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 2r2u_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.719 174.700 0.031 0.000 1.109 24 T CA 0.000 62.108 62.100 0.014 0.000 1.349 24 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 25 W N 1.548 122.921 121.300 0.122 0.000 2.342 25 W HA 0.209 4.870 4.660 0.000 0.000 0.297 25 W C 2.130 178.879 176.519 0.383 0.000 1.213 25 W CA 0.710 58.233 57.345 0.298 0.000 1.251 25 W CB -0.503 29.216 29.460 0.430 0.000 1.136 25 W HN 0.301 nan 8.180 nan 0.000 0.526 26 L N 0.339 121.787 121.223 0.374 0.000 2.013 26 L HA -0.308 4.033 4.340 0.001 0.000 0.212 26 L C 2.659 179.691 176.870 0.269 0.000 1.073 26 L CA 2.081 57.059 54.840 0.229 0.000 0.753 26 L CB -1.213 40.831 42.059 -0.024 0.000 0.890 26 L HN 0.063 nan 8.230 nan 0.000 0.432 27 S N -1.909 113.864 115.700 0.122 0.000 2.481 27 S HA -0.133 4.338 4.470 0.001 0.000 0.231 27 S C 1.419 175.991 174.600 -0.048 0.000 0.996 27 S CA 0.919 59.143 58.200 0.040 0.000 0.942 27 S CB -0.251 62.945 63.200 -0.008 0.000 0.768 27 S HN 0.401 nan 8.310 nan 0.000 0.520 28 D N 0.420 120.732 120.400 -0.147 0.000 2.305 28 D HA 0.153 4.794 4.640 0.001 0.000 0.206 28 D C -0.608 175.191 176.300 -0.835 0.000 0.974 28 D CA 0.705 54.355 54.000 -0.583 0.000 0.871 28 D CB 0.103 40.343 40.800 -0.932 0.000 0.947 28 D HN 0.477 nan 8.370 nan 0.000 0.516 29 F N -0.545 119.543 119.950 0.230 0.000 2.710 29 F HA 0.299 4.826 4.527 0.000 0.000 0.345 29 F C -2.001 173.892 175.800 0.156 0.000 1.362 29 F CA -1.909 56.165 58.000 0.124 0.000 1.175 29 F CB 1.716 40.719 39.000 0.003 0.000 1.561 29 F HN -0.233 nan 8.300 nan 0.000 0.593 30 P HA -0.174 nan 4.420 nan 0.000 0.218 30 P C 1.792 179.210 177.300 0.197 0.000 1.149 30 P CA 1.245 64.505 63.100 0.267 0.000 0.817 30 P CB 0.324 32.122 31.700 0.163 0.000 0.785 31 Q N -0.559 119.321 119.800 0.135 0.000 2.167 31 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 31 Q C 1.909 177.920 176.000 0.020 0.000 0.970 31 Q CA 1.440 57.291 55.803 0.080 0.000 0.855 31 Q CB -0.441 28.340 28.738 0.072 0.000 0.911 31 Q HN 0.113 nan 8.270 nan 0.000 0.438 32 A N -0.394 122.377 122.820 -0.082 0.000 2.067 32 A HA -0.048 4.272 4.320 0.001 0.000 0.217 32 A C -0.029 177.346 177.584 -0.348 0.000 1.156 32 A CA 0.131 51.978 52.037 -0.317 0.000 0.683 32 A CB -0.246 18.388 19.000 -0.610 0.000 0.808 32 A HN 0.382 nan 8.150 nan 0.000 0.455 33 W N -1.719 119.653 121.300 0.120 0.000 2.376 33 W HA 0.548 5.208 4.660 0.001 0.000 0.322 33 W C 1.258 177.822 176.519 0.074 0.000 1.160 33 W CA -0.481 56.919 57.345 0.093 0.000 1.218 33 W CB 1.340 30.864 29.460 0.106 0.000 1.205 33 W HN 0.133 nan 8.180 nan 0.000 0.559 34 A N 1.583 124.608 122.820 