2.059 178.394 176.300 0.059 0.000 1.072 50 R CA 0.718 56.947 56.100 0.215 0.000 0.990 50 R CB -0.634 29.783 30.300 0.194 0.000 0.889 50 R HN 0.262 nan 8.270 nan 0.000 0.452 51 L N 1.415 122.627 121.223 -0.018 0.000 2.072 51 L HA -0.001 4.341 4.340 0.004 0.000 0.205 51 L C 2.306 179.050 176.870 -0.210 0.000 1.079 51 L CA 1.818 56.604 54.840 -0.091 0.000 0.752 51 L CB -0.571 41.440 42.059 -0.079 0.000 0.906 51 L HN 0.308 nan 8.230 nan 0.000 0.436 52 R N -1.556 118.700 120.500 -0.407 0.000 2.210 52 R HA -0.097 4.245 4.340 0.004 0.000 0.203 52 R C -0.207 175.693 176.300 -0.666 0.000 1.010 52 R CA 0.581 56.297 56.100 -0.640 0.000 1.008 52 R CB 0.150 29.806 30.300 -1.072 0.000 0.923 52 R HN 0.280 nan 8.270 nan 0.000 0.469 53 Y N 0.331 120.626 120.300 -0.008 0.000 2.584 53 Y HA 0.339 4.893 4.550 0.007 0.000 0.358 53 Y C -1.928 173.931 175.900 -0.068 0.000 1.028 53 Y CA -2.734 55.379 58.100 0.020 0.000 1.148 53 Y CB 1.741 40.320 38.460 0.198 0.000 1.126 53 Y HN 0.065 nan 8.280 nan 0.000 0.658 54 P HA -0.141 nan 4.420 nan 0.000 0.226 54 P C 1.383 178.638 177.300 -0.075 0.000 1.153 54 P CA 0.994 64.078 63.100 -0.028 0.000 0.777 54 P CB 0.605 32.287 31.700 -0.029 0.000 0.794 55 R N -0.666 119.795 120.500 -0.064 0.000 2.334 55 R HA 0.114 4.456 4.340 0.004 0.000 0.216 55 R C 0.880 177.038 176.300 -0.236 0.000 0.905 55 R CA -0.157 55.879 56.100 -0.106 0.000 1.064 55 R CB -0.471 29.802 30.300 -0.045 0.000 1.046 55 R HN -0.138 nan 8.270 nan 0.000 0.508 56 R N -2.141 118.118 120.500 -0.402 0.000 3.910 56 R HA -0.204 4.139 4.340 0.004 0.000 0.415 56 R C 0.742 176.586 176.300 -0.761 0.000 0.241 56 R CA 1.543 57.012 56.100 -1.051 0.000 1.327 56 R CB -2.087 27.591 30.300 -1.038 0.000 1.012 56 R HN 0.525 nan 8.270 nan 0.000 0.557 57 G N -0.411 108.054 108.800 -0.559 0.000 2.278 57 G HA2 0.079 4.041 3.960 0.004 0.000 0.265 57 G HA3 0.079 4.041 3.960 0.004 0.000 0.265 57 G C -1.459 173.632 174.900 0.319 0.000 1.329 57 G CA -0.167 44.907 45.100 -0.045 0.000 1.017 57 G HN 0.429 nan 8.290 nan 0.000 0.472 58 R N -0.502 120.213 120.500 0.359 0.000 2.297 58 R HA 0.553 4.895 4.340 0.004 0.000 0.308 58 R C -1.271 175.421 176.300 0.654 0.000 1.029 58 R CA -0.359 56.020 56.100 0.464 0.000 0.929 58 R CB 1.468 31.885 30.300 0.194 0.000 1.046 58 R HN 0.377 nan 8.270 nan 0.000 0.461 59 F N 3.640 123.859 119.950 0.448 0.000 2.467 59 F HA 0.357 4.886 4.527 0.003 0.000 0.336 59 F C -0.779 175.044 175.800 0.038 0.000 1.123 59 F CA -0.874 57.191 58.000 0.109 0.000 0.964 59 F CB 1.040 39.974 39.000 -0.111 0.000 1.136 59 F HN 0.246 nan 8.300 nan 0.000 0.447 60 L N 5.827 126.745 121.223 -0.508 0.000 2.313 60 L HA 0.393 4.735 4.340 0.004 0.000 0.283 60 L C -1.498 175.136 176.870 -0.394 0.000 1.013 60 L CA -0.392 54.066 54.840 -0.637 0.000 0.816 60 L CB 1.379 42.678 42.059 -1.267 0.000 1.236 60 L HN 0.643 nan 8.230 nan 0.000 0.419 61 D N 7.228 127.552 120.400 -0.126 0.000 2.412 61 D HA 0.367 5.010 4.640 0.004 0.000 0.276 61 D C -2.561 173.725 176.300 -0.024 0.000 1.196 61 D CA -1.715 52.325 54.000 0.067 0.000 0.905 61 D CB 1.448 42.423 40.800 0.292 0.000 1.081 61 D HN 0.187 nan 8.370 nan 0.000 0.502 62 P HA 0.212 nan 4.420 nan 0.000 0.279 62 P C -0.045 177.283 177.300 0.045 0.000 1.239 62 P CA -0.301 62.693 63.100 -0.177 0.000 0.789 62 P CB 0.498 32.096 31.700 -0.171 0.000 0.933 63 F N -1.878 118.058 119.950 -0.023 0.000 2.965 63 F HA -0.240 4.289 4.527 0.004 0.000 0.287 63 F C 0.973 176.798 175.800 0.041 0.000 0.790 63 F CA 0.180 58.187 58.000 0.012 0.000 1.279 63 F CB -1.932 37.085 39.000 0.029 0.000 1.409 63 F HN 0.407 nan 8.300 nan 0.000 0.446 64 A N 0.592 123.496 122.820 0.140 0.000 2.448 64 A HA 0.588 4.910 4.320 0.004 0.000 0.239 64 A C 1.122 178.767 177.584 0.102 0.000 1.080 64 A CA 0.635 52.746 52.037 0.124 0.000 0.779 64 A CB 0.174 19.208 19.000 0.056 0.000 1.026 64 A HN 0.555 nan 8.150 nan 0.000 0.499 65 G N -0.640 108.210 108.800 0.082 0.000 2.930 65 G HA2 0.295 4.257 3.960 0.004 0.000 0.209 65 G HA3 0.295 4.257 3.960 0.004 0.000 0.209 65 G C 1.153 176.071 174.900 0.030 0.000 2.018 65 G CA 0.707 45.841 45.100 0.057 0.000 0.751 65 G HN 0.677 nan 8.290 nan 0.000 0.770 66 S N 0.130 115.841 115.700 0.018 0.000 2.515 66 S HA 0.292 4.764 4.470 0.004 0.000 0.231 66 S C 1.553 176.153 174.600 -0.001 0.000 0.987 66 S CA 1.240 59.443 58.200 0.004 0.000 0.936 66 S CB 0.209 63.407 63.200 -0.003 0.000 0.766 66 S HN 1.805 nan 8.310 nan 0.000 0.528 67 G N 0.531 109.336 