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 1lul_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FXXSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NXXFLGVFDS DVYDNSAQTV AVEFDTFSNT XWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSXXYTE THDVLSWSFA SKLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 D N 1.599 122.022 120.400 0.038 0.000 2.232 2 D HA 0.652 5.292 4.640 0.001 0.000 0.242 2 D C -0.463 175.868 176.300 0.051 0.000 1.093 2 D CA 0.319 54.345 54.000 0.044 0.000 0.845 2 D CB 1.555 42.383 40.800 0.047 0.000 1.124 2 D HN 0.350 nan 8.370 nan 0.000 0.467 3 I N 1.554 122.153 120.570 0.050 0.000 2.569 3 I HA 0.250 4.421 4.170 0.001 0.000 0.296 3 I C -0.289 175.870 176.117 0.071 0.000 1.028 3 I CA -0.480 60.851 61.300 0.051 0.000 1.082 3 I CB 1.829 39.845 38.000 0.027 0.000 1.264 3 I HN 0.072 nan 8.210 nan 0.000 0.429 4 Q N 3.830 123.686 119.800 0.093 0.000 2.271 4 Q HA 0.731 5.072 4.340 0.001 0.000 0.268 4 Q C -1.310 174.758 176.000 0.114 0.000 1.021 4 Q CA -0.711 55.175 55.803 0.138 0.000 0.802 4 Q CB 2.548 31.411 28.738 0.208 0.000 1.282 4 Q HN 0.762 nan 8.270 nan 0.000 0.431 5 S N 1.463 117.205 115.700 0.070 0.000 2.596 5 S HA 0.902 5.372 4.470 0.001 0.000 0.270 5 S C -1.280 173.303 174.600 -0.029 0.000 1.155 5 S CA -0.651 57.511 58.200 -0.063 0.000 0.827 5 S CB 1.681 64.818 63.200 -0.106 0.000 1.130 5 S HN 0.571 nan 8.310 nan 0.000 0.467 6 F N -1.650 118.197 119.950 -0.171 0.000 2.741 6 F HA 0.876 5.403 4.527 0.001 0.000 0.311 6 F C -1.041 174.491 175.800 -0.447 0.000 1.149 6 F CA -0.668 57.099 58.000 -0.388 0.000 0.930 6 F CB 1.183 39.835 39.000 -0.581 0.000 1.312 6 F HN 0.890 nan 8.300 nan 0.000 0.450 7 S N 1.289 116.845 115.700 -0.240 0.000 2.603 7 S HA 0.787 5.258 4.470 0.001 0.000 0.274 7 S C -2.198 172.113 174.600 -0.481 0.000 1.168 7 S CA -0.370 57.709 58.200 -0.201 0.000 0.963 7 S CB 0.446 63.578 63.200 -0.113 0.000 1.078 7 S HN 0.591 nan 8.310 nan 0.000 0.477 8 F N 2.913 122.900 119.950 0.061 0.000 2.507 8 F HA 0.690 5.218 4.527 0.001 0.000 0.325 8 F C 1.024 176.739 175.800 -0.141 0.000 1.116 8 F CA -0.533 57.400 58.000 -0.112 0.000 0.930 8 F CB 2.022 40.845 39.000 -0.295 0.000 1.146 8 F HN 0.702 nan 8.300 nan 0.000 0.447 9 K N 0.562 120.997 120.400 0.060 0.000 2.399 9 K HA 0.398 4.719 4.320 0.001 0.000 0.196 9 K C 0.265 176.886 176.600 0.037 0.000 1.117 9 K CA 0.848 57.171 56.287 0.060 0.000 0.965 9 K CB -0.678 31.863 32.500 0.068 0.000 0.983 9 K HN 0.757 nan 8.250 nan 0.000 0.531 10 N N 0.909 119.610 118.700 0.002 0.000 2.576 10 N HA 0.620 5.360 4.740 0.001 0.000 0.269 10 N C -0.422 175.081 175.510 -0.011 0.000 1.058 10 N CA -0.774 52.306 53.050 0.050 0.000 0.860 10 N CB 0.153 38.691 38.487 0.083 0.000 1.249 10 N HN 0.167 nan 8.380 nan 0.000 0.525 15 S N 1.292 116.903 115.700 -0.149 0.000 2.631 15 S HA 0.500 4.970 4.470 0.001 0.000 0.217 15 S C -0.359 173.770 174.600 -0.785 0.000 0.958 15 S CA 0.068 57.971 58.200 -0.496 0.000 0.920 15 S CB -0.338 62.501 63.200 -0.602 0.000 0.776 15 S HN 0.515 nan 8.310 nan 0.000 0.517 16 F N 0.381 120.350 119.950 0.033 0.000 2.546 16 F HA 0.572 5.100 4.527 0.001 0.000 0.320 16 F C -0.136 175.708 175.800 0.073 0.000 1.076 16 F CA -1.339 56.720 58.000 0.098 0.000 0.928 16 F CB 0.952 40.013 39.000 0.102 0.000 1.189 16 F HN -0.187 nan 8.300 nan 0.000 0.465 17 I N 3.890 124.632 120.570 0.286 0.000 2.339 17 I HA 0.355 4.525 4.170 0.001 0.000 0.290 17 I C -0.822 175.428 176.117 0.221 0.000 0.994 17 I CA -0.442 60.977 61.300 0.200 0.000 1.191 17 I CB 1.110 39.211 38.000 0.168 0.000 1.343 17 I HN 0.343 nan 8.210 nan 0.000 0.458 18 L N 6.766 128.072 121.223 0.138 0.000 2.322 18 L HA 0.547 4.888 4.340 0.001 0.000 0.279 18 L C -0.435 176.477 176.870 0.071 0.000 1.036 18 L CA -0.673 54.217 54.840 0.083 0.000 0.807 18 L CB 1.437 43.517 42.059 0.035 0.000 1.226 18 L HN 0.564 nan 8.230 nan 0.000 0.433 19 Q N 1.234 121.066 119.800 0.054 0.000 2.372 19 Q HA 0.594 4.934 4.340 0.001 0.000 0.273 19 Q C 0.219 176.225 176.000 0.011 0.000 1.078 19 Q CA -0.331 55.501 55.803 0.048 0.000 0.806 19 Q CB 2.769 31.564 28.738 0.095 0.000 1.332 19 Q HN 0.853 nan 8.270 nan 0.000 0.435 20 G N 2.341 111.145 108.800 0.006 0.000 2.547 20 G HA2 -0.311 3.649 3.960 0.001 0.000 0.271 20 G HA3 -0.311 3.649 3.960 0.001 0.000 0.271 20 G C -0.035 174.856 174.900 -0.014 0.000 1.209 20 G CA 0.273 45.370 45.100 -0.005 0.000 0.959 20 G HN 0.747 nan 8.290 nan 0.000 0.563 21 D N 1.758 122.146 120.400 -0.022 0.000 2.378 21 D HA 0.345 4.985 4.640 0.001 0.000 0.227 21 D C 1.620 177.892 176.300 -0.046 0.000 1.012 21 D CA 1.090 55.074 54.000 -0.027 0.000 0.905 21 D CB -0.595 40.193 40.800 -0.021 0.000 0.895 21 D HN 0.995 nan 8.370 nan 0.000 0.532 22 A N 0.609 123.394 122.820 -0.058 0.000 2.567 22 A HA 0.294 4.615 4.320 0.001 0.000 0.240 22 A C 0.685 178.219 177.584 -0.083 0.000 1.053 22 A CA 0.581 52.564 52.037 -0.090 0.000 0.755 22 A CB 0.120 19.065 19.000 -0.092 0.000 0.978 22 A HN 0.105 nan 8.150 nan 0.000 0.507 23 T N 0.869 115.353 114.554 -0.116 0.000 2.885 23 T HA 0.466 4.816 4.350 0.001 0.000 0.322 23 T C -1.392 173.216 174.700 -0.152 0.000 1.387 23 T CA 0.040 62.078 62.100 -0.104 0.000 1.041 23 T CB 1.287 70.111 68.868 -0.073 0.000 1.287 23 T HN 1.709 nan 8.240 nan 0.000 0.491 24 V N 3.633 123.470 119.914 -0.127 0.000 2.540 24 V HA 0.947 5.067 4.120 0.001 0.000 0.302 24 V C -0.834 175.212 176.094 -0.080 0.000 1.035 24 V CA 0.409 62.621 62.300 -0.147 0.000 0.873 24 V CB 1.411 33.147 31.823 -0.147 0.000 0.992 24 V HN 1.310 nan 8.190 nan 0.000 0.428 25 S N 3.670 119.324 115.700 -0.076 0.000 2.542 25 S HA 0.576 5.046 4.470 0.001 0.000 0.276 25 S C -0.185 174.396 174.600 -0.031 0.000 1.148 25 S CA 0.210 58.385 58.200 -0.040 0.000 0.886 25 S CB 1.640 64.816 63.200 -0.040 0.000 1.109 25 S HN 1.970 nan 8.310 nan 0.000 0.458 26 S N 1.368 117.064 115.700 -0.007 0.000 3.482 26 S HA -0.072 4.398 4.470 0.001 0.000 0.294 26 S C 0.956 175.572 174.600 0.026 0.000 1.244 26 S CA 1.387 59.590 58.200 0.005 0.000 0.911 26 S CB -2.258 60.938 63.200 -0.007 0.000 1.070 26 S HN 2.681 nan 8.310 nan 0.000 0.614 27 S N -0.525 115.199 115.700 0.040 0.000 3.682 27 S HA -0.180 4.291 4.470 0.001 0.000 0.354 27 S C -0.015 174.673 174.600 0.145 0.000 1.034 27 S CA 2.285 60.541 58.200 0.093 0.000 1.084 27 S CB -1.332 61.923 63.200 0.092 0.000 0.903 27 S HN 1.518 nan 8.310 nan 0.000 0.470 28 K N -0.280 120.141 120.400 0.035 0.000 2.543 28 K HA 0.753 5.073 4.320 0.001 0.000 0.255 28 K C -0.724 175.660 176.600 -0.360 0.000 0.934 28 K CA -1.018 55.215 56.287 -0.089 0.000 0.810 28 K CB 1.232 33.693 32.500 -0.066 0.000 1.315 28 K HN 0.435 nan 8.250 nan 0.000 0.433 29 L N 2.905 123.630 121.223 -0.830 0.000 2.433 29 L HA 0.382 4.722 4.340 0.001 0.000 0.275 29 L C -0.194 176.370 176.870 -0.510 0.000 1.128 29 L CA 0.292 54.650 54.840 -0.802 0.000 0.875 29 L CB 0.246 41.538 42.059 -1.278 0.000 1.171 29 L HN 0.959 nan 8.230 nan 0.000 0.463 30 R N 5.705 126.006 120.500 -0.331 0.000 2.247 30 R HA 0.399 4.739 4.340 0.001 0.000 0.329 30 R C 0.253 176.442 176.300 -0.185 0.000 1.014 30 R CA -0.396 55.573 56.100 -0.219 0.000 0.907 30 R CB -0.035 30.179 30.300 -0.145 0.000 1.146 30 R HN 0.867 nan 8.270 nan 0.000 0.499 31 L N 0.648 121.763 121.223 -0.181 0.000 2.156 31 L HA 0.017 4.358 4.340 0.001 0.000 0.208 31 L C 1.248 178.071 176.870 -0.078 0.000 1.095 31 L CA 1.609 56.359 54.840 -0.150 0.000 0.770 31 L CB -0.018 41.934 42.059 -0.178 0.000 0.914 31 L HN 0.817 nan 8.230 nan 0.000 0.439 32 T N -3.674 110.877 114.554 -0.005 0.000 2.942 32 T HA 0.325 4.675 4.350 0.001 0.000 0.289 32 T C -0.062 174.647 174.700 0.014 