0.342 0.000 1.930 34 A HA -0.168 4.153 4.320 0.001 0.000 0.217 34 A C 1.570 179.258 177.584 0.172 0.000 1.175 34 A CA 1.364 53.522 52.037 0.201 0.000 0.627 34 A CB -0.342 18.751 19.000 0.156 0.000 0.815 34 A HN 0.749 nan 8.150 nan 0.000 0.443 35 E N -0.494 119.816 120.200 0.184 0.000 2.516 35 E HA -0.029 4.322 4.350 0.001 0.000 0.199 35 E C 1.465 178.141 176.600 0.125 0.000 1.069 35 E CA 1.323 57.793 56.400 0.116 0.000 0.876 35 E CB -0.042 29.694 29.700 0.061 0.000 0.843 35 E HN 0.845 nan 8.360 nan 0.000 0.530 36 T N -6.595 108.066 114.554 0.179 0.000 3.154 36 T HA 0.125 4.475 4.350 0.001 0.000 0.258 36 T C 1.800 176.584 174.700 0.141 0.000 0.899 36 T CA 0.111 62.306 62.100 0.158 0.000 0.908 36 T CB -0.107 68.881 68.868 0.199 0.000 1.260 36 T HN 0.089 nan 8.240 nan 0.000 0.521 37 G N 1.178 110.072 108.800 0.156 0.000 2.920 37 G HA2 0.490 4.451 3.960 0.001 0.000 0.208 37 G HA3 0.490 4.451 3.960 0.001 0.000 0.208 37 G C 1.030 175.981 174.900 0.085 0.000 1.159 37 G CA 0.240 45.407 45.100 0.112 0.000 0.784 37 G HN 1.157 nan 8.290 nan 0.000 0.535 38 G N -0.441 108.412 108.800 0.088 0.000 2.681 38 G HA2 -0.007 3.953 3.960 0.001 0.000 0.220 38 G HA3 -0.007 3.953 3.960 0.001 0.000 0.220 38 G C -0.062 174.883 174.900 0.074 0.000 1.353 38 G CA -0.086 45.057 45.100 0.071 0.000 0.872 38 G HN 0.768 nan 8.290 nan 0.000 0.557 39 M N 1.471 121.111 119.600 0.066 0.000 2.238 39 M HA 0.582 5.062 4.480 0.001 0.000 0.347 39 M C 1.102 177.441 176.300 0.064 0.000 1.173 39 M CA 0.718 56.064 55.300 0.077 0.000 1.147 39 M CB 0.475 33.119 32.600 0.074 0.000 1.547 39 M HN 1.620 nan 8.290 nan 0.000 0.455 40 G N 4.175 113.020 108.800 0.074 0.000 2.562 40 G HA2 0.585 4.545 3.960 0.001 0.000 0.275 40 G HA3 0.585 4.545 3.960 0.001 0.000 0.275 40 G C -1.552 173.356 174.900 0.014 0.000 1.196 40 G CA -0.742 44.380 45.100 0.035 0.000 0.908 40 G HN 0.924 nan 8.290 nan 0.000 0.524 41 L N 0.126 121.311 121.223 -0.063 0.000 2.849 41 L HA 0.485 4.825 4.340 0.001 0.000 0.256 41 L C 0.073 176.839 176.870 -0.174 0.000 0.951 41 L CA -0.870 53.929 54.840 -0.067 0.000 1.003 41 L CB 1.128 43.170 42.059 -0.029 0.000 1.408 41 L HN 0.724 nan 8.230 nan 0.000 0.463 42 A N 3.968 126.635 122.820 -0.255 0.000 2.639 42 A HA 0.307 4.628 4.320 0.001 0.000 0.295 42 A C 1.312 178.804 177.584 -0.152 0.000 1.443 42 A CA 0.305 52.122 52.037 -0.366 0.000 1.117 42 A CB -0.150 18.632 19.000 -0.363 0.000 1.098 42 A HN 0.970 nan 8.150 nan 0.000 0.552 43 V N 1.056 120.897 119.914 -0.122 0.000 2.688 43 V HA -0.195 3.925 4.120 0.001 0.000 0.256 43 V C 1.773 177.850 176.094 -0.027 0.000 1.084 43 V CA 1.765 64.033 62.300 -0.054 0.000 1.103 43 V CB -0.792 31.008 31.823 -0.039 0.000 0.688 43 