108.800 0.008 0.000 2.138 67 G HA2 -0.142 3.821 3.960 0.004 0.000 0.193 67 G HA3 -0.142 3.821 3.960 0.004 0.000 0.193 67 G C 0.803 175.686 174.900 -0.029 0.000 0.998 67 G CA 0.264 45.363 45.100 -0.002 0.000 0.668 67 G HN 0.552 nan 8.290 nan 0.000 0.516 68 A N -0.430 122.375 122.820 -0.026 0.000 1.881 68 A HA -0.006 4.316 4.320 0.004 0.000 0.219 68 A C 2.651 180.172 177.584 -0.106 0.000 1.215 68 A CA 3.432 55.435 52.037 -0.057 0.000 0.648 68 A CB -0.746 18.235 19.000 -0.032 0.000 0.832 68 A HN 1.575 nan 8.150 nan 0.000 0.455 69 V N -0.403 119.453 119.914 -0.096 0.000 2.346 69 V HA 0.028 4.151 4.120 0.004 0.000 0.244 69 V C 2.438 178.414 176.094 -0.198 0.000 1.037 69 V CA 2.446 64.640 62.300 -0.177 0.000 1.029 69 V CB -0.891 30.674 31.823 -0.430 0.000 0.663 69 V HN 0.575 nan 8.190 nan 0.000 0.454 70 G N -0.284 108.471 108.800 -0.074 0.000 2.422 70 G HA2 -0.185 3.778 3.960 0.004 0.000 0.218 70 G HA3 -0.185 3.778 3.960 0.004 0.000 0.218 70 G C 1.540 176.336 174.900 -0.173 0.000 1.146 70 G CA 1.125 46.182 45.100 -0.072 0.000 0.769 70 G HN 0.526 nan 8.290 nan 0.000 0.547 71 L N -0.080 121.054 121.223 -0.150 0.000 2.217 71 L HA 0.047 4.389 4.340 0.004 0.000 0.211 71 L C 2.691 179.414 176.870 -0.246 0.000 1.107 71 L CA 1.037 55.787 54.840 -0.150 0.000 0.783 71 L CB -0.163 41.833 42.059 -0.106 0.000 0.919 71 L HN 0.237 nan 8.230 nan 0.000 0.442 72 E N 0.841 120.818 120.200 -0.371 0.000 2.072 72 E HA -0.192 4.160 4.350 0.004 0.000 0.191 72 E C 2.152 178.314 176.600 -0.730 0.000 0.985 72 E CA 1.507 57.550 56.400 -0.594 0.000 0.801 72 E CB -0.038 29.165 29.700 -0.829 0.000 0.750 72 E HN 0.345 nan 8.360 nan 0.000 0.452 73 A N 0.896 123.267 122.820 -0.749 0.000 1.877 73 A HA -0.065 4.258 4.320 0.004 0.000 0.216 73 A C 2.473 179.997 177.584 -0.100 0.000 1.186 73 A CA 2.173 53.859 52.037 -0.584 0.000 0.620 73 A CB -1.147 17.077 19.000 -1.294 0.000 0.822 73 A HN 0.400 nan 8.150 nan 0.000 0.443 74 A N -0.781 121.963 122.820 -0.126 0.000 1.883 74 A HA -0.142 4.180 4.320 0.004 0.000 0.217 74 A C 2.491 180.057 177.584 -0.031 0.000 1.186 74 A CA 2.259 54.289 52.037 -0.012 0.000 0.624 74 A CB -1.040 17.944 19.000 -0.027 0.000 0.822 74 A HN 0.619 nan 8.150 nan 0.000 0.444 75 S N -0.515 115.122 115.700 -0.104 0.000 2.442 75 S HA -0.136 4.336 4.470 0.004 0.000 0.236 75 S C 1.406 175.959 174.600 -0.078 0.000 1.007 75 S CA 1.441 59.581 58.200 -0.100 0.000 0.965 75 S CB -0.346 62.766 63.200 -0.146 0.000 0.773 75 S HN 0.655 nan 8.310 nan 0.000 0.504 76 E N -0.521 119.645 120.200 -0.057 0.000 2.419 76 E HA 0.278 4.631 4.350 0.004 0.000 0.190 76 E C 0.973 177.584 176.600 0.018 0.000 1.040 76 E CA 0.261 56.664 56.400 0.005 0.000 0.900 76 E CB 0.215 29.941 29.700 0.044 0.000 1.054 76 E HN 0.594 nan 8.360 nan 0.000 0.462 77 G N 0.856 109.655 108.800 -0.002 0.000 2.176 77 G HA2 -0.227 3.735 3.960 0.004 0.000 0.232 77 G HA3 -0.227 3.735 3.960 0.004 0.000 0.232 77 G C -0.292 174.538 174.900 -0.117 0.000 0.986 77 G CA -0.386 44.665 45.100 -0.081 0.000 0.643 77 G HN 0.173 nan 8.290 nan 0.000 0.522 78 W N 0.706 122.001 121.300 -0.008 0.000 2.283 78 W HA 0.608 5.270 4.660 0.003 0.000 0.341 78 W C 0.785 177.335 176.519 0.053 0.000 1.206 78 W CA -0.539 56.833 57.345 0.046 0.000 1.294 78 W CB 0.670 30.168 29.460 0.064 0.000 1.154 78 W HN 0.123 nan 8.180 nan 0.000 0.613 79 E N 1.776 122.187 120.200 0.351 0.000 1.963 79 E HA 0.458 4.810 4.350 0.004 0.000 0.274 79 E C -0.621 176.183 176.600 0.341 0.000 1.061 79 E CA -0.349 56.200 56.400 0.247 0.000 0.847 79 E CB 0.100 29.905 29.700 0.176 0.000 1.083 79 E HN 0.460 nan 8.360 nan 0.000 0.402 80 A N 3.600 126.586 122.820 0.276 0.000 2.309 80 A HA 0.466 4.789 4.320 0.004 0.000 0.298 80 A C -0.558 177.167 177.584 0.235 0.000 1.165 80 A CA -0.553 51.656 52.037 0.286 0.000 0.821 80 A CB 1.233 20.332 19.000 0.165 0.000 1.102 80 A HN 0.425 nan 8.150 nan 0.000 0.500 81 V N 3.648 123.712 119.914 0.250 0.000 2.407 81 V HA 0.382 4.505 4.120 0.004 0.000 0.291 81 V C -1.056 175.046 176.094 0.013 0.000 1.018 81 V CA -0.282 62.114 62.300 0.160 0.000 0.842 81 V CB 1.132 33.136 31.823 0.301 0.000 0.996 81 V HN 0.709 nan 8.190 nan 0.000 0.426 82 L N 6.039 127.245 121.223 -0.028 0.000 2.325 82 L HA 0.680 5.022 4.340 0.004 0.000 0.281 82 L C -0.241 176.523 176.870 -0.176 0.000 1.004 82 L CA -0.309 54.485 54.840 -0.077 0.000 0.823 82 L CB 1.847 43.898 42.059 -0.012 0.000 1.236 82 L HN 0.505 nan 8.230 nan 0.000 0.415 83 V N 2.359 