0.000 1.044 32 T CA -1.033 61.086 62.100 0.031 0.000 1.023 32 T CB 2.207 71.173 68.868 0.162 0.000 1.123 32 T HN -0.209 nan 8.240 nan 0.000 0.512 33 K N 0.729 121.137 120.400 0.014 0.000 2.414 33 K HA 0.394 4.715 4.320 0.001 0.000 0.272 33 K C -0.981 175.621 176.600 0.003 0.000 0.993 33 K CA -0.103 56.186 56.287 0.002 0.000 0.964 33 K CB 0.680 33.184 32.500 0.006 0.000 0.925 33 K HN 0.540 nan 8.250 nan 0.000 0.487 34 V N 3.860 123.769 119.914 -0.009 0.000 2.733 34 V HA 0.216 4.337 4.120 0.001 0.000 0.306 34 V C -0.024 176.062 176.094 -0.012 0.000 1.084 34 V CA -0.964 61.328 62.300 -0.012 0.000 0.905 34 V CB 2.068 33.877 31.823 -0.022 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 K N 1.944 122.337 120.400 -0.011 0.000 2.143 35 K HA 0.335 4.656 4.320 0.001 0.000 0.239 35 K C 1.477 178.069 176.600 -0.012 0.000 1.048 35 K CA 0.619 56.900 56.287 -0.010 0.000 0.867 35 K CB 0.314 32.809 32.500 -0.009 0.000 1.088 35 K HN 0.850 nan 8.250 nan 0.000 0.510 36 G N 0.824 109.618 108.800 -0.010 0.000 2.418 36 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 36 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 36 G C 1.030 175.923 174.900 -0.011 0.000 1.158 36 G CA 1.389 46.483 45.100 -0.010 0.000 0.771 36 G HN 0.829 nan 8.290 nan 0.000 0.545 37 N N -0.125 118.568 118.700 -0.011 0.000 2.443 37 N HA 0.212 4.953 4.740 0.001 0.000 0.184 37 N C 1.564 177.065 175.510 -0.015 0.000 1.037 37 N CA 1.345 54.388 53.050 -0.013 0.000 0.896 37 N CB -0.211 38.268 38.487 -0.013 0.000 0.959 37 N HN 0.561 nan 8.380 nan 0.000 0.442 38 G N -1.936 106.855 108.800 -0.016 0.000 2.141 38 G HA2 -0.119 3.842 3.960 0.001 0.000 0.231 38 G HA3 -0.119 3.842 3.960 0.001 0.000 0.231 38 G C 0.088 174.975 174.900 -0.022 0.000 0.984 38 G CA 0.161 45.249 45.100 -0.019 0.000 0.660 38 G HN 0.686 nan 8.290 nan 0.000 0.525 39 L N -0.489 120.722 121.223 -0.019 0.000 2.379 39 L HA 0.982 5.322 4.340 0.001 0.000 0.269 39 L C -0.625 176.235 176.870 -0.016 0.000 1.084 39 L CA -1.308 53.520 54.840 -0.021 0.000 0.802 39 L CB -0.298 41.749 42.059 -0.020 0.000 1.175 39 L HN 0.041 nan 8.230 nan 0.000 0.448 40 P HA 0.364 nan 4.420 nan 0.000 0.293 40 P C -0.225 177.080 177.300 0.009 0.000 1.285 40 P CA 0.037 63.136 63.100 -0.002 0.000 0.775 40 P CB 0.251 31.950 31.700 -0.001 0.000 1.351 41 T N -1.879 112.691 114.554 0.027 0.000 3.105 41 T HA 0.527 4.878 4.350 0.001 0.000 0.321 41 T C -0.370 174.357 174.700 0.044 0.000 1.135 41 T CA -0.499 61.618 62.100 0.027 0.000 1.053 41 T CB 0.561 69.443 68.868 0.022 0.000 1.133 41 T HN 0.345 nan 8.240 nan 0.000 0.463 42 L N 1.422 122.670 121.223 0.041 0.000 2.436 42 L HA 0.803 5.144 4.340 0.001 0.000 0.265 42 L C 1.208 178.109 176.870 0.052 0.000 1.168 42 L CA -0.206 54.668 54.840 0.056 0.000 0.815 42 L CB -0.399 41.692 42.059 0.052 0.000 1.109 42 L HN 1.046 nan 8.230 nan 0.000 0.462 43 S N -0.016 115.721 115.700 0.062 0.000 3.711 43 S HA -0.107 4.363 4.470 0.001 0.000 0.374 43 S C 0.352 174.977 174.600 0.042 0.000 0.969 43 S CA 0.927 59.159 58.200 0.053 0.000 1.198 43 S CB -1.160 62.067 63.200 0.046 0.000 0.903 43 S HN 2.138 nan 8.310 nan 0.000 0.493 44 S N 0.417 116.143 115.700 0.042 0.000 2.621 44 S HA 0.927 5.398 4.470 0.001 0.000 0.302 44 S C -0.725 173.881 174.600 0.010 0.000 1.093 44 S CA -0.630 57.586 58.200 0.026 0.000 1.017 44 S CB 1.758 64.977 63.200 0.033 0.000 1.077 44 S HN 0.742 nan 8.310 nan 0.000 0.517 45 L N 2.287 123.506 121.223 -0.007 0.000 2.641 45 L HA 0.727 5.068 4.340 0.001 0.000 0.261 45 L C -0.744 176.102 176.870 -0.039 0.000 0.926 45 L CA -0.038 54.786 54.840 -0.026 0.000 0.917 45 L CB 1.430 43.486 42.059 -0.004 0.000 1.361 45 L HN 0.894 nan 8.230 nan 0.000 0.417 46 G N 4.051 112.808 108.800 -0.071 0.000 2.719 46 G HA2 0.706 4.667 3.960 0.001 0.000 0.298 46 G HA3 0.706 4.667 3.960 0.001 0.000 0.298 46 G C -1.857 172.973 174.900 -0.117 0.000 1.411 46 G CA -0.707 44.345 45.100 -0.080 0.000 0.991 46 G HN 0.534 nan 8.290 nan 0.000 0.509 47 R N -0.019 120.413 120.500 -0.113 0.000 2.744 47 R HA 0.800 5.141 4.340 0.001 0.000 0.279 47 R C -1.023 175.111 176.300 -0.276 0.000 0.977 47 R CA -0.927 55.036 56.100 -0.229 0.000 0.906 47 R CB 2.692 32.942 30.300 -0.084 0.000 1.197 47 R HN 0.753 nan 8.270 nan 0.000 0.463 48 A N 2.670 125.168 122.820 -0.536 0.000 2.398 48 A HA 0.783 5.103 4.320 0.001 0.000 0.301 48 A C -1.461 175.821 177.584 -0.503 0.000 1.041 48 A CA -0.561 51.298 52.037 -0.297 0.000 0.711 48 A CB 0.895 19.797 19.000 -0.164 0.000 1.240 48 A HN 0.544 nan 8.150 nan 0.000 0.420 49 F N 0.663 120.734 119.950 0.201 0.000 2.576 49 F HA 0.452 4.979 4.527 0.001 0.000 0.313 49 F C -0.313 175.693 175.800 0.344 0.000 1.078 49 F CA -0.715 57.425 58.000 0.233 0.000 0.921 49 F CB 1.517 40.561 39.000 0.072 0.000 1.232 49 F HN 0.618 nan 8.300 nan 0.000 0.459 50 Y N 1.797 122.362 120.300 0.441 0.000 2.526 50 Y HA 0.064 4.614 4.550 0.000 0.000 0.330 50 Y C 1.438 177.339 175.900 0.003 0.000 1.156 50 Y CA -0.145 58.011 58.100 0.095 0.000 1.419 50 Y CB 0.897 39.373 38.460 0.027 0.000 1.250 50 Y HN 0.695 nan 8.280 nan 0.000 0.540 51 S N 2.252 117.681 115.700 -0.452 0.000 2.365 51 S HA -0.187 4.283 4.470 0.001 0.000 0.225 51 S C 0.813 175.094 174.600 -0.530 0.000 1.039 51 S CA 1.535 59.467 58.200 -0.448 0.000 1.033 51 S CB -0.337 62.608 63.200 -0.426 0.000 0.887 51 S HN 0.623 nan 8.310 nan 0.000 0.447 52 S N 2.838 117.966 115.700 -0.953 0.000 2.475 52 S HA 0.351 4.821 4.470 0.001 0.000 0.281 52 S C -2.647 171.777 174.600 -0.294 0.000 1.198 52 S CA -1.998 55.879 58.200 -0.539 0.000 1.063 52 S CB 0.632 63.552 63.200 -0.468 0.000 0.972 52 S HN 0.061 nan 8.310 nan 0.000 0.486 53 P HA 0.291 nan 4.420 nan 0.000 0.275 53 P C -0.548 176.785 177.300 0.056 0.000 1.228 53 P CA -0.429 62.647 63.100 -0.039 0.000 0.786 53 P CB 0.462 32.133 31.700 -0.048 0.000 0.927 54 I N -0.893 119.706 120.570 0.049 0.000 2.603 54 I HA 0.440 4.611 4.170 0.001 0.000 0.300 54 I C -0.527 175.570 176.117 -0.033 0.000 1.017 54 I CA -1.197 60.132 61.300 0.049 0.000 1.098 54 I CB 2.366 40.371 38.000 0.009 0.000 1.279 54 I HN 0.202 nan 8.210 nan 0.000 0.437 55 Q N 4.570 124.286 119.800 -0.140 0.000 2.322 55 Q HA 0.299 4.639 4.340 0.001 0.000 0.256 55 Q C 0.123 175.949 176.000 -0.290 0.000 0.960 55 Q CA -0.717 54.785 55.803 -0.502 0.000 0.934 55 Q CB 1.282 29.605 28.738 -0.692 0.000 1.200 55 Q HN 0.783 nan 8.270 nan 0.000 0.435 56 I N 4.343 124.714 120.570 -0.332 0.000 2.406 56 I HA -0.067 4.103 4.170 0.001 0.000 0.249 56 I C 0.615 176.786 176.117 0.091 0.000 1.122 56 I CA 1.167 62.415 61.300 -0.087 0.000 1.431 56 I CB -1.208 36.776 38.000 -0.026 0.000 1.087 56 I HN 0.573 nan 8.210 nan 0.000 0.424 57 Y N -1.918 118.343 120.300 -0.066 0.000 2.725 57 Y HA 0.684 5.234 4.550 0.000 0.000 0.333 57 Y C -1.237 174.618 175.900 -0.075 0.000 1.242 57 Y CA -1.976 56.111 58.100 -0.022 0.000 1.059 57 Y CB 0.706 39.182 38.460 0.028 0.000 1.306 57 Y HN -0.179 nan 8.280 nan 0.000 0.454 58 D N 0.738 121.284 120.400 0.243 0.000 2.481 58 D HA 0.331 4.971 4.640 0.001 0.000 0.246 58 D C -0.049 176.381 176.300 0.216 0.000 1.109 58 D CA -0.546 53.535 54.000 0.135 0.000 0.845 58 D CB 2.112 42.955 40.800 0.071 0.000 1.160 58 D HN 0.697 nan 8.370 nan 0.000 0.534 59 K N 0.965 121.495 120.400 0.216 0.000 2.044 59 K HA -0.150 4.170 4.320 0.001 0.000 0.210 59 K C 1.872 178.536 176.600 0.106 0.000 1.049 59 K CA 1.881 58.278 56.287 0.182 0.000 0.927 59 K CB 0.108 32.703 32.500 0.159 0.000 0.713 59 K HN 0.372 nan 8.250 nan 0.000 0.443 60 S N 0.529 116.281 115.700 0.086 0.000 2.343 60 S HA -0.192 4.278 4.470 0.001 0.000 0.212 60 S C 2.323 176.957 174.600 0.056 0.000 1.033 