V HN 0.777 nan 8.190 nan 0.000 0.480 44 R N -0.290 120.195 120.500 -0.025 0.000 2.300 44 R HA 0.251 4.592 4.340 0.001 0.000 0.199 44 R C 0.382 176.690 176.300 0.013 0.000 0.920 44 R CA 0.010 56.112 56.100 0.004 0.000 1.046 44 R CB -0.080 30.232 30.300 0.020 0.000 0.984 44 R HN 0.536 nan 8.270 nan 0.000 0.493 45 Q N 0.897 120.701 119.800 0.006 0.000 2.296 45 Q HA 0.381 4.721 4.340 0.001 0.000 0.257 45 Q C -0.412 175.605 176.000 0.029 0.000 0.942 45 Q CA -0.302 55.513 55.803 0.021 0.000 0.939 45 Q CB 1.828 30.581 28.738 0.025 0.000 1.198 45 Q HN 0.088 nan 8.270 nan 0.000 0.429 46 A N 5.123 127.966 122.820 0.038 0.000 2.445 46 A HA 0.389 4.709 4.320 0.001 0.000 0.242 46 A C -1.981 175.646 177.584 0.072 0.000 1.075 46 A CA -0.954 51.114 52.037 0.053 0.000 0.777 46 A CB -0.394 18.639 19.000 0.055 0.000 1.013 46 A HN 0.440 nan 8.150 nan 0.000 0.493 47 P HA 0.119 nan 4.420 nan 0.000 0.262 47 P C -0.710 176.676 177.300 0.144 0.000 1.182 47 P CA 0.389 63.558 63.100 0.115 0.000 0.761 47 P CB 0.235 32.001 31.700 0.111 0.000 0.795 48 L N 4.323 125.619 121.223 0.123 0.000 2.367 48 L HA 0.256 4.596 4.340 0.001 0.000 0.275 48 L C 0.614 177.555 176.870 0.117 0.000 1.129 48 L CA -0.062 54.843 54.840 0.107 0.000 0.839 48 L CB 0.066 42.186 42.059 0.102 0.000 1.133 48 L HN 0.266 nan 8.230 nan 0.000 0.453 49 I N 4.322 124.928 120.570 0.061 0.000 2.359 49 I HA 0.265 4.436 4.170 0.001 0.000 0.294 49 I C -0.297 175.842 176.117 0.036 0.000 0.987 49 I CA -0.584 60.724 61.300 0.013 0.000 1.225 49 I CB 1.821 39.762 38.000 -0.099 0.000 1.366 49 I HN 0.352 nan 8.210 nan 0.000 0.466 50 I N 7.819 128.406 120.570 0.028 0.000 2.337 50 I HA 0.333 4.504 4.170 0.001 0.000 0.285 50 I C -2.191 173.934 176.117 0.014 0.000 1.041 50 I CA -2.468 58.863 61.300 0.051 0.000 1.199 50 I CB 0.198 38.198 38.000 0.000 0.000 1.370 50 I HN 0.202 nan 8.210 nan 0.000 0.470 51 P HA 0.349 nan 4.420 nan 0.000 0.276 51 P C -0.255 177.069 177.300 0.040 0.000 1.230 51 P CA -0.281 62.836 63.100 0.027 0.000 0.776 51 P CB 0.867 32.585 31.700 0.031 0.000 0.888 52 L N 2.272 123.516 121.223 0.035 0.000 2.399 52 L HA 0.376 4.716 4.340 0.001 0.000 0.265 52 L C 1.031 177.942 176.870 0.068 0.000 1.089 52 L CA -0.968 53.908 54.840 0.060 0.000 0.802 52 L CB 0.516 42.630 42.059 0.093 0.000 1.180 52 L HN 0.284 nan 8.230 nan 0.000 0.454 53 K N 0.320 120.768 120.400 0.080 0.000 2.286 53 K HA 0.111 4.432 4.320 0.001 0.000 0.256 53 K C 0.973 177.609 176.600 0.061 0.000 0.999 53 K CA 0.187 56.514 56.287 0.066 0.000 0.908 53 K CB 0.509 33.050 32.500 0.068 0.000 0.981 53 K HN 0.730 nan 8.250 nan 0.000 0.500 54 A N 0.928 123.776 122.820 0.046 0.000 1.972 54 A HA -0.139 4.182 4.320 0.001 0.000 