122.099 119.914 -0.290 0.000 2.495 83 V HA 0.931 5.053 4.120 0.004 0.000 0.298 83 V C -0.996 174.958 176.094 -0.233 0.000 1.031 83 V CA -0.139 61.951 62.300 -0.349 0.000 0.871 83 V CB 1.784 33.178 31.823 -0.716 0.000 0.988 83 V HN 0.891 nan 8.190 nan 0.000 0.432 84 E N 4.333 124.441 120.200 -0.153 0.000 2.304 84 E HA 0.412 4.764 4.350 0.004 0.000 0.277 84 E C 0.121 176.681 176.600 -0.066 0.000 0.898 84 E CA -0.217 56.128 56.400 -0.091 0.000 0.764 84 E CB 2.168 31.850 29.700 -0.029 0.000 1.216 84 E HN 0.778 nan 8.360 nan 0.000 0.419 85 K N 2.321 122.691 120.400 -0.050 0.000 2.211 85 K HA 0.110 4.432 4.320 0.004 0.000 0.201 85 K C 0.298 176.899 176.600 0.001 0.000 1.052 85 K CA 0.192 56.465 56.287 -0.024 0.000 0.973 85 K CB 0.081 32.570 32.500 -0.018 0.000 0.766 85 K HN 0.334 nan 8.250 nan 0.000 0.466 86 D N 3.484 123.893 120.400 0.015 0.000 2.349 86 D HA 0.047 4.690 4.640 0.004 0.000 0.266 86 D C -1.379 174.928 176.300 0.011 0.000 1.293 86 D CA -2.369 51.642 54.000 0.019 0.000 0.926 86 D CB 1.319 42.136 40.800 0.029 0.000 1.090 86 D HN 0.026 nan 8.370 nan 0.000 0.502 87 P HA -0.207 nan 4.420 nan 0.000 0.217 87 P C 1.021 178.325 177.300 0.006 0.000 1.148 87 P CA 1.089 64.193 63.100 0.007 0.000 0.834 87 P CB 0.509 32.213 31.700 0.007 0.000 0.783 88 E N -0.018 120.187 120.200 0.008 0.000 2.017 88 E HA -0.133 4.220 4.350 0.004 0.000 0.193 88 E C 2.291 178.895 176.600 0.007 0.000 0.997 88 E CA 1.321 57.725 56.400 0.007 0.000 0.804 88 E CB -0.538 29.167 29.700 0.008 0.000 0.757 88 E HN 0.150 nan 8.360 nan 0.000 0.448 89 A N 1.037 123.863 122.820 0.010 0.000 1.908 89 A HA -0.172 4.151 4.320 0.004 0.000 0.218 89 A C 2.502 180.090 177.584 0.007 0.000 1.181 89 A CA 1.439 53.483 52.037 0.011 0.000 0.627 89 A CB -0.770 18.242 19.000 0.021 0.000 0.818 89 A HN 0.138 nan 8.150 nan 0.000 0.445 90 V N -0.118 119.799 119.914 0.004 0.000 2.407 90 V HA -0.267 3.855 4.120 0.004 0.000 0.248 90 V C 2.620 178.714 176.094 0.001 0.000 1.055 90 V CA 2.305 64.605 62.300 0.000 0.000 1.049 90 V CB -0.833 30.989 31.823 -0.002 0.000 0.662 90 V HN 0.675 nan 8.190 nan 0.000 0.455 91 R N -0.104 120.397 120.500 0.002 0.000 2.070 91 R HA -0.134 4.209 4.340 0.004 0.000 0.233 91 R C 2.305 178.605 176.300 -0.000 0.000 1.137 91 R CA 1.705 57.806 56.100 0.001 0.000 0.945 91 R CB -0.290 30.011 30.300 0.002 0.000 0.845 91 R HN 0.432 nan 8.270 nan 0.000 0.430 92 L N 0.729 121.952 121.223 0.000 0.000 2.083 92 L HA -0.185 4.158 4.340 0.004 0.000 0.209 92 L C 2.584 179.452 176.870 -0.004 0.000 1.083 92 L CA 0.874 55.713 54.840 -0.002 0.000 0.752 92 L CB -0.451 41.607 42.059 -0.001 0.000 0.899 92 L HN 0.381 nan 8.230 nan 0.000 0.433 93 L N 0.149 121.371 121.223 -0.002 0.000 2.012 93 L HA -0.262 4.081 4.340 0.004 0.000 0.210 93 L C 2.665 179.532 176.870 -0.005 0.000 1.073 93 L CA 1.709 56.547 54.840 -0.004 0.000 0.748 93 L CB -0.172 41.886 42.059 -0.002 0.000 0.891 93 L HN 0.289 nan 8.230 nan 0.000 0.431 94 K N -0.428 119.970 120.400 -0.003 0.000 2.097 94 K HA -0.171 4.151 4.320 0.004 0.000 0.205 94 K C 1.851 178.449 176.600 -0.004 0.000 1.050 94 K CA 1.353 57.639 56.287 -0.002 0.000 0.938 94 K CB -0.068 32.432 32.500 0.000 0.000 0.718 94 K HN 0.453 nan 8.250 nan 0.000 0.442 95 E N 0.772 120.969 120.200 -0.005 0.000 2.110 95 E HA -0.144 4.208 4.350 0.004 0.000 0.193 95 E C 1.723 178.317 176.600 -0.010 0.000 0.988 95 E CA 0.795 57.191 56.400 -0.006 0.000 0.804 95 E CB -0.054 29.642 29.700 -0.006 0.000 0.745 95 E HN 0.281 nan 8.360 nan 0.000 0.458 96 N N 0.567 119.260 118.700 -0.012 0.000 2.270 96 N HA -0.095 4.648 4.740 0.004 0.000 0.181 96 N C 1.923 177.421 175.510 -0.020 0.000 1.016 96 N CA 0.571 53.610 53.050 -0.018 0.000 0.870 96 N CB -0.151 38.323 38.487 -0.020 0.000 0.979 96 N HN -0.004 nan 8.380 nan 0.000 0.431 97 V N 1.741 121.646 119.914 -0.015 0.000 2.407 97 V HA -0.158 3.965 4.120 0.004 0.000 0.248 97 V C 2.466 178.553 176.094 -0.013 0.000 1.055 97 V CA 1.330 63.622 62.300 -0.014 0.000 1.049 97 V CB -0.229 31.590 31.823 -0.006 0.000 0.662 97 V HN 0.248 nan 8.190 nan 0.000 0.455 98 R N 0.092 120.585 120.500 -0.011 0.000 2.062 98 R HA -0.052 4.291 4.340 0.004 0.000 0.231 98 R C 2.459 178.751 176.300 -0.013 0.000 1.136 98 R CA 1.365 57.459 56.100 -0.010 0.000 0.948 98 R CB -0.532 29.764 30.300 -0.007 0.000 0.845 98 R HN 0.482 nan 8.270 nan 0.000 0.430 99 R N 0.065 120.556 120.500 -0.015 0.000 2.103 99 R HA -0.117 4.225 4.340 0.004 0.000 0.242 99 R C 2.269 178.556 