60 S CA 1.853 60.090 58.200 0.062 0.000 1.004 60 S CB -1.320 61.913 63.200 0.054 0.000 0.977 60 S HN 0.549 nan 8.310 nan 0.000 0.427 61 T N -0.454 114.134 114.554 0.057 0.000 2.778 61 T HA 0.080 4.430 4.350 0.001 0.000 0.269 61 T C 1.824 176.555 174.700 0.052 0.000 1.050 61 T CA 2.044 64.174 62.100 0.050 0.000 1.137 61 T CB -1.228 67.670 68.868 0.051 0.000 0.860 61 T HN 1.250 nan 8.240 nan 0.000 0.468 62 G N 1.220 110.061 108.800 0.067 0.000 2.205 62 G HA2 -0.079 3.881 3.960 0.001 0.000 0.261 62 G HA3 -0.079 3.881 3.960 0.001 0.000 0.261 62 G C 0.374 175.313 174.900 0.064 0.000 0.980 62 G CA 0.160 45.293 45.100 0.055 0.000 0.632 62 G HN 1.399 nan 8.290 nan 0.000 0.533 63 A N -0.374 122.493 122.820 0.078 0.000 2.445 63 A HA 0.632 4.953 4.320 0.001 0.000 0.242 63 A C 0.283 177.948 177.584 0.134 0.000 1.075 63 A CA 0.776 52.864 52.037 0.085 0.000 0.777 63 A CB 0.965 20.008 19.000 0.073 0.000 1.013 63 A HN 1.228 nan 8.150 nan 0.000 0.493 64 V N 1.627 121.624 119.914 0.140 0.000 2.588 64 V HA 0.578 4.699 4.120 0.001 0.000 0.304 64 V C 0.577 176.802 176.094 0.219 0.000 1.042 64 V CA -0.331 62.098 62.300 0.216 0.000 0.877 64 V CB 1.459 33.413 31.823 0.218 0.000 0.996 64 V HN 1.268 nan 8.190 nan 0.000 0.425 65 A N 3.658 126.642 122.820 0.273 0.000 2.371 65 A HA 0.684 5.004 4.320 0.001 0.000 0.257 65 A C 0.395 178.218 177.584 0.398 0.000 1.089 65 A CA -0.087 52.120 52.037 0.282 0.000 0.794 65 A CB 0.345 19.509 19.000 0.273 0.000 1.029 65 A HN 0.790 nan 8.150 nan 0.000 0.488 66 S N 2.354 118.202 115.700 0.246 0.000 2.525 66 S HA 0.742 5.213 4.470 0.001 0.000 0.290 66 S C -0.508 174.202 174.600 0.184 0.000 1.152 66 S CA -0.473 57.789 58.200 0.103 0.000 1.072 66 S CB 0.609 63.777 63.200 -0.054 0.000 1.027 66 S HN 0.786 nan 8.310 nan 0.000 0.500 67 W N -0.061 121.289 121.300 0.083 0.000 3.018 67 W HA 0.846 5.506 4.660 0.000 0.000 0.352 67 W C -1.358 175.097 176.519 -0.107 0.000 1.230 67 W CA -1.384 55.919 57.345 -0.070 0.000 1.162 67 W CB 1.101 30.559 29.460 -0.003 0.000 1.483 67 W HN 0.780 nan 8.180 nan 0.000 0.584 68 A N 0.843 123.673 122.820 0.016 0.000 2.594 68 A HA 0.725 5.046 4.320 0.001 0.000 0.295 68 A C -1.539 176.016 177.584 -0.048 0.000 1.071 68 A CA -0.508 51.513 52.037 -0.026 0.000 0.685 68 A CB 1.848 20.771 19.000 -0.128 0.000 1.285 68 A HN 0.697 nan 8.150 nan 0.000 0.405 69 T N 0.221 114.855 114.554 0.132 0.000 2.956 69 T HA 0.731 5.082 4.350 0.001 0.000 0.312 69 T C -0.835 173.983 174.700 0.197 0.000 1.151 69 T CA 0.349 62.585 62.100 0.226 0.000 1.024 69 T CB 1.172 70.326 68.868 0.477 0.000 1.140 69 T HN 2.012 nan 8.240 nan 0.000 0.473 70 S N 2.782 118.663 115.700 0.302 0.000 2.595 70 S HA 0.992 5.462 4.470 0.001 0.000 0.281 70 S C -1.234 173.662 174.600 0.493 0.000 1.117 70 S CA -0.822 57.485 58.200 0.179 0.000 0.873 70 S CB 1.787 65.032 63.200 0.076 0.000 1.108 70 S HN 1.140 nan 8.310 nan 0.000 0.477 71 F N -2.419 117.663 119.950 0.220 0.000 2.769 71 F HA 0.689 5.216 4.527 0.000 0.000 0.313 71 F C -1.253 174.591 175.800 0.074 0.000 1.146 71 F CA -0.876 57.271 58.000 0.245 0.000 0.934 71 F CB 0.801 39.992 39.000 0.319 0.000 1.283 71 F HN 0.559 nan 8.300 nan 0.000 0.443 72 T N 1.805 116.534 114.554 0.292 0.000 2.859 72 T HA 0.883 5.233 4.350 0.001 0.000 0.281 72 T C -0.677 174.104 174.700 0.135 0.000 1.005 72 T CA -0.281 61.890 62.100 0.118 0.000 1.025 72 T CB 1.521 70.449 68.868 0.100 0.000 0.977 72 T HN 1.082 nan 8.240 nan 0.000 0.458 73 A N 1.868 124.712 122.820 0.040 0.000 2.486 73 A HA 0.848 5.168 4.320 0.001 0.000 0.300 73 A C -0.439 177.144 177.584 -0.001 0.000 1.048 73 A CA -0.799 51.234 52.037 -0.007 0.000 0.696 73 A CB 0.909 19.897 19.000 -0.021 0.000 1.278 73 A HN 1.039 nan 8.150 nan 0.000 0.405 74 N N 0.850 119.543 118.700 -0.012 0.000 2.321 74 N HA 0.734 5.474 4.740 0.001 0.000 0.299 74 N C -1.049 174.453 175.510 -0.014 0.000 1.048 74 N CA -0.454 52.606 53.050 0.018 0.000 0.836 74 N CB 1.303 39.794 38.487 0.008 0.000 1.269 74 N HN 0.629 nan 8.380 nan 0.000 0.486 75 I N 1.182 121.763 120.570 0.018 0.000 2.439 75 I HA 0.612 4.782 4.170 0.001 0.000 0.285 75 I C -0.412 175.676 176.117 -0.048 0.000 1.021 75 I CA -0.719 60.552 61.300 -0.049 0.000 1.091 75 I CB 1.393 39.403 38.000 0.016 0.000 1.242 75 I HN 0.662 nan 8.210 nan 0.000 0.439 76 F N 3.884 123.779 119.950 -0.091 0.000 2.467 76 F HA 0.911 5.438 4.527 0.001 0.000 0.336 76 F C -0.187 175.564 175.800 -0.082 0.000 1.123 76 F CA -1.000 56.959 58.000 -0.068 0.000 0.964 76 F CB 1.528 40.495 39.000 -0.055 0.000 1.136 76 F HN 0.613 nan 8.300 nan 0.000 0.447 77 A N 5.117 127.899 122.820 -0.064 0.000 2.410 77 A HA 0.785 5.105 4.320 0.001 0.000 0.289 77 A C -3.206 174.350 177.584 -0.047 0.000 1.200 77 A CA -1.759 50.246 52.037 -0.053 0.000 0.751 77 A CB 0.650 19.626 19.000 -0.040 0.000 1.161 77 A HN 0.540 nan 8.150 nan 0.000 0.459 78 P HA 0.358 nan 4.420 nan 0.000 0.268 78 P C 0.517 177.786 177.300 -0.052 0.000 1.205 78 P CA 1.369 64.441 63.100 -0.046 0.000 0.771 78 P CB 0.291 31.964 31.700 -0.044 0.000 0.858 79 N N 1.099 119.768 118.700 -0.053 0.000 2.573 79 N HA -0.227 4.514 4.740 0.001 0.000 0.275 79 N C 1.042 176.524 175.510 -0.047 0.000 1.208 79 N CA 0.990 54.005 53.050 -0.058 0.000 0.688 79 N CB -2.403 36.032 38.487 -0.086 0.000 0.882 79 N HN 0.722 nan 8.380 nan 0.000 0.548 80 K N 0.166 120.539 120.400 -0.045 0.000 2.089 80 K HA -0.241 4.079 4.320 0.001 0.000 0.210 80 K C 2.206 178.790 176.600 -0.027 0.000 1.048 80 K CA 2.393 58.651 56.287 -0.047 0.000 0.926 80 K CB -0.259 32.204 32.500 -0.061 0.000 0.714 80 K HN 1.051 nan 8.250 nan 0.000 0.448 81 S N -0.219 115.470 115.700 -0.017 0.000 2.595 81 S HA -0.019 4.451 4.470 0.001 0.000 0.235 81 S C 0.697 175.353 174.600 0.094 0.000 0.974 81 S CA 0.688 58.899 58.200 0.018 0.000 0.942 81 S CB 0.200 63.403 63.200 0.006 0.000 0.766 81 S HN 0.248 nan 8.310 nan 0.000 0.536 82 S N 1.555 117.295 115.700 0.066 0.000 2.661 82 S HA 0.298 4.769 4.470 0.001 0.000 0.245 82 S C 0.179 174.926 174.600 0.245 0.000 1.117 82 S CA -0.724 57.545 58.200 0.115 0.000 1.091 82 S CB 0.148 63.171 63.200 -0.296 0.000 0.887 82 S HN 0.527 nan 8.310 nan 0.000 0.491 83 S N 1.456 117.267 115.700 0.184 0.000 2.545 83 S HA 0.859 5.329 4.470 0.001 0.000 0.275 83 S C -0.092 174.603 174.600 0.158 0.000 1.299 83 S CA -0.475 57.797 58.200 0.121 0.000 1.048 83 S CB 1.371 64.587 63.200 0.027 0.000 0.938 83 S HN 0.901 nan 8.310 nan 0.000 0.496 84 A N 1.470 124.388 122.820 0.163 0.000 2.581 84 A HA 0.538 4.858 4.320 0.001 0.000 0.294 84 A C -0.286 177.431 177.584 0.222 0.000 1.035 84 A CA -0.652 51.477 52.037 0.153 0.000 0.684 84 A CB 0.638 19.704 19.000 0.109 0.000 1.282 84 A HN 0.709 nan 8.150 nan 0.000 0.417 85 D N -0.037 120.486 120.400 0.205 0.000 2.423 85 D HA 0.419 5.059 4.640 0.001 0.000 0.208 85 D C 0.873 177.281 176.300 0.179 0.000 1.068 85 D CA 1.848 55.929 54.000 0.135 0.000 0.860 85 D CB 1.174 42.029 40.800 0.092 0.000 0.992 85 D HN 1.548 nan 8.370 nan 0.000 0.504 86 G N 0.705 109.670 108.800 0.276 0.000 2.331 86 G HA2 0.019 3.980 3.960 0.001 0.000 0.402 86 G HA3 0.019 3.980 3.960 0.001 0.000 0.402 86 G C -1.613 173.405 174.900 0.197 0.000 1.275 86 G CA -0.474 44.833 45.100 0.344 0.000 1.003 86 G HN 0.136 nan 8.290 nan 0.000 0.500 87 I N -0.181 120.561 120.570 0.287 0.000 2.865 87 I HA 0.815 4.986 4.170 0.001 0.000 0.302 87 I C -0.342 175.982 176.117 0.345 0.000 1.140 87 I CA -0.753 60.667 61.300 0.200 0.000 1.021 87 I CB 1.940 40.075 38.000 0.225 0.000 1.233 87 I HN 1.787 nan 8.210 nan 0.000 0.427 88 A N 5.248 128.228 122.820 0.266 0.000 2.515 88 A HA 0.661 4.982 4.320 0.001 0.000 0.298 88 A C -1.849 175.913 177.584 0.297 0.000 1.059 88 A CA -0.418 51.825 52.037 0.344 0.000 0.698 88 A CB 1.358 20.474 19.000 0.194 0.000 1.289 88 A HN 0.610 nan 8.150 nan 0.000 0.404 89 F N 1.872 121.972 119.950 0.250 0.000 2.408 89 F HA 0.734 5.261 4.527 0.000 0.000 0.344 89 F C 0.186 176.005 175.800 0.032 0.000 1.112 89 F CA -0.036 57.988 58.000 0.041 0.000 1.096 89 F CB 1.224 40.378 39.000 0.257 0.000 1.129 89 F HN 0.920 nan 8.300 nan 0.000 0.486 90 A N 5.350 127.651 122.820 -0.865 0.000 2.566 90 A HA 0.824 5.144 4.320 0.001 0.000 0.292 90 A C -2.214 175.045 177.584 -0.542 0.000 1.112 90 A CA -0.737 50.988 52.037 -0.520 0.000 0.707 90 A CB 1.463 20.309 19.000 -0.257 0.000 1.302 90 A HN 0.649 nan 8.150 nan 0.000 0.409 91 L N 1.138 122.187 121.223 -0.290 0.000 2.342 91 L HA 0.629 4.970 4.340 0.001 0.000 0.276 91 L C -0.103 176.672 176.870 -0.158 0.000 0.997 91 L CA -0.431 54.273 54.840 -0.226 0.000 0.838 91 L CB 1.435 43.384 42.059 -0.184 0.000 1.224 91 L HN 0.771 nan 8.230 nan 0.000 0.416 92 V N 1.210 121.016 119.914 -0.180 0.000 3.074 92 V HA 0.833 4.954 4.120 0.001 0.000 0.314 92 V C -2.712 173.258 176.094 -0.207 0.000 1.117 92 V CA -2.788 59.396 62.300 -0.193 0.000 1.014 92 V CB 2.075 33.754 31.823 -0.240 0.000 1.057 92 V HN 0.429 nan 8.190 nan 0.000 0.438 93 P HA 0.202 nan 4.420 nan 0.000 0.268 93 P C 1.248 178.427 177.300 -0.202 0.000 1.204 93 P CA 0.436 63.450 63.100 -0.144 0.000 0.768 93 P CB 0.935 32.572 31.700 -0.105 0.000 0.842 94 V N 2.556 122.361 119.914 -0.181 0.000 2.232 94 V HA -0.328 3.792 4.120 0.001 0.000 0.254 94 V C 2.103 178.058 176.094 -0.233 0.000 1.058 94 V CA 2.568 64.741 62.300 -0.211 0.000 1.048 94 V CB -2.414 29.313 31.823 -0.160 0.000 0.668 94 V HN 0.642 nan 8.190 nan 0.000 0.462 95 G N -0.486 108.210 108.800 -0.174 0.000 2.535 95 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 95 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 95 G C 0.942 175.743 174.900 -0.166 0.000 1.122 95 G CA 0.788 45.796 45.100 -0.154 0.000 0.769 95 G HN 0.952 nan 8.290 nan 0.000 0.549 96 S N 0.864 116.445 115.700 -0.199 0.000 3.799 96 S HA -0.079 4.391 4.470 0.001 0.000 0.454 96 S C 0.304 174.811 174.600 -0.155 0.000 1.130 96 S CA 0.231 58.316 58.200 -0.192 0.000 0.966 96 S CB -0.002 63.041 63.200 -0.261 0.000 0.680 96 S HN 0.369 nan 8.310 nan 0.000 0.496 97 E N 5.034 125.174 120.200 -0.100 0.000 2.248 97 E HA 0.434 4.784 4.350 0.001 0.000 0.272 97 E C -2.162 174.409 176.600 -0.048 0.000 1.008 97 E CA -2.304 54.059 56.400 -0.061 0.000 0.856 97 E CB 0.567 30.237 29.700 -0.050 0.000 1.120 97 E HN 0.423 nan 8.360 nan 0.000 0.397 98 P HA -0.023 nan 4.420 nan 0.000 0.269 98 P C 0.079 177.358 177.300 -0.036 0.000 1.211 98 P CA 0.233 63.326 63.100 -0.011 0.000 0.781 98 P CB 0.692 32.396 31.700 0.007 0.000 0.877 99 K N 0.218 120.591 120.400 -0.045 0.000 2.512 99 K HA 0.407 4.727 4.320 0.001 0.000 0.272 99 K C 0.416 176.997 176.600 -0.032 0.000 1.033 99 K CA -0.596 55.654 56.287 -0.060 0.000 1.096 99 K CB -0.203 32.242 32.500 -0.092 0.000 1.498 99 K HN 0.309 nan 8.250 nan 0.000 0.629 100 S N 1.856 117.523 115.700 -0.054 0.000 2.566 100 S HA 0.003 4.473 4.470 0.001 0.000 0.280 100 S C 0.604 175.293 174.600 0.149 0.000 1.343 100 S CA -0.386 57.815 58.200 0.001 0.000 1.036 100 S CB -0.062 63.019 63.200 -0.199 0.000 0.866 100 S HN 0.593 nan 8.310 nan 0.000 0.526 105 L N 0.487 121.832 121.223 0.203 0.000 4.137 105 L HA -0.287 4.053 4.340 0.001 0.000 0.421 105 L C 1.347 178.244 176.870 0.044 0.000 1.162 105 L CA 0.978 55.878 54.840 0.101 0.000 0.978 105 L CB -2.119 39.999 42.059 0.098 0.000 1.957 105 L HN 0.639 nan 8.230 nan 0.000 0.978 106 G N -1.050 107.796 108.800 0.077 0.000 2.179 106 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 106 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 106 G C 0.541 175.400 174.900 -0.067 0.000 1.010 106 G CA 0.779 45.885 45.100 0.011 0.000 0.736 106 G HN 1.060 nan 8.290 nan 0.000 0.513 107 V N -5.516 114.309 119.914 -0.148 0.000 3.426 107 V HA 0.713 4.834 4.120 0.001 0.000 0.271 107 V C 0.522 176.223 176.094 -0.656 0.000 1.530 107 V CA 0.036 62.081 62.300 -0.425 0.000 1.021 107 V CB -0.162 31.285 31.823 -0.626 0.000 0.824 107 V HN 0.264 nan 8.190 nan 0.000 0.432 108 F N 0.698 120.659 119.950 0.019 0.000 2.611 108 F HA 0.764 5.292 4.527 0.000 0.000 0.324 108 F C 0.727 176.394 175.800 -0.222 0.000 1.061 108 F CA -1.134 56.837 58.000 -0.049 0.000 0.954 108 F CB 1.665 40.677 39.000 0.019 0.000 1.301 108 F HN -0.231 nan 8.300 nan 0.000 0.482 109 D N -0.769 119.549 120.400 -0.137 0.000 2.455 109 D HA 0.108 4.748 4.640 0.001 0.000 0.228 109 D C 0.232 176.055 176.300 -0.794 0.000 1.070 109 D CA 0.782 54.470 54.000 -0.521 0.000 0.881 109 D CB 0.840 41.484 40.800 -0.259 0.000 1.087 109 D HN 0.379 nan 8.370 nan 0.000 0.498 110 S N 0.130 115.615 115.700 -0.358 0.000 2.638 110 S HA 0.291 4.761 4.470 0.001 0.000 0.274 110 S C -0.835 173.749 174.600 -0.026 0.000 1.157 110 S CA -0.697 57.431 58.200 -0.121 0.000 0.826 110 S CB 1.889 65.041 63.200 -0.081 0.000 1.139 110 S HN -0.128 nan 8.310 nan 0.000 0.474 111 D N 0.438 120.828 120.400 -0.017 0.000 2.336 111 D HA 0.213 4.854 4.640 0.001 0.000 0.228 111 D C 0.099 176.351 176.300 -0.081 0.000 1.120 111 D CA -0.089 53.814 54.000 -0.162 0.000 0.839 111 D CB -0.136 40.604 40.800 -0.100 0.000 0.932 111 D HN 0.269 nan 8.370 nan 0.000 0.509 112 V N 1.418 121.301 119.914 -0.051 0.000 2.435 112 V HA 0.144 4.264 4.120 0.001 0.000 0.290 112 V C -0.591 175.501 176.094 -0.003 0.000 1.030 112 V CA -1.280 61.019 62.300 -0.002 0.000 0.881 112 V CB 1.206 33.043 31.823 0.022 0.000 0.983 112 V HN 0.108 nan 8.190 nan 0.000 0.445 113 Y N 4.149 124.398 120.300 -0.085 0.000 2.805 113 Y HA 0.160 4.710 4.550 0.000 0.000 0.331 113 Y C 0.143 176.011 175.900 -0.053 0.000 1.241 113 Y CA 0.448 58.498 58.100 -0.083 0.000 1.546 113 Y CB 0.337 38.761 38.460 -0.060 0.000 1.248 113 Y HN 0.733 nan 8.280 nan 0.000 0.559 114 D N 5.100 125.328 120.400 -0.286 0.000 2.330 114 D HA 0.109 4.749 4.640 0.001 0.000 0.249 114 D C 0.408 176.550 176.300 -0.264 0.000 1.306 114 D CA -0.392 53.532 54.000 -0.127 0.000 0.956 114 D CB 0.236 40.988 40.800 -0.080 0.000 1.261 114 D HN 0.680 nan 8.370 nan 0.000 0.544 115 N N 1.116 119.731 118.700 -0.143 0.000 2.258 115 N HA -0.235 4.506 4.740 0.001 0.000 0.187 115 N C 1.630 177.113 175.510 -0.045 0.000 1.012 115 N CA 1.908 54.911 53.050 -0.080 0.000 0.870 115 N CB 0.275 38.867 38.487 0.175 0.000 0.977 115 N HN 0.356 nan 8.380 nan 0.000 0.434 116 S N -1.038 114.647 115.700 -0.024 0.000 2.442 116 S HA -0.051 4.419 4.470 0.001 0.000 0.236 116 S C 1.995 176.578 174.600 -0.029 0.000 1.007 116 S CA 0.800 58.991 58.200 -0.016 0.000 0.965 116 S CB -0.457 62.737 63.200 -0.010 0.000 0.773 116 S HN 0.398 nan 8.310 nan 0.000 0.504 117 A N 0.876 123.669 122.820 -0.045 0.000 1.930 117 A HA 0.003 4.323 4.320 0.001 0.000 0.217 117 A C 1.274 178.848 177.584 -0.017 0.000 1.175 117 A CA 1.172 53.198 52.037 -0.017 0.000 0.627 117 A CB -0.591 18.431 19.000 0.036 0.000 0.815 117 A HN 0.482 nan 8.150 nan 0.000 0.443 118 Q N -0.186 119.600 119.800 -0.024 0.000 2.435 118 Q HA -0.144 4.196 4.340 0.001 0.000 0.312 118 Q C -0.809 175.189 176.000 -0.003 0.000 1.333 118 Q CA 1.429 57.228 55.803 -0.007 0.000 0.883 118 Q CB -2.444 26.289 28.738 -0.007 0.000 1.170 118 Q HN 0.595 nan 8.270 nan 0.000 0.443 119 T N -0.694 113.886 114.554 0.043 0.000 2.916 119 T HA 0.661 5.011 4.350 0.001 0.000 0.298 119 T C -0.394 174.415 174.700 0.182 0.000 1.031 119 T CA -0.488 61.645 62.100 0.053 0.000 0.993 119 T CB 2.465 71.307 68.868 -0.043 0.000 1.045 119 T HN 0.017 nan 8.240 nan 0.000 