176.300 -0.022 0.000 1.142 99 R CA 2.104 58.193 56.100 -0.018 0.000 0.960 99 R CB -0.626 29.662 30.300 -0.019 0.000 0.858 99 R HN 0.404 nan 8.270 nan 0.000 0.439 100 T N -2.969 111.569 114.554 -0.026 0.000 3.067 100 T HA 0.088 4.440 4.350 0.004 0.000 0.261 100 T C 1.480 176.164 174.700 -0.027 0.000 1.110 100 T CA 0.616 62.696 62.100 -0.032 0.000 1.113 100 T CB 0.195 69.037 68.868 -0.043 0.000 0.917 100 T HN 0.435 nan 8.240 nan 0.000 0.499 101 G N 1.376 110.164 108.800 -0.021 0.000 2.225 101 G HA2 -0.218 3.745 3.960 0.004 0.000 0.267 101 G HA3 -0.218 3.745 3.960 0.004 0.000 0.267 101 G C -0.076 174.814 174.900 -0.016 0.000 1.024 101 G CA 0.469 45.559 45.100 -0.016 0.000 0.784 101 G HN 0.654 nan 8.290 nan 0.000 0.507 102 L N -0.178 121.034 121.223 -0.018 0.000 2.399 102 L HA 0.664 5.006 4.340 0.004 0.000 0.265 102 L C 1.184 178.051 176.870 -0.004 0.000 1.089 102 L CA -0.396 54.434 54.840 -0.016 0.000 0.802 102 L CB 1.512 43.555 42.059 -0.027 0.000 1.180 102 L HN 0.169 nan 8.230 nan 0.000 0.454 103 G N 1.029 109.832 108.800 0.004 0.000 2.329 103 G HA2 0.626 4.588 3.960 0.004 0.000 0.309 103 G HA3 0.626 4.588 3.960 0.004 0.000 0.309 103 G C -0.818 174.099 174.900 0.028 0.000 1.110 103 G CA -0.106 45.003 45.100 0.015 0.000 0.923 103 G HN 0.738 nan 8.290 nan 0.000 0.430 104 A N 3.181 126.019 122.820 0.031 0.000 2.549 104 A HA 0.796 5.119 4.320 0.004 0.000 0.297 104 A C -0.339 177.275 177.584 0.049 0.000 1.061 104 A CA -0.902 51.164 52.037 0.047 0.000 0.690 104 A CB 1.542 20.561 19.000 0.031 0.000 1.287 104 A HN 0.768 nan 8.150 nan 0.000 0.402 105 R N 1.454 121.997 120.500 0.071 0.000 2.254 105 R HA 0.573 4.915 4.340 0.004 0.000 0.318 105 R C -1.491 174.836 176.300 0.045 0.000 1.031 105 R CA -0.171 55.970 56.100 0.068 0.000 0.905 105 R CB 0.806 31.169 30.300 0.105 0.000 1.050 105 R HN 0.460 nan 8.270 nan 0.000 0.456 106 V N 5.970 125.901 119.914 0.028 0.000 2.357 106 V HA 0.271 4.393 4.120 0.004 0.000 0.284 106 V C -0.490 175.606 176.094 0.003 0.000 1.018 106 V CA -0.696 61.607 62.300 0.004 0.000 0.841 106 V CB 1.732 33.556 31.823 0.003 0.000 0.991 106 V HN 0.527 nan 8.190 nan 0.000 0.437 107 V N 4.649 124.543 119.914 -0.033 0.000 2.313 107 V HA 0.525 4.648 4.120 0.004 0.000 0.278 107 V C 0.632 176.700 176.094 -0.044 0.000 1.017 107 V CA -0.573 61.716 62.300 -0.019 0.000 0.823 107 V CB 1.470 33.272 31.823 -0.034 0.000 1.010 107 V HN 0.919 nan 8.190 nan 0.000 0.443 108 A N 7.573 130.387 122.820 -0.009 0.000 2.922 108 A HA 0.740 5.063 4.320 0.004 0.000 0.298 108 A C -0.383 177.198 177.584 -0.004 0.000 1.588 108 A CA -0.041 51.988 52.037 -0.014 0.000 1.288 108 A CB -0.733 18.266 19.000 -0.002 0.000 1.130 108 A HN 1.087 nan 8.150 nan 0.000 0.557 109 L N -0.844 120.366 121.223 -0.023 0.000 2.869 109 L HA 0.682 5.025 4.340 0.004 0.000 0.265 109 L C -3.135 173.710 176.870 -0.042 0.000 1.011 109 L CA -2.070 52.767 54.840 -0.005 0.000 0.913 109 L CB 0.957 43.040 42.059 0.041 0.000 1.490 109 L HN 0.094 nan 8.230 nan 0.000 0.410 110 P HA 0.062 nan 4.420 nan 0.000 0.266 110 P C 0.904 178.153 177.300 -0.085 0.000 1.195 110 P CA -0.121 62.937 63.100 -0.070 0.000 0.768 110 P CB 1.179 32.867 31.700 -0.020 0.000 0.838 111 V N 3.308 123.080 119.914 -0.237 0.000 2.469 111 V HA -0.247 3.875 4.120 0.004 0.000 0.251 111 V C 2.457 178.544 176.094 -0.011 0.000 1.064 111 V CA 2.453 64.627 62.300 -0.209 0.000 1.066 111 V CB -1.492 29.997 31.823 -0.557 0.000 0.667 111 V HN 0.671 nan 8.190 nan 0.000 0.461 112 E N -0.017 120.174 120.200 -0.014 0.000 2.338 112 E HA -0.125 4.228 4.350 0.004 0.000 0.197 112 E C 1.861 178.481 176.600 0.032 0.000 1.007 112 E CA 1.299 57.714 56.400 0.025 0.000 0.849 112 E CB -0.175 29.540 29.700 0.026 0.000 0.774 112 E HN 0.476 nan 8.360 nan 0.000 0.506 113 V N 0.169 120.110 119.914 0.045 0.000 2.672 113 V HA -0.066 4.056 4.120 0.004 0.000 0.242 113 V C 1.810 177.942 176.094 0.063 0.000 1.059 113 V CA 0.845 63.171 62.300 0.044 0.000 1.081 113 V CB -0.465 31.385 31.823 0.044 0.000 0.752 113 V HN 0.247 nan 8.190 nan 0.000 0.472 114 F N 1.145 121.074 119.950 -0.035 0.000 2.069 114 F HA -0.192 4.337 4.527 0.003 0.000 0.298 114 F C 2.039 177.839 175.800 0.000 0.000 1.113 114 F CA 1.828 59.815 58.000 -0.021 0.000 1.214 114 F CB -0.314 38.657 39.000 -0.048 0.000 0.978 114 F HN 0.011 nan 8.300 nan 0.000 0.474 115 L N 0.285 121.516 121.223 0.014 0.000 1.978 115 L HA -0.228 4.114 4.340 0.004 0.000 0.218 115 L C -0.257 176.523 176.870 -0.150 0.000 1.075 115 L CA 1.979 56.775 54.840 -0.072 0.000 0.767 115 L CB -2.448 39.651 42.059 0.067 0.000 0.890 115 L HN 0.162 nan 8.230 nan 0.000 0.434 116 P HA -0.183 nan 4.420 nan 0.000 0.214 116 P C 1.341 178.571 177.300 -0.116 0.000 1.163 116 P CA 1.430 64.486 63.100 -0.072 0.000 0.889 116 P CB 0.019 31.696 31.700 -0.039 0.000 0.790 117 E N -0.569 119.539 120.200 -0.154 0.000 2.110 117 E HA -0.146 4.206 4.350 0.004 0.000 0.193 117 E C 2.123 178.581 176.600 -0.237 0.000 0.988 117 E CA 1.140 57.443 56.400 -0.162 0.000 0.804 117 E CB -0.581 29.041 29.700 -0.130 0.000 0.745 117 E HN 0.135 nan 8.360 nan 0.000 0.458 118 A N 1.725 124.271 122.820 -0.457 0.000 1.908 118 A HA -0.258 4.064 4.320 0.004 0.000 0.218 118 A C 2.056 179.534 177.584 -0.177 0.000 1.181 118 A CA 1.629 53.399 52.037 -0.445 0.000 0.627 118 A CB -0.383 18.130 19.000 -0.811 0.000 0.818 118 A HN 0.055 nan 8.150 nan 0.000 0.445 119 K N -0.461 119.858 120.400 -0.135 0.000 2.009 119 K HA -0.138 4.184 4.320 0.004 0.000 0.210 119 K C 2.208 178.778 176.600 -0.049 0.000 1.049 119 K CA 1.305 57.560 56.287 -0.053 0.000 0.929 119 K CB -0.367 32.114 32.500 -0.032 0.000 0.714 119 K HN 0.381 nan 8.250 nan 0.000 0.440 120 A N 1.162 123.947 122.820 -0.059 0.000 1.986 120 A HA -0.218 4.104 4.320 0.004 0.000 0.220 120 A C 1.733 179.292 177.584 -0.041 0.000 1.171 120 A CA 1.561 53.572 52.037 -0.043 0.000 0.640 120 A CB -0.430 18.544 19.000 -0.043 0.000 0.811 120 A HN 0.526 nan 8.150 nan 0.000 0.451 121 Q N -1.376 118.391 119.800 -0.055 0.000 2.444 121 Q HA 0.256 4.599 4.340 0.004 0.000 0.206 121 Q C 1.036 177.010 176.000 -0.042 0.000 0.948 121 Q CA 0.269 56.046 55.803 -0.044 0.000 0.946 121 Q CB -0.058 28.652 28.738 -0.048 0.000 1.027 121 Q HN 0.864 nan 8.270 nan 0.000 0.513 122 G N 1.685 110.461 108.800 -0.040 0.000 2.198 122 G HA2 -0.238 3.724 3.960 0.004 0.000 0.260 122 G HA3 -0.238 3.724 3.960 0.004 0.000 0.260 122 G C -0.275 174.589 174.900 -0.060 0.000 1.025 122 G CA -0.072 45.005 45.100 -0.038 0.000 0.769 122 G HN 0.240 nan 8.290 nan 0.000 0.507 123 E N -0.222 119.940 120.200 -0.063 0.000 2.360 123 E HA 0.515 4.867 4.350 0.004 0.000 0.269 123 E C 0.790 177.300 176.600 -0.149 0.000 1.022 123 E CA 0.211 56.537 56.400 -0.124 0.000 0.887 123 E CB 1.006 30.691 29.700 -0.025 0.000 0.990 123 E HN 0.506 nan 8.360 nan 0.000 0.426 124 R N 1.464 121.727 120.500 -0.396 0.000 2.698 124 R HA 0.542 4.884 4.340 0.004 0.000 0.275 124 R C -1.140 174.788 176.300 -0.619 0.000 1.001 124 R CA -0.471 55.454 56.100 -0.291 0.000 0.896 124 R CB 1.365 31.593 30.300 -0.121 0.000 1.218 124 R HN 0.332 nan 8.270 nan 0.000 0.462 125 F N -1.040 118.903 119.950 -0.013 0.000 2.613 125 F HA 0.359 4.888 4.527 0.003 0.000 0.314 125 F C 1.074 176.827 175.800 -0.078 0.000 1.075 125 F CA -0.832 57.154 58.000 -0.023 0.000 0.945 125 F CB 2.401 41.368 39.000 -0.055 0.000 1.310 125 F HN 0.408 nan 8.300 nan 0.000 0.467 126 T N 0.144 114.785 114.554 0.145 0.000 3.009 126 T HA 0.183 4.535 4.350 0.004 0.000 0.258 126 T C 0.090 174.679 174.700 -0.185 0.000 1.063 126 T CA 0.756 62.844 62.100 -0.020 0.000 1.139 126 T CB 0.161 69.050 68.868 0.034 0.000 0.890 126 T HN 0.195 nan 8.240 nan 0.000 0.471 127 V N 0.745 120.535 119.914 -0.207 0.000 2.760 127 V HA 0.776 4.898 4.120 0.004 0.000 0.309 127 V C -1.205 174.504 176.094 -0.642 0.000 1.077 127 V CA -1.314 60.713 62.300 -0.455 0.000 0.910 127 V CB 1.849 33.305 31.823 -0.612 0.000 1.008 127 V HN 0.253 nan 8.190 nan 0.000 0.424 128 A N 4.128 126.590 122.820 -0.596 0.000 2.410 128 A HA 0.817 5.139 4.320 0.004 0.000 0.289 128 A C -1.160 176.210 177.584 -0.357 0.000 1.200 128 A CA -0.324 51.388 52.037 -0.542 0.000 0.751 128 A CB 0.705 19.470 19.000 -0.392 0.000 1.161 128 A HN 0.788 nan 8.150 nan 0.000 0.459 132 P HA 0.412 nan 4.420 nan 0.000 0.274 132 P C -2.785 174.335 177.300 -0.299 0.000 1.246 132 P CA -1.142 61.595 63.100 -0.605 0.000 0.795 132 P CB 0.053 31.029 31.700 -1.206 0.000 1.006 133 P HA 0.000 nan 4.420 nan 0.000 0.266 133 P C 0.735 178.007 177.300 -0.047 0.000 1.215 133 P CA 0.272 63.250 63.100 -0.203 0.000 0.763 133 P CB 0.140 31.751 31.700 -0.148 0.000 0.806 134 Y N 1.374 121.612 120.300 -0.103 0.000 2.516 134 Y HA -0.197 4.355 4.550 0.004 0.000 0.284 134 Y C 1.836 177.684 175.900 -0.086 0.000 1.166 134 Y CA -0.284 57.767 58.100 -0.081 0.000 1.350 134 Y CB -0.197 38.247 38.460 -0.028 0.000 0.967 134 Y HN 0.425 nan 8.280 nan 0.000 0.568 138 L N 2.219 