0.454 120 V N 2.008 121.991 119.914 0.115 0.000 2.709 120 V HA 0.954 5.074 4.120 0.001 0.000 0.308 120 V C -0.451 175.738 176.094 0.157 0.000 1.062 120 V CA -0.627 61.784 62.300 0.185 0.000 0.901 120 V CB 1.696 33.600 31.823 0.134 0.000 1.003 120 V HN 1.157 nan 8.190 nan 0.000 0.425 121 A N 3.632 126.600 122.820 0.247 0.000 2.587 121 A HA 0.900 5.220 4.320 0.001 0.000 0.293 121 A C -1.569 176.163 177.584 0.247 0.000 1.087 121 A CA -0.576 51.583 52.037 0.203 0.000 0.692 121 A CB 2.163 21.232 19.000 0.114 0.000 1.291 121 A HN 0.653 nan 8.150 nan 0.000 0.407 122 V N 2.277 122.361 119.914 0.284 0.000 2.357 122 V HA 0.402 4.523 4.120 0.001 0.000 0.284 122 V C 0.051 176.198 176.094 0.088 0.000 1.018 122 V CA -0.295 62.114 62.300 0.181 0.000 0.841 122 V CB 1.031 33.026 31.823 0.286 0.000 0.991 122 V HN 0.997 nan 8.190 nan 0.000 0.437 123 E N 4.201 124.351 120.200 -0.084 0.000 2.248 123 E HA 0.602 4.952 4.350 0.001 0.000 0.272 123 E C -1.451 174.863 176.600 -0.475 0.000 1.008 123 E CA -0.657 55.707 56.400 -0.059 0.000 0.856 123 E CB 1.542 31.289 29.700 0.078 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.397 124 F N 1.266 121.246 119.950 0.051 0.000 2.622 124 F HA 0.204 4.732 4.527 0.001 0.000 0.338 124 F C -0.286 175.618 175.800 0.174 0.000 1.334 124 F CA -0.932 57.052 58.000 -0.026 0.000 1.179 124 F CB 0.962 39.855 39.000 -0.179 0.000 1.471 124 F HN 0.435 nan 8.300 nan 0.000 0.576 125 D N 1.235 121.664 120.400 0.047 0.000 2.417 125 D HA 0.063 4.703 4.640 0.001 0.000 0.250 125 D C 1.222 177.568 176.300 0.076 0.000 1.166 125 D CA 0.530 54.502 54.000 -0.047 0.000 0.881 125 D CB 1.374 41.858 40.800 -0.528 0.000 1.164 125 D HN 0.540 nan 8.370 nan 0.000 0.467 126 T N -0.630 114.006 114.554 0.137 0.000 2.971 126 T HA 0.250 4.601 4.350 0.001 0.000 0.252 126 T C 0.680 175.390 174.700 0.018 0.000 1.022 126 T CA -0.229 61.904 62.100 0.056 0.000 0.980 126 T CB -0.259 68.661 68.868 0.086 0.000 1.044 126 T HN 0.196 nan 8.240 nan 0.000 0.501 127 F N 1.017 120.986 119.950 0.031 0.000 2.467 127 F HA 0.798 5.325 4.527 0.001 0.000 0.336 127 F C 0.382 176.166 175.800 -0.026 0.000 1.123 127 F CA -1.769 56.212 58.000 -0.032 0.000 0.964 127 F CB 1.424 40.371 39.000 -0.087 0.000 1.136 127 F HN 0.167 nan 8.300 nan 0.000 0.447 128 S N 2.738 118.405 115.700 -0.054 0.000 2.494 128 S HA 0.237 4.708 4.470 0.001 0.000 0.312 128 S C -0.117 174.340 174.600 -0.237 0.000 1.121 128 S CA -0.383 57.777 58.200 -0.067 0.000 1.068 128 S CB -1.256 61.917 63.200 -0.045 0.000 1.141 128 S HN 0.670 nan 8.310 nan 0.000 0.527 129 N N 3.712 122.169 118.700 -0.405 0.000 2.402 129 N HA 0.120 4.861 4.740 0.001 0.000 0.259 129 N C 0.761 175.823 175.510 -0.746 0.000 1.167 129 N CA -0.211 52.393 53.050 -0.742 0.000 0.949 129 N CB 0.729 38.372 38.487 -1.407 0.000 1.212 129 N HN 0.638 nan 8.380 nan 0.000 0.493 133 D N 3.865 124.138 120.400 -0.213 0.000 2.339 133 D HA 0.352 4.993 4.640 0.001 0.000 0.245 133 D C -2.009 174.189 176.300 -0.170 0.000 1.115 133 D CA -0.930 53.014 54.000 -0.093 0.000 0.917 133 D CB 0.972 41.715 40.800 -0.095 0.000 1.192 133 D HN -0.150 nan 8.370 nan 0.000 0.428 134 P HA 0.146 nan 4.420 nan 0.000 0.276 134 P C 0.708 177.941 177.300 -0.111 0.000 1.252 134 P CA -0.319 62.667 63.100 -0.190 0.000 0.802 134 P CB 0.396 31.952 31.700 -0.240 0.000 1.035 135 T N -1.901 112.617 114.554 -0.060 0.000 2.721 135 T HA -0.140 4.210 4.350 0.001 0.000 0.268 135 T C 1.036 175.738 174.700 0.004 0.000 1.038 135 T CA 1.683 63.766 62.100 -0.030 0.000 1.145 135 T CB -0.605 68.251 68.868 -0.020 0.000 0.858 135 T HN 0.651 nan 8.240 nan 0.000 0.459 136 S N 0.036 115.762 115.700 0.044 0.000 2.751 136 S HA 0.602 5.072 4.470 0.001 0.000 0.310 136 S C -0.626 174.090 174.600 0.193 0.000 1.128 136 S CA -1.353 56.890 58.200 0.072 0.000 0.931 136 S CB 1.527 64.751 63.200 0.040 0.000 1.177 136 S HN 0.283 nan 8.310 nan 0.000 0.530 137 R N 1.847 122.398 120.500 0.085 0.000 2.583 137 R HA 0.303 4.644 4.340 0.001 0.000 0.274 137 R C 0.338 176.799 176.300 0.269 0.000 0.998 137 R CA 0.437 56.581 56.100 0.073 0.000 1.081 137 R CB -0.145 29.983 30.300 -0.288 0.000 0.940 137 R HN 0.803 nan 8.270 nan 0.000 0.413 138 H N 0.475 119.723 119.070 0.296 0.000 2.960 138 H HA 0.488 5.044 4.556 0.001 0.000 0.338 138 H C -0.774 174.696 175.328 0.238 0.000 1.261 138 H CA -1.168 55.039 56.048 0.265 0.000 1.136 138 H CB 1.255 31.104 29.762 0.144 0.000 1.875 138 H HN 0.351 nan 8.280 nan 0.000 0.550 139 I N 0.884 121.531 120.570 0.127 0.000 2.406 139 I HA 0.538 4.708 4.170 0.001 0.000 0.290 139 I C 0.274 176.372 176.117 -0.031 0.000 0.999 139 I CA -0.552 60.630 61.300 -0.196 0.000 1.124 139 I CB 1.876 39.725 38.000 -0.251 0.000 1.289 139 I HN 0.762 nan 8.210 nan 0.000 0.441 140 G N 6.219 114.973 108.800 -0.076 0.000 2.605 140 G HA2 0.779 4.739 3.960 0.001 0.000 0.296 140 G HA3 0.779 4.739 3.960 0.001 0.000 0.296 140 G C -1.068 173.841 174.900 0.016 0.000 1.304 140 G CA -0.576 44.560 45.100 0.060 0.000 0.941 140 G HN 0.467 nan 8.290 nan 0.000 0.475 141 I N 1.631 122.238 120.570 0.060 0.000 2.354 141 I HA 0.229 4.399 4.170 0.001 0.000 0.286 141 I C -1.082 175.086 176.117 0.086 0.000 1.007 141 I CA -0.737 60.614 61.300 0.085 0.000 1.167 141 I CB 1.653 39.706 38.000 0.090 0.000 1.320 141 I HN 0.219 nan 8.210 nan 0.000 0.458 142 D N 6.765 127.237 120.400 0.119 0.000 2.280 142 D HA 0.347 4.987 4.640 0.001 0.000 0.236 142 D C -0.394 175.950 176.300 0.073 0.000 1.082 142 D CA -0.171 53.866 54.000 0.061 0.000 0.834 142 D CB 2.404 43.304 40.800 0.166 0.000 1.100 142 D HN 0.045 nan 8.370 nan 0.000 0.486 143 V N 3.714 123.597 119.914 -0.051 0.000 2.325 143 V HA 0.231 4.351 4.120 0.001 0.000 0.280 143 V C 0.291 176.245 176.094 -0.233 0.000 1.016 143 V CA -0.946 61.341 62.300 -0.022 0.000 0.818 143 V CB 0.429 32.294 31.823 0.071 0.000 1.019 143 V HN 0.578 nan 8.190 nan 0.000 0.434 144 N N 2.190 120.739 118.700 -0.251 0.000 2.735 144 N HA -0.184 4.556 4.740 0.001 0.000 0.248 144 N C -0.013 175.087 175.510 -0.683 0.000 1.083 144 N CA 1.529 54.334 53.050 -0.409 0.000 0.703 144 N CB -0.515 37.556 38.487 -0.694 0.000 1.005 144 N HN 0.956 nan 8.380 nan 0.000 0.550 145 S N -0.905 114.055 115.700 -1.232 0.000 2.606 145 S HA 0.301 4.772 4.470 0.001 0.000 0.290 145 S C 0.188 174.081 174.600 -1.177 0.000 1.103 145 S CA -0.740 56.886 58.200 -0.957 0.000 0.870 145 S CB 0.602 63.545 63.200 -0.427 0.000 1.077 145 S HN 0.025 nan 8.310 nan 0.000 0.448 146 I N 2.605 122.712 120.570 -0.772 0.000 3.334 146 I HA 0.269 4.440 4.170 0.001 0.000 0.282 146 I C 0.683 176.443 176.117 -0.595 0.000 1.313 146 I CA 0.918 61.881 61.300 -0.563 0.000 1.396 146 I CB -0.293 37.290 38.000 -0.695 0.000 1.054 146 I HN 0.490 nan 8.210 nan 0.000 0.495 147 K N 1.550 121.670 120.400 -0.468 0.000 2.263 147 K HA 0.251 4.571 4.320 0.001 0.000 0.282 147 K C 0.051 176.585 176.600 -0.111 0.000 1.089 147 K CA -0.132 56.029 56.287 -0.210 0.000 0.907 147 K CB 0.681 33.114 32.500 -0.111 0.000 1.148 147 K HN 0.123 nan 8.250 nan 0.000 0.470 148 S N 2.945 118.636 115.700 -0.014 0.000 2.573 148 S HA 0.012 4.482 4.470 0.001 0.000 0.277 148 S C 1.589 176.203 174.600 0.022 0.000 1.346 148 S CA -0.352 57.862 58.200 0.023 0.000 1.034 148 S CB 0.461 63.716 63.200 0.092 0.000 0.879 148 S HN 0.699 nan 8.310 nan 0.000 0.528 149 I N -2.243 118.346 120.570 0.033 0.000 3.883 149 I HA 0.468 4.638 4.170 0.001 0.000 0.326 149 I C 0.572 176.715 176.117 0.042 0.000 1.283 149 I CA -0.279 61.043 61.300 0.038 0.000 1.161 149 I CB -0.288 37.741 38.000 0.049 0.000 1.012 149 I HN 0.528 nan 8.210 nan 0.000 0.421 150 R N 1.218 121.747 120.500 0.048 0.000 2.736 150 R HA 