123.235 121.223 -0.346 0.000 2.536 138 L HA 0.512 4.854 4.340 0.004 0.000 0.282 138 L C 1.343 177.861 176.870 -0.586 0.000 1.174 138 L CA 0.569 55.010 54.840 -0.665 0.000 0.989 138 L CB 0.004 41.735 42.059 -0.546 0.000 1.311 138 L HN 0.544 nan 8.230 nan 0.000 0.455 139 A N 2.406 124.897 122.820 -0.547 0.000 3.552 139 A HA 0.064 4.387 4.320 0.004 0.000 0.197 139 A C 1.626 179.128 177.584 -0.137 0.000 1.306 139 A CA 0.500 52.412 52.037 -0.208 0.000 1.195 139 A CB -1.041 17.875 19.000 -0.140 0.000 0.849 139 A HN 0.513 nan 8.150 nan 0.000 0.402 140 A N 0.346 123.076 122.820 -0.150 0.000 1.898 140 A HA 0.187 4.509 4.320 0.004 0.000 0.216 140 A C 2.038 179.574 177.584 -0.079 0.000 1.181 140 A CA 1.673 53.658 52.037 -0.087 0.000 0.620 140 A CB -0.696 18.260 19.000 -0.073 0.000 0.819 140 A HN 0.655 nan 8.150 nan 0.000 0.442 141 L N -1.642 119.485 121.223 -0.159 0.000 2.017 141 L HA -0.176 4.166 4.340 0.004 0.000 0.208 141 L C 2.579 179.456 176.870 0.013 0.000 1.073 141 L CA 1.545 56.329 54.840 -0.094 0.000 0.745 141 L CB -0.658 41.286 42.059 -0.191 0.000 0.894 141 L HN 0.477 nan 8.230 nan 0.000 0.432 142 F N -0.255 119.674 119.950 -0.034 0.000 2.134 142 F HA -0.165 4.365 4.527 0.005 0.000 0.299 142 F C 2.556 178.296 175.800 -0.099 0.000 1.097 142 F CA 0.537 58.496 58.000 -0.068 0.000 1.264 142 F CB -0.770 38.170 39.000 -0.100 0.000 1.001 142 F HN 0.131 nan 8.300 nan 0.000 0.479 143 G N -0.020 108.835 108.800 0.091 0.000 2.440 143 G HA2 -0.226 3.736 3.960 0.004 0.000 0.218 143 G HA3 -0.226 3.736 3.960 0.004 0.000 0.218 143 G C 1.521 176.415 174.900 -0.011 0.000 1.154 143 G CA 0.754 45.857 45.100 0.005 0.000 0.767 143 G HN 0.215 nan 8.290 nan 0.000 0.552 144 E N 0.144 120.354 120.200 0.016 0.000 2.072 144 E HA -0.037 4.315 4.350 0.004 0.000 0.191 144 E C 2.502 179.120 176.600 0.030 0.000 0.985 144 E CA 0.289 56.702 56.400 0.023 0.000 0.801 144 E CB -0.397 29.329 29.700 0.042 0.000 0.750 144 E HN 0.420 nan 8.360 nan 0.000 0.452 145 L N 0.692 121.950 121.223 0.057 0.000 1.994 145 L HA -0.181 4.161 4.340 0.004 0.000 0.208 145 L C 2.478 179.302 176.870 -0.078 0.000 1.071 145 L CA 1.085 55.971 54.840 0.076 0.000 0.745 145 L CB -0.286 41.862 42.059 0.147 0.000 0.892 145 L HN 0.140 nan 8.230 nan 0.000 0.431 146 L N -0.220 120.830 121.223 -0.288 0.000 2.079 146 L HA -0.207 4.135 4.340 0.004 0.000 0.210 146 L C 2.744 179.455 176.870 -0.265 0.000 1.081 146 L CA 1.235 55.726 54.840 -0.582 0.000 0.752 146 L CB -0.798 41.003 42.059 -0.431 0.000 0.896 146 L HN 0.309 nan 8.230 nan 0.000 0.433 147 A N -0.109 122.643 122.820 -0.113 0.000 2.016 147 A HA -0.141 4.182 4.320 0.004 0.000 0.217 147 A C 2.517 180.105 177.584 0.006 0.000 1.162 147 A CA 1.312 53.323 52.037 -0.043 0.000 0.662 147 A CB -0.529 18.456 19.000 -0.026 0.000 0.812 147 A HN 0.497 nan 8.150 nan 0.000 0.450 148 S N -0.624 115.097 115.700 0.034 0.000 2.419 148 S HA 0.143 4.615 4.470 0.004 0.000 0.235 148 S C 1.632 176.296 174.600 0.105 0.000 1.019 148 S CA 1.400 59.643 58.200 0.072 0.000 0.982 148 S CB -1.029 62.236 63.200 0.108 0.000 0.789 148 S HN 1.990 nan 8.310 nan 0.000 0.490 149 G N 1.021 109.914 108.800 0.154 0.000 2.249 149 G HA2 -0.234 3.728 3.960 0.004 0.000 0.273 149 G HA3 -0.234 3.728 3.960 0.004 0.000 0.273 149 G C 0.410 175.431 174.900 0.201 0.000 1.036 149 G CA 0.587 45.798 45.100 0.186 0.000 0.824 149 G HN 0.582 nan 8.290 nan 0.000 0.504 150 L N -0.982 120.395 121.223 0.256 0.000 2.395 150 L HA 0.124 4.467 4.340 0.004 0.000 0.218 150 L C 1.276 178.265 176.870 0.199 0.000 1.130 150 L CA 0.296 55.279 54.840 0.238 0.000 0.826 150 L CB 0.025 42.265 42.059 0.303 0.000 0.941 150 L HN 0.197 nan 8.230 nan 0.000 0.451 151 V N 1.599 121.549 119.914 0.060 0.000 2.432 151 V HA 0.046 4.168 4.120 0.004 0.000 0.275 151 V C 0.538 176.633 176.094 0.001 0.000 1.043 151 V CA -0.833 61.408 62.300 -0.098 0.000 0.925 151 V CB 1.137 32.619 31.823 -0.568 0.000 0.985 151 V HN 0.313 nan 8.190 nan 0.000 0.466 152 E N 4.615 124.821 120.200 0.011 0.000 2.422 152 E HA 0.403 4.755 4.350 0.004 0.000 0.260 152 E C 0.217 176.842 176.600 0.041 0.000 1.108 152 E CA -0.414 56.002 56.400 0.027 0.000 0.943 152 E CB 0.802 30.512 29.700 0.016 0.000 0.961 152 E HN 0.733 nan 8.360 nan 0.000 0.443 153 A N 1.381 124.233 122.820 0.053 0.000 2.540 153 A HA 0.370 4.692 4.320 0.004 0.000 0.239 153 A C 1.313 178.947 177.584 0.083 0.000 1.061 153 A CA 0.589 52.667 52.037 0.067 0.000 0.758 153 A CB -0.757 18.278 