0.606 4.946 4.340 0.001 0.000 0.250 150 R C -0.634 175.702 176.300 0.061 0.000 1.098 150 R CA -0.048 56.081 56.100 0.049 0.000 0.978 150 R CB -0.073 30.257 30.300 0.051 0.000 1.263 150 R HN 0.403 nan 8.270 nan 0.000 0.460 151 T N -1.228 113.363 114.554 0.062 0.000 2.865 151 T HA 0.974 5.325 4.350 0.001 0.000 0.294 151 T C -0.335 174.428 174.700 0.104 0.000 1.119 151 T CA -0.416 61.741 62.100 0.095 0.000 1.007 151 T CB 2.137 71.046 68.868 0.069 0.000 1.225 151 T HN 2.218 nan 8.240 nan 0.000 0.515 152 A N 0.696 123.607 122.820 0.152 0.000 2.488 152 A HA 0.731 5.052 4.320 0.001 0.000 0.298 152 A C -0.119 177.600 177.584 0.226 0.000 1.044 152 A CA -0.804 51.334 52.037 0.168 0.000 0.693 152 A CB 1.565 20.662 19.000 0.161 0.000 1.272 152 A HN 0.804 nan 8.150 nan 0.000 0.402 153 S N 1.074 116.908 115.700 0.222 0.000 2.549 153 S HA 0.307 4.777 4.470 0.001 0.000 0.286 153 S C -0.792 173.951 174.600 0.238 0.000 1.314 153 S CA 0.642 58.979 58.200 0.229 0.000 1.062 153 S CB 0.010 63.330 63.200 0.199 0.000 0.865 153 S HN 0.846 nan 8.310 nan 0.000 0.498 154 W N 3.504 124.737 121.300 -0.111 0.000 2.647 154 W HA 0.588 5.249 4.660 0.001 0.000 0.328 154 W C -0.177 176.164 176.519 -0.296 0.000 1.018 154 W CA -1.669 55.385 57.345 -0.484 0.000 1.245 154 W CB 0.399 29.665 29.460 -0.323 0.000 1.356 154 W HN 0.636 nan 8.180 nan 0.000 0.443 155 G N 6.357 114.996 108.800 -0.269 0.000 2.444 155 G HA2 0.343 4.303 3.960 0.001 0.000 0.303 155 G HA3 0.343 4.303 3.960 0.001 0.000 0.303 155 G C -1.034 173.680 174.900 -0.308 0.000 1.032 155 G CA -0.652 44.373 45.100 -0.125 0.000 1.137 155 G HN 0.685 nan 8.290 nan 0.000 0.430 156 L N 3.450 124.238 121.223 -0.724 0.000 2.418 156 L HA 0.582 4.922 4.340 0.001 0.000 0.274 156 L C 0.625 177.311 176.870 -0.306 0.000 1.135 156 L CA -0.330 54.130 54.840 -0.634 0.000 0.870 156 L CB 0.826 42.359 42.059 -0.876 0.000 1.154 156 L HN 0.439 nan 8.230 nan 0.000 0.462 157 A N 4.688 127.283 122.820 -0.374 0.000 2.736 157 A HA 0.296 4.616 4.320 0.001 0.000 0.335 157 A C 0.107 177.570 177.584 -0.203 0.000 1.446 157 A CA -0.633 51.135 52.037 -0.449 0.000 1.028 157 A CB -0.756 17.695 19.000 -0.915 0.000 1.154 157 A HN 0.819 nan 8.150 nan 0.000 0.507 158 N N 1.691 120.311 118.700 -0.134 0.000 2.294 158 N HA 0.194 4.935 4.740 0.001 0.000 0.263 158 N C 1.489 176.969 175.510 -0.049 0.000 1.281 158 N CA 2.070 55.075 53.050 -0.075 0.000 0.846 158 N CB 0.290 38.729 38.487 -0.080 0.000 1.061 158 N HN 1.158 nan 8.380 nan 0.000 0.478 159 G N 2.487 111.275 108.800 -0.021 0.000 2.396 159 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 159 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 159 G C -0.040 174.868 174.900 0.013 0.000 1.069 159 G CA 0.461 45.554 45.100 -0.012 0.000 0.633 159 G HN 0.690 nan 8.290 nan 0.000 0.517 160 Q N 1.045 120.856 119.800 0.019 0.000 2.368 160 Q HA 0.318 4.659 4.340 0.001 0.000 0.237 160 Q C 0.251 176.351 176.000 0.167 0.000 0.987 160 Q CA -0.232 55.611 55.803 0.065 0.000 0.896 160 Q CB 0.534 29.283 28.738 0.019 0.000 1.241 160 Q HN 0.655 nan 8.270 nan 0.000 0.485 161 N N -0.455 118.349 118.700 0.173 0.000 2.513 161 N HA 0.405 5.145 4.740 0.001 0.000 0.274 161 N C -1.014 174.623 175.510 0.211 0.000 1.189 161 N CA -0.298 52.846 53.050 0.157 0.000 0.975 161 N CB 0.809 39.352 38.487 0.092 0.000 1.157 161 N HN 0.570 nan 8.380 nan 0.000 0.465 162 A N 1.529 124.368 122.820 0.032 0.000 2.335 162 A HA 0.276 4.596 4.320 0.001 0.000 0.304 162 A C -0.800 176.668 177.584 -0.193 0.000 1.118 162 A CA -0.644 51.275 52.037 -0.197 0.000 0.757 162 A CB 0.776 19.589 19.000 -0.312 0.000 1.188 162 A HN 0.646 nan 8.150 nan 0.000 0.460 163 E N 1.934 122.022 120.200 -0.186 0.000 2.081 163 E HA 0.414 4.764 4.350 0.001 0.000 0.276 163 E C -0.613 175.824 176.600 -0.271 0.000 0.950 163 E CA -0.346 55.949 56.400 -0.175 0.000 0.776 163 E CB 1.395 31.046 29.700 -0.082 0.000 1.094 163 E HN 0.680 nan 8.360 nan 0.000 0.402 164 I N 1.109 121.406 120.570 -0.456 0.000 2.750 164 I HA 0.616 4.786 4.170 0.001 0.000 0.308 164 I C -1.455 174.411 176.117 -0.418 0.000 1.016 164 I CA -1.102 59.901 61.300 -0.493 0.000 1.098 164 I CB 1.390 38.933 38.000 -0.761 0.000 1.279 164 I HN 0.329 nan 8.210 nan 0.000 0.454 165 L N 6.350 127.438 121.223 -0.224 0.000 2.528 165 L HA 0.663 5.003 4.340 0.001 0.000 0.267 165 L C -1.700 175.143 176.870 -0.044 0.000 0.961 165 L CA -0.142 54.624 54.840 -0.124 0.000 0.866 165 L CB 1.376 43.386 42.059 -0.082 0.000 1.248 165 L HN 0.679 nan 8.230 nan 0.000 0.404 166 I N 3.964 124.533 120.570 -0.001 0.000 2.441 166 I HA 0.735 4.906 4.170 0.001 0.000 0.295 166 I C -0.144 175.970 176.117 -0.004 0.000 0.994 166 I CA -0.270 61.068 61.300 0.063 0.000 1.144 166 I CB 2.239 40.359 38.000 0.199 0.000 1.314 166 I HN 0.750 nan 8.210 nan 0.000 0.445 167 T N 2.116 116.598 114.554 -0.120 0.000 2.933 167 T HA 0.494 4.844 4.350 0.001 0.000 0.305 167 T C -1.392 173.042 174.700 -0.444 0.000 1.092 167 T CA -0.741 61.173 62.100 -0.310 0.000 1.008 167 T CB 1.577 70.318 68.868 -0.212 0.000 1.102 167 T HN 0.408 nan 8.240 nan 0.000 0.469 168 Y N 3.157 122.880 120.300 -0.961 0.000 2.332 168 Y HA 0.571 5.121 4.550 0.001 0.000 0.326 168 Y C -0.608 174.984 175.900 -0.513 0.000 0.978 168 Y CA -1.250 56.361 58.100 -0.814 0.000 1.205 168 Y CB 1.312 39.027 38.460 -1.243 0.000 1.131 168 Y HN 0.834 nan 8.280 nan 0.000 0.462 169 N N 4.461 122.662 118.700 -0.831 0.000 2.437 169 N HA 0.265 5.006 4.740 0.001 0.000 0.243 169 N C 0.608 175.637 175.510 -0.802 0.000 1.041 169 N CA 0.573 53.255 53.050 -0.614 0.000 0.940 169 N CB 1.552 39.816 38.487 -0.372 0.000 1.133 169 N HN 0.853 nan 8.380 nan 0.000 0.506 170 A N 3.828 126.322 122.820 -0.542 0.000 2.019 170 A HA -0.056 4.265 4.320 0.001 0.000 0.219 170 A C 2.007 179.482 177.584 -0.182 0.000 1.164 170 A CA 1.714 53.573 52.037 -0.296 0.000 0.644 170 A CB -0.628 18.370 19.000 -0.003 0.000 0.805 170 A HN 0.725 nan 8.150 nan 0.000 0.449 171 A N -0.410 122.306 122.820 -0.173 0.000 1.898 171 A HA -0.058 4.263 4.320 0.001 0.000 0.216 171 A C 2.322 179.840 177.584 -0.110 0.000 1.181 171 A CA 2.305 54.277 52.037 -0.109 0.000 0.620 171 A CB -0.927 18.016 19.000 -0.095 0.000 0.819 171 A HN 0.776 nan 8.150 nan 0.000 0.442 172 T N -5.496 108.962 114.554 -0.161 0.000 3.022 172 T HA 0.235 4.585 4.350 0.001 0.000 0.250 172 T C 0.733 175.357 174.700 -0.126 0.000 1.060 172 T CA 0.944 62.968 62.100 -0.126 0.000 1.013 172 T CB -0.027 68.765 68.868 -0.126 0.000 0.982 172 T HN 0.558 nan 8.240 nan 0.000 0.508 173 S N 0.063 115.633 115.700 -0.217 0.000 3.476 173 S HA -0.129 4.341 4.470 0.001 0.000 0.309 173 S C -0.189 174.390 174.600 -0.034 0.000 1.222 173 S CA 0.405 58.539 58.200 -0.110 0.000 0.922 173 S CB -1.894 61.349 63.200 0.072 0.000 1.023 173 S HN 0.673 nan 8.310 nan 0.000 0.591 174 L N 1.560 122.661 121.223 -0.204 0.000 2.289 174 L HA 0.747 5.087 4.340 0.001 0.000 0.285 174 L C -0.373 176.467 176.870 -0.050 0.000 1.049 174 L CA -0.358 54.437 54.840 -0.075 0.000 0.804 174 L CB 1.195 43.198 42.059 -0.092 0.000 1.195 174 L HN 0.291 nan 8.230 nan 0.000 0.428 175 L N 6.306 127.606 121.223 0.128 0.000 2.296 175 L HA 0.727 5.067 4.340 0.001 0.000 0.286 175 L C -1.091 175.817 176.870 0.063 0.000 1.023 175 L CA -0.166 54.773 54.840 0.164 0.000 0.812 175 L CB 1.653 43.873 42.059 0.267 0.000 1.223 175 L HN 0.411 nan 8.230 nan 0.000 0.421 176 V N 4.048 123.969 119.914 0.011 0.000 2.735 176 V HA 0.963 5.083 4.120 0.001 0.000 0.310 176 V C -0.242 175.866 176.094 0.023 0.000 1.061 176 V CA -0.378 61.927 62.300 0.008 0.000 0.913 176 V CB 1.389 33.197 31.823 -0.026 0.000 1.005 176 V HN 0.976 nan 8.190 nan 0.000 