19.000 0.058 0.000 0.991 153 A HN 1.267 nan 8.150 nan 0.000 0.502 154 G N 1.294 110.158 108.800 0.107 0.000 2.217 154 G HA2 -0.024 3.939 3.960 0.004 0.000 0.246 154 G HA3 -0.024 3.939 3.960 0.004 0.000 0.246 154 G C 0.993 176.034 174.900 0.234 0.000 0.990 154 G CA 0.597 45.790 45.100 0.156 0.000 0.627 154 G HN 1.920 nan 8.290 nan 0.000 0.522 155 G N -0.783 108.099 108.800 0.136 0.000 2.525 155 G HA2 0.676 4.639 3.960 0.004 0.000 0.287 155 G HA3 0.676 4.639 3.960 0.004 0.000 0.287 155 G C -0.313 174.645 174.900 0.095 0.000 1.350 155 G CA -0.546 44.598 45.100 0.073 0.000 1.039 155 G HN 0.751 nan 8.290 nan 0.000 0.513 156 L N -1.230 119.977 121.223 -0.026 0.000 2.409 156 L HA 0.412 4.754 4.340 0.004 0.000 0.262 156 L C -1.559 175.184 176.870 -0.212 0.000 0.992 156 L CA -0.849 53.991 54.840 -0.001 0.000 0.817 156 L CB 2.652 44.806 42.059 0.158 0.000 1.350 156 L HN 0.484 nan 8.230 nan 0.000 0.411 157 Y N 1.502 121.783 120.300 -0.032 0.000 2.328 157 Y HA 0.512 5.064 4.550 0.004 0.000 0.337 157 Y C -0.268 175.554 175.900 -0.131 0.000 0.966 157 Y CA -0.689 57.351 58.100 -0.100 0.000 1.136 157 Y CB 2.053 40.456 38.460 -0.095 0.000 1.170 157 Y HN 0.084 nan 8.280 nan 0.000 0.470 158 V N 6.000 125.886 119.914 -0.047 0.000 2.409 158 V HA 0.443 4.565 4.120 0.004 0.000 0.291 158 V C -0.512 175.384 176.094 -0.329 0.000 1.020 158 V CA -0.884 61.350 62.300 -0.111 0.000 0.848 158 V CB 1.466 33.307 31.823 0.030 0.000 0.990 158 V HN 0.553 nan 8.190 nan 0.000 0.430 159 L N 4.717 125.689 121.223 -0.419 0.000 2.333 159 L HA 0.631 4.974 4.340 0.004 0.000 0.280 159 L C -0.246 176.384 176.870 -0.400 0.000 1.004 159 L CA -0.381 54.052 54.840 -0.679 0.000 0.820 159 L CB 1.674 42.857 42.059 -1.460 0.000 1.247 159 L HN 0.632 nan 8.230 nan 0.000 0.416 160 Q N 3.288 122.927 119.800 -0.269 0.000 2.256 160 Q HA 0.543 4.885 4.340 0.004 0.000 0.257 160 Q C -1.370 174.708 176.000 0.130 0.000 0.936 160 Q CA -0.478 55.256 55.803 -0.115 0.000 0.903 160 Q CB 1.484 30.235 28.738 0.020 0.000 1.263 160 Q HN 0.806 nan 8.270 nan 0.000 0.440 161 H N 0.078 119.192 119.070 0.073 0.000 2.917 161 H HA 0.503 5.062 4.556 0.004 0.000 0.299 161 H C -3.007 172.090 175.328 -0.386 0.000 1.418 161 H CA -1.923 53.997 56.048 -0.214 0.000 1.138 161 H CB 0.350 30.106 29.762 -0.009 0.000 1.830 161 H HN 0.383 nan 8.280 nan 0.000 0.514 162 P HA 0.029 nan 4.420 nan 0.000 0.271 162 P C 0.374 177.726 177.300 0.086 0.000 1.216 162 P CA -0.272 62.693 63.100 -0.225 0.000 0.771 162 P CB 1.387 32.916 31.700 -0.284 0.000 0.864 163 K N 2.227 122.663 120.400 0.059 0.000 2.286 163 K HA -0.218 4.105 4.320 0.004 0.000 0.203 163 K C 0.282 176.948 176.600 0.111 0.000 1.045 163 K CA 1.938 58.285 56.287 0.099 0.000 0.935 163 K CB -0.570 31.956 32.500 0.044 0.000 0.737 163 K HN 0.188 nan 8.250 nan 0.000 0.460 164 D N 0.679 121.116 120.400 0.062 0.000 2.317 164 D HA 0.015 4.657 4.640 0.004 0.000 0.211 164 D C 0.346 176.669 176.300 0.037 0.000 0.966 164 D CA 0.360 54.383 54.000 0.039 0.000 0.876 164 D CB 0.158 40.965 40.800 0.011 0.000 0.927 164 D HN 0.147 nan 8.370 nan 0.000 0.519 165 L N 1.184 122.418 121.223 0.018 0.000 2.331 165 L HA 0.220 4.563 4.340 0.004 0.000 0.278 165 L C -1.119 175.698 176.870 -0.087 0.000 1.106 165 L CA -0.276 54.511 54.840 -0.087 0.000 0.824 165 L CB 0.496 42.422 42.059 -0.222 0.000 1.142 165 L HN 0.035 nan 8.230 nan 0.000 0.443 166 Y N 5.285 125.486 120.300 -0.165 0.000 2.376 166 Y HA 0.559 5.111 4.550 0.003 0.000 0.340 166 Y C -1.350 174.476 175.900 -0.123 0.000 0.965 166 Y CA -0.960 57.065 58.100 -0.125 0.000 1.078 166 Y CB 1.560 39.982 38.460 -0.062 0.000 1.193 166 Y HN 0.490 nan 8.280 nan 0.000 0.452 167 L N 8.321 128.922 121.223 -1.037 0.000 2.386 167 L HA 0.560 4.902 4.340 0.004 0.000 0.271 167 L C -1.967 174.300 176.870 -1.004 0.000 0.993 167 L CA -1.700 52.685 54.840 -0.759 0.000 0.819 167 L CB 2.222 44.033 42.059 -0.413 0.000 1.294 167 L HN 0.500 nan 8.230 nan 0.000 0.414 168 P HA 0.048 nan 4.420 nan 0.000 0.257 168 P C 1.030 178.240 177.300 -0.150 0.000 1.281 168 P CA 0.118 63.066 63.100 -0.253 0.000 0.826 168 P CB 0.572 32.248 31.700 -0.041 0.000 1.237 169 L N -0.796 120.315 121.223 -0.187 0.000 2.191 169 L HA 0.077 4.420 4.340 0.004 0.000 0.212 169 L C 1.475 178.296 176.870 -0.082 0.000 1.103 169 L CA 1.795 56.562 54.840 -0.122 0.000 0.769 169 L CB -1.605 40.367 42.059 -0.144 0.000 0.908 169 L HN 0.129 nan 8.230 nan 0.000 0.438 170 G N -1.621 107.123 108.800 -0.092 0.000 2.561 170 G HA2 0.338 4.300 3.960 0.004 0.000 0.310 170 G HA3 0.338 4.300 3.960 0.004 0.000 0.310 170 G C -1.218 173.662 174.900 -0.032 0.000 1.292 170 G CA -0.584 44.489 45.100 -0.044 0.000 0.811 170 G HN -0.112 nan 8.290 nan 0.000 0.482 171 E N 0.492 120.682 120.200 -0.016 0.000 2.354 171 E HA 0.432 4.784 4.350 0.004 0.000 0.269 171 E C 0.451 177.037 176.600 -0.023 0.000 1.036 171 E CA -0.188 56.206 56.400 -0.010 0.000 0.876 171 E CB 1.173 30.861 29.700 -0.019 0.000 1.009 171 E HN 0.654 nan 8.360 nan 0.000 0.416 172 R N 0.808 121.307 120.500 -0.003 0.000 2.832 172 R HA 0.800 5.143 4.340 0.004 0.000 0.271 172 R C -0.510 175.756 176.300 -0.056 0.000 0.996 172 R CA -1.057 55.037 56.100 -0.010 0.000 0.977 172 R CB 1.387 31.721 30.300 0.056 0.000 1.168 172 R HN 0.111 nan 8.270 nan 0.000 0.482 173 R N 0.771 121.220 120.500 -0.085 0.000 2.514 173 R HA 0.369 4.711 4.340 0.004 0.000 0.296 173 R C -1.330 174.786 176.300 -0.306 0.000 1.012 173 R CA -0.624 55.357 56.100 -0.199 0.000 0.897 173 R CB 2.516 32.745 30.300 -0.118 0.000 1.184 173 R HN 0.436 nan 8.270 nan 0.000 0.440 174 V N 4.080 123.744 119.914 -0.417 0.000 2.481 174 V HA 0.415 4.537 4.120 0.004 0.000 0.286 174 V C -0.871 174.840 176.094 -0.638 0.000 1.042 174 V CA -0.531 61.561 62.300 -0.347 0.000 0.928 174 V CB 1.228 32.948 31.823 -0.171 0.000 0.986 174 V HN 0.660 nan 8.190 nan 0.000 0.462 175 Y N 3.213 123.511 120.300 -0.004 0.000 2.594 175 Y HA 0.573 5.125 4.550 0.003 0.000 0.338 175 Y C 0.971 176.883 175.900 0.020 0.000 1.019 175 Y CA 0.339 58.445 58.100 0.010 0.000 1.306 175 Y CB 1.453 39.923 38.460 0.017 0.000 1.094 175 Y HN 0.936 nan 8.280 nan 0.000 0.534 176 G N 2.033 110.888 108.800 0.092 0.000 2.601 176 G HA2 -0.447 3.515 3.960 0.004 0.000 0.306 176 G HA3 -0.447 3.515 3.960 0.004 0.000 0.306 176 G C 0.925 175.863 174.900 0.063 0.000 1.172 176 G CA 1.091 46.237 45.100 0.076 0.000 0.966 176 G HN 0.515 nan 8.290 nan 0.000 0.542 177 E N 1.773 122.024 120.200 0.084 0.000 2.472 177 E HA 0.254 4.607 4.350 0.004 0.000 0.196 177 E C 0.681 177.334 176.600 0.088 0.000 1.033 177 E CA 0.370 56.817 56.400 0.078 0.000 0.886 177 E CB 0.051 29.804 29.700 0.089 0.000 0.944 177 E HN 0.562 nan 8.360 nan 0.000 0.492 178 N N -0.361 118.406 118.700 0.112 0.000 2.430 178 N HA 0.654 5.397 4.740 0.004 0.000 0.298 178 N C -1.228 174.307 175.510 0.042 0.000 1.130 178 N CA -0.456 52.651 53.050 0.095 0.000 0.894 178 N CB 2.014 40.606 38.487 0.176 0.000 1.209 178 N HN 0.020 nan 8.380 nan 0.000 0.503 179 A N 0.842 123.584 122.820 -0.130 0.000 2.469 179 A HA 0.769 5.091 4.320 0.004 0.000 0.299 179 A C -1.442 175.916 177.584 -0.376 0.000 1.098 179 A CA -0.585 51.332 52.037 -0.201 0.000 0.737 179 A CB 0.979 19.881 19.000 -0.163 0.000 1.312 179 A HN 0.561 nan 8.150 nan 0.000 0.414 180 L N 0.936 122.062 121.223 -0.161 0.000 2.362 180 L HA 0.541 4.883 4.340 0.004 0.000 0.275 180 L C -0.469 176.341 176.870 -0.100 0.000 0.998 180 L CA -0.404 54.355 54.840 -0.134 0.000 0.820 180 L CB 2.498 44.585 42.059 0.047 0.000 1.270 180 L HN 0.727 nan 8.230 nan 0.000 0.415 181 T N 4.132 118.620 114.554 -0.109 0.000 2.770 181 T HA 0.587 4.939 4.350 0.004 0.000 0.283 181 T C -0.483 174.155 174.700 -0.104 0.000 0.988 181 T CA -0.391 61.666 62.100 -0.072 0.000 0.957 181 T CB 0.983 69.808 68.868 -0.072 0.000 0.930 181 T HN 0.118 nan 8.240 nan 0.000 0.443 182 L N 4.236 125.420 121.223 -0.064 0.000 2.287 182 L HA 0.569 4.912 4.340 0.004 0.000 0.287 182 L C -0.349 176.524 176.870 0.004 0.000 1.022 182 L CA -0.584 54.242 54.840 -0.024 0.000 0.814 182 L CB 1.583 43.629 42.059 -0.023 0.000 1.217 182 L HN 0.354 nan 8.230 nan 0.000 0.420 183 V N 2.567 122.509 119.914 0.047 0.000 2.357 183 V HA 0.378 4.501 4.120 0.004 0.000 0.284 183 V C 0.171 176.357 176.094 0.153 0.000 1.018 183 V CA -0.864 61.482 62.300 0.077 0.000 0.841 183 V CB 1.265 33.122 31.823 0.056 0.000 0.991 183 V HN 0.682 nan 8.190 nan 0.000 0.437 184 E N 2.694 122.969 120.200 0.124 0.000 2.349 184 E HA 0.624 4.976 4.350 0.004 0.000 0.265 184 E C -0.816 175.873 176.600 0.149 0.000 1.064 184 E CA -0.306 56.178 56.400 0.141 0.000 0.886 184 E CB 2.110 31.880 29.700 0.116 0.000 1.036 184 E HN 0.460 nan 8.360 nan 0.000 0.413 185 V N 0.000 120.003 119.914 0.148 0.000 2.409 185 V HA 0.000 4.122 4.120 0.004 0.000 0.244 185 V CA 0.000 62.384 62.300 0.141 0.000 1.235 185 V CB 0.000 31.924 31.823 0.168 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556