0.428 177 A N 2.825 125.667 122.820 0.037 0.000 2.475 177 A HA 0.994 5.314 4.320 0.001 0.000 0.301 177 A C -0.486 177.125 177.584 0.045 0.000 1.059 177 A CA -0.467 51.602 52.037 0.052 0.000 0.710 177 A CB 2.124 21.166 19.000 0.070 0.000 1.288 177 A HN 1.330 nan 8.150 nan 0.000 0.408 178 S N -0.732 114.995 115.700 0.044 0.000 2.649 178 S HA 0.712 5.182 4.470 0.001 0.000 0.274 178 S C -0.521 174.083 174.600 0.007 0.000 1.176 178 S CA -0.088 58.137 58.200 0.042 0.000 0.988 178 S CB 0.256 63.466 63.200 0.016 0.000 1.071 178 S HN 2.173 nan 8.310 nan 0.000 0.478 179 L N 2.048 123.289 121.223 0.031 0.000 2.344 179 L HA 1.040 5.381 4.340 0.001 0.000 0.272 179 L C -0.265 176.608 176.870 0.006 0.000 1.035 179 L CA -1.019 53.753 54.840 -0.113 0.000 0.807 179 L CB 0.906 42.753 42.059 -0.354 0.000 1.237 179 L HN 0.867 nan 8.230 nan 0.000 0.442 180 V N 1.263 121.117 119.914 -0.100 0.000 2.711 180 V HA 0.388 4.508 4.120 0.001 0.000 0.304 180 V C -0.927 175.138 176.094 -0.050 0.000 1.097 180 V CA -0.593 61.703 62.300 -0.007 0.000 0.906 180 V CB 1.424 33.241 31.823 -0.010 0.000 1.015 180 V HN 1.015 nan 8.190 nan 0.000 0.427 181 H N 5.925 125.092 119.070 0.162 0.000 2.641 181 H HA 0.307 4.863 4.556 0.001 0.000 0.295 181 H C -1.860 173.523 175.328 0.091 0.000 1.070 181 H CA -1.741 54.391 56.048 0.139 0.000 1.257 181 H CB 1.939 31.820 29.762 0.199 0.000 1.393 181 H HN 0.416 nan 8.280 nan 0.000 0.464 182 P HA -0.156 nan 4.420 nan 0.000 0.217 182 P C 1.337 178.696 177.300 0.099 0.000 1.151 182 P CA 1.000 64.163 63.100 0.104 0.000 0.828 182 P CB 0.364 32.107 31.700 0.071 0.000 0.788 183 S N 0.459 116.226 115.700 0.111 0.000 2.392 183 S HA -0.181 4.290 4.470 0.001 0.000 0.232 183 S C 1.469 176.107 174.600 0.062 0.000 1.041 183 S CA 1.230 59.473 58.200 0.073 0.000 1.026 183 S CB -0.845 62.391 63.200 0.060 0.000 0.845 183 S HN 0.249 nan 8.310 nan 0.000 0.465 184 R N 0.362 120.916 120.500 0.091 0.000 2.577 184 R HA 0.328 4.669 4.340 0.001 0.000 0.344 184 R C -0.375 175.977 176.300 0.086 0.000 1.037 184 R CA -0.266 55.879 56.100 0.076 0.000 1.102 184 R CB 0.038 30.377 30.300 0.066 0.000 1.313 184 R HN 0.323 nan 8.270 nan 0.000 0.561 185 R N 1.332 121.884 120.500 0.086 0.000 3.484 185 R HA -0.159 4.182 4.340 0.001 0.000 0.260 185 R C -0.140 176.190 176.300 0.050 0.000 1.053 185 R CA 1.313 57.449 56.100 0.060 0.000 0.703 185 R CB -2.219 28.101 30.300 0.032 0.000 1.089 185 R HN 0.424 nan 8.270 nan 0.000 0.459 186 T N -2.224 112.394 114.554 0.106 0.000 2.902 186 T HA 0.648 4.999 4.350 0.001 0.000 0.283 186 T C 0.232 174.910 174.700 -0.037 0.000 1.009 186 T CA -0.226 61.906 62.100 0.055 0.000 1.051 186 T CB 2.230 71.264 68.868 0.278 0.000 0.999 186 T HN 0.260 nan 8.240 nan 0.000 0.474 187 S N 0.962 116.427 115.700 -0.393 0.000 2.546 187 S HA 0.750 5.221 4.470 0.001 0.000 0.274 187 S C -1.896 172.272 174.600 -0.720 0.000 1.121 187 S CA -1.007 56.997 58.200 -0.327 0.000 0.887 187 S CB 0.951 64.059 63.200 -0.153 0.000 1.094 187 S HN 0.802 nan 8.310 nan 0.000 0.474 188 Y N 0.238 120.571 120.300 0.055 0.000 2.544 188 Y HA 0.758 5.309 4.550 0.001 0.000 0.342 188 Y C -0.816 175.100 175.900 0.026 0.000 1.062 188 Y CA -1.278 56.860 58.100 0.062 0.000 1.023 188 Y CB 1.249 39.773 38.460 0.106 0.000 1.308 188 Y HN 0.840 nan 8.280 nan 0.000 0.457 189 I N 0.104 120.775 120.570 0.170 0.000 3.095 189 I HA 0.932 5.102 4.170 0.001 0.000 0.310 189 I C -1.095 175.075 176.117 0.088 0.000 1.196 189 I CA -1.548 59.809 61.300 0.095 0.000 0.985 189 I CB 1.983 40.013 38.000 0.049 0.000 1.250 189 I HN 0.281 nan 8.210 nan 0.000 0.446 190 V N 0.330 120.279 119.914 0.059 0.000 2.851 190 V HA 0.874 4.994 4.120 0.001 0.000 0.307 190 V C -0.563 175.556 176.094 0.042 0.000 1.129 190 V CA -0.566 61.765 62.300 0.052 0.000 0.932 190 V CB 1.326 33.175 31.823 0.042 0.000 1.024 190 V HN 0.968 nan 8.190 nan 0.000 0.426 191 S N 1.910 117.635 115.700 0.040 0.000 2.599 191 S HA 0.982 5.452 4.470 0.001 0.000 0.287 191 S C -1.011 173.615 174.600 0.045 0.000 1.105 191 S CA -0.733 57.489 58.200 0.035 0.000 0.899 191 S CB 2.741 65.952 63.200 0.019 0.000 1.100 191 S HN 0.920 nan 8.310 nan 0.000 0.482 192 E N 0.377 120.609 120.200 0.053 0.000 2.649 192 E HA 0.246 4.596 4.350 0.001 0.000 0.308 192 E C -1.426 175.225 176.600 0.085 0.000 1.017 192 E CA -0.271 56.167 56.400 0.064 0.000 0.848 192 E CB 1.243 30.986 29.700 0.073 0.000 1.240 192 E HN 0.621 nan 8.360 nan 0.000 0.421 193 R N 1.390 121.934 120.500 0.073 0.000 2.643 193 R HA 0.531 4.871 4.340 0.001 0.000 0.270 193 R C -0.611 175.768 176.300 0.132 0.000 1.061 193 R CA -0.152 56.003 56.100 0.092 0.000 1.107 193 R CB 0.719 31.055 30.300 0.059 0.000 0.999 193 R HN 0.272 nan 8.270 nan 0.000 0.460 194 V N 2.698 122.729 119.914 0.195 0.000 2.653 194 V HA 0.002 4.123 4.120 0.001 0.000 0.298 194 V C -0.823 175.384 176.094 0.189 0.000 1.097 194 V CA -0.866 61.543 62.300 0.181 0.000 0.908 194 V CB 1.821 33.751 31.823 0.178 0.000 1.024 194 V HN 0.680 nan 8.190 nan 0.000 0.435 195 D N 4.073 124.548 120.400 0.126 0.000 2.551 195 D HA 0.207 4.847 4.640 0.001 0.000 0.223 195 D C 1.198 177.541 176.300 0.071 0.000 1.144 195 D CA 0.135 54.195 54.000 0.099 0.000 1.025 195 D CB 0.444 41.281 40.800 0.061 0.000 1.085 195 D HN 0.551 nan 8.370 nan 0.000 0.506 196 I N 1.392 122.007 120.570 0.074 0.000 2.300 196 I HA -0.357 3.813 4.170 0.001 0.000 0.252 196 I C 1.952 178.071 176.117 0.003 0.000 1.119 196 I CA 1.569 62.885 61.300 0.026 0.000 1.384 196 I CB 0.075 38.051 38.000 -0.041 0.000 1.062 196 I HN 0.423 nan 8.210 nan 0.000 0.426 197 T N -2.526 111.943 114.554 -0.143 0.000 2.962 197 T HA -0.123 4.227 4.350 0.001 0.000 0.270 197 T C 1.537 176.133 174.700 -0.174 0.000 1.088 197 T CA 1.153 62.986 62.100 -0.444 0.000 1.127 197 T CB -0.407 68.149 68.868 -0.521 0.000 0.883 197 T HN 0.441 nan 8.240 nan 0.000 0.493 198 N N 0.346 119.022 118.700 -0.040 0.000 2.388 198 N HA 0.008 4.748 4.740 0.001 0.000 0.176 198 N C 1.427 176.988 175.510 0.085 0.000 1.062 198 N CA 0.468 53.536 53.050 0.031 0.000 0.895 198 N CB 0.304 38.820 38.487 0.048 0.000 1.018 198 N HN 0.412 nan 8.380 nan 0.000 0.456 199 E N 0.447 120.699 120.200 0.088 0.000 2.318 199 E HA 0.176 4.526 4.350 0.001 0.000 0.193 199 E C 0.592 177.239 176.600 0.077 0.000 0.998 199 E CA 0.341 56.794 56.400 0.088 0.000 0.859 199 E CB 0.901 30.655 29.700 0.090 0.000 0.812 199 E HN 0.303 nan 8.360 nan 0.000 0.492 200 L N 0.165 121.460 121.223 0.121 0.000 2.403 200 L HA 0.422 4.763 4.340 0.001 0.000 0.253 200 L C -2.612 174.391 176.870 0.222 0.000 1.045 200 L CA -2.447 52.472 54.840 0.132 0.000 0.845 200 L CB 2.338 44.464 42.059 0.111 0.000 1.447 200 L HN -0.259 nan 8.230 nan 0.000 0.411 201 P HA 0.156 nan 4.420 nan 0.000 0.276 201 P C 0.046 177.221 177.300 -0.209 0.000 1.261 201 P CA -0.386 62.746 63.100 0.053 0.000 0.800 201 P CB 0.796 32.498 31.700 0.004 0.000 1.066 202 E N -0.529 119.445 120.200 -0.377 0.000 2.110 202 E HA -0.148 4.202 4.350 0.001 0.000 0.193 202 E C -0.256 175.921 176.600 -0.703 0.000 0.988 202 E CA 1.289 57.143 56.400 -0.911 0.000 0.804 202 E CB -0.029 29.410 29.700 -0.435 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 Y N -0.569 119.561 120.300 -0.284 0.000 2.350 203 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 203 Y C -0.004 175.790 175.900 -0.177 0.000 0.961 203 Y CA -1.020 56.959 58.100 -0.202 0.000 1.100 203 Y CB 1.760 40.127 38.460 -0.155 0.000 1.179 203 Y HN -0.227 nan 8.280 nan 0.000 0.454 204 V N -1.262 118.632 119.914 -0.033 0.000 3.156 204 V HA 0.786 4.906 4.120 0.001 0.000 0.311 204 V C -0.597 175.429 176.094 -0.114 0.000 1.208 204 V CA -0.995 61.247 62.300 -0.097 0.000 1.063 204 V CB 2.012 33.754 31.823 -0.134 0.000 1.098 204 V HN 0.571 nan 8.190 nan 0.000 0.452 205 S N 1.727 117.323 115.700 -0.174 0.000 2.473 205 S HA 0.761 5.231 4.470 0.001 0.000 0.307 205 S C -0.336 174.221 174.600 -0.072 0.000 1.094 205 S CA -0.559 57.544 58.200 -0.162 0.000 1.070 205 S CB 1.053 64.027 63.200 -0.377 0.000 1.019 205 S HN 0.941 nan 8.310 nan 0.000 0.480 206 I N 0.275 120.886 120.570 0.068 0.000 2.498 206 I HA 1.025 5.196 4.170 0.001 0.000 0.301 206 I C 0.430 176.721 176.117 0.290 0.000 0.984 206 I CA -0.570 60.749 61.300 0.031 0.000 1.204 206 I CB 1.424 39.398 38.000 -0.043 0.000 1.362 206 I HN 0.746 nan 8.210 nan 0.000 0.471 207 G N 3.707 112.329 108.800 -0.297 0.000 2.360 207 G HA2 0.416 4.376 3.960 0.001 0.000 0.276 207 G HA3 0.416 4.376 3.960 0.001 0.000 0.276 207 G C -1.790 172.313 174.900 -1.328 0.000 1.256 207 G CA -0.834 43.812 45.100 -0.757 0.000 0.890 207 G HN 0.583 nan 8.290 nan 0.000 0.486 208 F N -0.102 119.385 119.950 -0.772 0.000 2.598 208 F HA 0.873 5.401 4.527 0.001 0.000 0.327 208 F C 0.523 175.986 175.800 -0.561 0.000 1.057 208 F CA -0.870 56.784 58.000 -0.576 0.000 0.957 208 F CB 2.593 41.249 39.000 -0.573 0.000 1.278 208 F HN 0.542 nan 8.300 nan 0.000 0.484 209 S N 0.675 116.288 115.700 -0.145 0.000 2.566 209 S HA 0.853 5.323 4.470 0.001 0.000 0.273 209 S C -1.601 172.930 174.600 -0.116 0.000 1.157 209 S CA -0.318 57.789 58.200 -0.153 0.000 0.938 209 S CB 1.147 64.268 63.200 -0.131 0.000 1.087 209 S HN 1.092 nan 8.310 nan 0.000 0.474 210 A N 2.742 125.454 122.820 -0.180 0.000 2.549 210 A HA 0.923 5.244 4.320 0.001 0.000 0.297 210 A C -0.275 177.128 177.584 -0.303 0.000 1.061 210 A CA -0.537 51.302 52.037 -0.330 0.000 0.690 210 A CB 1.611 20.261 19.000 -0.583 0.000 1.287 210 A HN 1.122 nan 8.150 nan 0.000 0.402 211 T N -1.239 113.136 114.554 -0.297 0.000 2.864 211 T HA 0.908 5.258 4.350 0.001 0.000 0.289 211 T C -0.057 174.615 174.700 -0.046 0.000 1.082 211 T CA -0.081 61.948 62.100 -0.118 0.000 1.009 211 T CB 1.532 70.396 68.868 -0.005 0.000 1.234 211 T HN 1.468 nan 8.240 nan 0.000 0.526 212 T N -1.976 112.609 114.554 0.051 0.000 2.887 212 T HA 0.787 5.137 4.350 0.001 0.000 0.292 212 T C 0.664 175.428 174.700 0.107 0.000 1.087 212 T CA -0.612 61.563 62.100 0.124 0.000 1.009 212 T CB 1.179 70.129 68.868 0.136 0.000 1.203 212 T HN 1.036 nan 8.240 nan 0.000 0.518 213 G N -0.641 108.238 108.800 0.133 0.000 2.653 213 G HA2 0.478 4.439 3.960 0.001 0.000 0.265 213 G HA3 0.478 4.439 3.960 0.001 0.000 0.265 213 G C 0.381 175.351 174.900 0.115 0.000 1.237 213 G CA -0.788 44.386 45.100 0.124 0.000 0.946 213 G HN 0.757 nan 8.290 nan 0.000 0.522 214 L N -0.149 121.138 121.223 0.108 0.000 2.349 214 L HA 0.187 4.528 4.340 0.001 0.000 0.200 214 L C 1.879 178.811 176.870 0.103 0.000 1.064 214 L CA 0.409 55.304 54.840 0.092 0.000 0.821 214 L CB -0.699 41.405 42.059 0.075 0.000 1.027 214 L HN 0.533 nan 8.230 nan 0.000 0.476 219 T N -1.416 113.221 114.554 0.138 0.000 2.739 219 T HA 0.893 5.243 4.350 0.001 0.000 0.303 219 T C -0.948 173.787 174.700 0.059 0.000 1.389 219 T CA -0.920 61.248 62.100 0.113 0.000 1.001 219 T CB 3.426 72.340 68.868 0.077 0.000 1.436 219 T HN 0.420 nan 8.240 nan 0.000 0.500 220 E N -0.633 119.586 120.200 0.032 0.000 2.442 220 E HA 0.565 4.915 4.350 0.001 0.000 0.278 220 E C -1.291 175.194 176.600 -0.192 0.000 1.082 220 E CA -1.234 55.109 56.400 -0.095 0.000 0.861 220 E CB 0.981 30.592 29.700 -0.149 0.000 1.462 220 E HN 0.856 nan 8.360 nan 0.000 0.458 221 T N -1.341 113.045 114.554 -0.280 0.000 2.928 221 T HA 0.467 4.817 4.350 0.001 0.000 0.284 221 T C -0.441 173.943 174.700 -0.527 0.000 1.008 221 T CA -0.694 61.256 62.100 -0.250 0.000 1.057 221 T CB 0.867 69.654 68.868 -0.135 0.000 1.018 221 T HN 0.480 nan 8.240 nan 0.000 0.493 222 H N 1.806 120.840 119.070 -0.060 0.000 3.036 222 H HA 0.335 4.892 4.556 0.001 0.000 0.295 222 H C -1.171 174.055 175.328 -0.170 0.000 1.124 222 H CA -0.647 55.346 56.048 -0.093 0.000 1.507 222 H CB 0.874 30.587 29.762 -0.082 0.000 1.591 222 H HN 0.712 nan 8.280 nan 0.000 0.510 223 D N 3.186 123.512 120.400 -0.124 0.000 2.492 223 D HA 0.216 4.856 4.640 0.001 0.000 0.248 223 D C 0.173 176.305 176.300 -0.279 0.000 1.101 223 D CA -0.589 53.285 54.000 -0.209 0.000 0.840 223 D CB 3.440 44.147 40.800 -0.155 0.000 1.209 223 D HN 0.122 nan 8.370 nan 0.000 0.524 224 V N 2.624 122.248 119.914 -0.484 0.000 2.509 224 V HA 0.092 4.212 4.120 0.001 0.000 0.284 224 V C 0.940 176.804 176.094 -0.384 0.000 1.047 224 V CA -0.499 61.466 62.300 -0.558 0.000 0.952 224 V CB 1.699 32.876 31.823 -1.076 0.000 0.988 224 V HN 0.435 nan 8.190 nan 0.000 0.469 225 L N 3.205 124.401 121.223 -0.046 0.000 2.388 225 L HA 0.275 4.616 4.340 0.001 0.000 0.209 225 L C 0.991 178.174 176.870 0.523 0.000 1.061 225 L CA 1.030 55.970 54.840 0.167 0.000 0.834 225 L CB -0.026 42.103 42.059 0.116 0.000 1.029 225 L HN 0.918 nan 8.230 nan 0.000 0.473 226 S N -2.810 113.214 115.700 0.540 0.000 2.550 226 S HA 0.558 5.029 4.470 0.001 0.000 0.270 226 S C -1.909 173.137 174.600 0.744 0.000 1.145 226 S CA -0.692 57.832 58.200 0.541 0.000 0.852 226 S CB 2.129 65.522 63.200 0.322 0.000 1.119 226 S HN 0.084 nan 8.310 nan 0.000 0.465 227 W N 1.471 123.059 121.300 0.480 0.000 3.211 227 W HA 0.750 5.411 4.660 0.001 0.000 0.335 227 W C -1.408 175.469 176.519 0.597 0.000 1.113 227 W CA -0.476 57.260 57.345 0.652 0.000 1.235 227 W CB 1.837 31.821 29.460 0.873 0.000 1.365 227 W HN 0.819 nan 8.180 nan 0.000 0.476 228 S N 5.039 121.064 115.700 0.541 0.000 2.536 228 S HA 0.828 5.298 4.470 0.001 0.000 0.287 228 S C -1.868 172.642 174.600 -0.150 0.000 1.101 228 S CA -0.397 57.860 58.200 0.095 0.000 0.950 228 S CB 1.264 64.521 63.200 0.094 0.000 1.056 228 S HN 0.308 nan 8.310 nan 0.000 0.481 229 F N 1.728 121.178 119.950 -0.834 0.000 2.619 229 F HA 0.776 5.303 4.527 0.000 0.000 0.308 229 F C -1.374 174.050 175.800 -0.627 0.000 1.097 229 F CA -0.236 57.266 58.000 -0.831 0.000 0.953 229 F CB 1.487 39.637 39.000 -1.416 0.000 1.287 229 F HN 0.706 nan 8.300 nan 0.000 0.446 230 A N 2.912 124.936 122.820 -1.327 0.000 2.513 230 A HA 0.659 4.979 4.320 0.001 0.000 0.296 230 A C -1.542 175.629 177.584 -0.688 0.000 1.052 230 A CA -0.054 51.560 52.037 -0.706 0.000 0.714 230 A CB 1.367 20.150 19.000 -0.361 0.000 1.279 230 A HN 1.308 nan 8.150 nan 0.000 0.397 231 S N 1.833 117.420 115.700 -0.189 0.000 2.548 231 S HA 0.803 5.273 4.470 0.001 0.000 0.286 231 S C -1.032 173.618 174.600 0.083 0.000 1.098 231 S CA -0.571 57.674 58.200 0.076 0.000 0.930 231 S CB 1.886 65.270 63.200 0.306 0.000 1.070 231 S HN 0.858 nan 8.310 nan 0.000 0.480 232 K N 3.202 123.668 120.400 0.110 0.000 2.640 232 K HA 0.408 4.729 4.320 0.001 0.000 0.245 232 K C -1.989 174.668 176.600 0.095 0.000 0.962 232 K CA -0.681 55.651 56.287 0.074 0.000 0.896 232 K CB 1.190 33.711 32.500 0.035 0.000 1.147 232 K HN 0.646 nan 8.250 nan 0.000 0.445 233 L N 6.665 127.939 121.223 0.085 0.000 2.282 233 L HA 0.549 4.890 4.340 0.001 0.000 0.288 233 L C -2.402 174.503 176.870 0.058 0.000 1.033 233 L CA -1.846 53.043 54.840 0.081 0.000 0.807 233 L CB 0.980 43.078 42.059 0.065 0.000 1.209 233 L HN 0.511 nan 8.230 nan 0.000 0.423 234 P HA 0.367 nan 4.420 nan 0.000 0.293 234 P C -1.311 176.014 177.300 0.041 0.000 1.304 234 P CA -0.428 62.697 63.100 0.042 0.000 0.767 234 P CB 1.002 32.725 31.700 0.038 0.000 1.247 235 D N 0.000 120.420 120.400 0.033 0.000 6.856 235 D HA 0.000 4.640 4.640 0.001 0.000 0.175 235 D CA 0.000 54.019 54.000 0.032 0.000 0.868 235 D CB 0.000 40.816 40.800 0.026 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683