0.219 54 A C 1.813 179.420 177.584 0.039 0.000 1.169 54 A CA 2.120 54.181 52.037 0.039 0.000 0.635 54 A CB -0.708 18.310 19.000 0.029 0.000 0.810 54 A HN 0.843 nan 8.150 nan 0.000 0.446 55 T N -2.963 111.615 114.554 0.041 0.000 3.105 55 T HA 0.296 4.647 4.350 0.001 0.000 0.253 55 T C 0.447 175.172 174.700 0.040 0.000 1.047 55 T CA 0.298 62.419 62.100 0.034 0.000 0.944 55 T CB -0.165 68.720 68.868 0.028 0.000 1.016 55 T HN 0.129 nan 8.240 nan 0.000 0.544 56 S N 2.949 118.688 115.700 0.066 0.000 2.565 56 S HA 0.522 4.992 4.470 0.001 0.000 0.276 56 S C 0.465 175.101 174.600 0.060 0.000 1.326 56 S CA -0.624 57.629 58.200 0.089 0.000 1.045 56 S CB 0.916 64.219 63.200 0.172 0.000 0.918 56 S HN 0.762 nan 8.310 nan 0.000 0.505 57 T N 0.241 114.781 114.554 -0.022 0.000 2.906 57 T HA 0.612 4.963 4.350 0.001 0.000 0.295 57 T C -3.248 171.169 174.700 -0.472 0.000 1.075 57 T CA -2.441 59.569 62.100 -0.151 0.000 1.005 57 T CB 1.039 69.823 68.868 -0.140 0.000 1.136 57 T HN 0.161 nan 8.240 nan 0.000 0.498 58 P HA 0.317 nan 4.420 nan 0.000 0.267 58 P C -0.973 175.764 177.300 -0.937 0.000 1.200 58 P CA -0.459 61.611 63.100 -1.717 0.000 0.772 58 P CB 0.534 31.402 31.700 -1.387 0.000 0.855 59 V N 2.575 121.990 119.914 -0.832 0.000 2.540 59 V HA 0.539 4.660 4.120 0.001 0.000 0.302 59 V C -0.651 175.371 176.094 -0.121 0.000 1.035 59 V CA -0.248 61.891 62.300 -0.268 0.000 0.873 59 V CB 1.760 33.550 31.823 -0.054 0.000 0.992 59 V HN 0.498 nan 8.190 nan 0.000 0.428 60 S N 7.545 123.199 115.700 -0.076 0.000 2.653 60 S HA 0.575 5.046 4.470 0.001 0.000 0.272 60 S C -0.712 173.896 174.600 0.013 0.000 1.221 60 S CA -0.571 57.622 58.200 -0.012 0.000 1.149 60 S CB 0.171 63.345 63.200 -0.043 0.000 1.029 60 S HN 0.627 nan 8.310 nan 0.000 0.481 61 I N 4.177 124.771 120.570 0.041 0.000 2.342 61 I HA 0.326 4.496 4.170 0.001 0.000 0.291 61 I C 0.569 176.679 176.117 -0.011 0.000 1.010 61 I CA -0.628 60.691 61.300 0.031 0.000 1.308 61 I CB 1.051 39.081 38.000 0.050 0.000 1.400 61 I HN 0.446 nan 8.210 nan 0.000 0.488 62 K N 4.506 124.903 120.400 -0.006 0.000 2.382 62 K HA 0.019 4.339 4.320 0.001 0.000 0.275 62 K C 0.041 176.563 176.600 -0.130 0.000 1.009 62 K CA -0.395 55.877 56.287 -0.024 0.000 0.970 62 K CB 0.599 33.111 32.500 0.021 0.000 0.934 62 K HN 0.400 nan 8.250 nan 0.000 0.479 63 Q N 3.008 122.745 119.800 -0.104 0.000 2.311 63 Q HA 0.006 4.346 4.340 0.001 0.000 0.272 63 Q C -1.468 174.484 176.000 -0.079 0.000 1.012 63 Q CA 0.491 56.197 55.803 -0.163 0.000 0.891 63 Q CB 0.276 28.998 28.738 -0.026 0.000 1.201 63 Q HN 0.297 nan 8.270 nan 0.000 0.391 64 Y N 4.532 124.871 120.300 0.064 0.000 2.346 64 Y HA 0.321 4.872 4.550 0.001 0.000 0.330 64 Y C -1.684 174.234 175.900 0.030 0.000 1.178 64 Y CA -2.751 55.376 58.100 0.044 0.000 1.331 64 Y CB -0.343 38.145 38.460 0.047 0.000 1.253 64 Y HN 0.626 nan 8.280 nan 0.000 0.529 65 P HA 0.012 nan 4.420 nan 0.000 0.264 65 P C -0.489 176.856 177.300 0.076 0.000 1.183 65 P CA 0.153 63.301 63.100 0.080 0.000 0.763 65 P CB 0.413 32.146 31.700 0.054 0.000 0.807 66 M N 2.628 122.246 119.600 0.030 0.000 2.383 66 M HA 0.342 4.822 4.480 0.001 0.000 0.325 66 M C -0.048 176.232 176.300 -0.032 0.000 1.092 66 M CA -0.605 54.700 55.300 0.009 0.000 0.961 66 M CB 1.523 34.130 32.600 0.011 0.000 1.672 66 M HN 0.400 nan 8.290 nan 0.000 0.438 67 S N 2.676 118.347 115.700 -0.049 0.000 2.576 67 S HA 0.010 4.480 4.470 0.001 0.000 0.272 67 S C 0.700 175.256 174.600 -0.075 0.000 1.352 67 S CA -0.153 58.014 58.200 -0.055 0.000 1.021 67 S CB 1.089 64.257 63.200 -0.053 0.000 0.887 67 S HN 0.961 nan 8.310 nan 0.000 0.542 68 Q N 0.642 120.412 119.800 -0.050 0.000 2.084 68 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 68 Q C 2.076 178.050 176.000 -0.043 0.000 0.978 68 Q CA 1.886 57.664 55.803 -0.042 0.000 0.844 68 Q CB -0.318 28.407 28.738 -0.021 0.000 0.898 68 Q HN 0.963 nan 8.270 nan 0.000 0.426 69 E N -0.310 119.864 120.200 -0.044 0.000 2.070 69 E HA -0.262 4.088 4.350 0.001 0.000 0.197 69 E C 1.763 178.269 176.600 -0.157 0.000 1.004 69 E CA 1.383 57.767 56.400 -0.027 0.000 0.805 69 E CB -0.220 29.500 29.700 0.033 0.000 0.744 69 E HN 0.487 nan 8.360 nan 0.000 0.451 70 A N 1.131 123.695 122.820 -0.426 0.000 1.897 70 A HA -0.137 4.184 4.320 0.001 0.000 0.215 70 A C 2.208 179.654 177.584 -0.230 0.000 1.181 70 A CA 1.433 52.988 52.037 -0.804 0.000 0.620 70 A CB -0.524 17.971 19.000 -0.842 0.000 0.821 70 A HN 0.267 nan 8.150 nan 0.000 0.443 71 R N -1.001 119.445 120.500 -0.089 0.000 2.096 71 R HA -0.100 4.240 4.340 0.001 0.000 0.235 71 R C 1.704 178.094 176.300 0.149 0.000 1.127 71 R CA 1.346 57.483 56.100 0.061 0.000 0.968 71 R CB -0.323 29.954 30.300 -0.039 0.000 0.861 71 R HN 0.364 nan 8.270 nan 0.000 0.440 72 L N -0.138 121.134 121.223 0.082 0.000 2.109 72 L HA 0.063 4.404 4.340 0.001 0.000 0.207 72 L C 2.295 179.263 176.870 0.164 0.000 1.086 72 L CA 2.073 56.982 54.840 0.116 0.000 0.760 72 L CB -1.025 41.081 42.059 0.079 0.000 0.910 72 L HN 0.383 nan 8.230 nan 0.000 0.437 73 G N -0.810 108.096 108.800 0.177 0.000 2.404 73 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 73 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 73 G C 1.690 176.789 174.900 0.332 0.000 1.174 73 G CA 0.710 45.972 45.100 0.270 0.000 0.780 73 G HN 0.360 nan 8.290 nan 0.000 0.537 74 I N 0.414 121.162 120.570 0.297 0.000 2.315 74 I HA -0.108 4.062 4.170 0.001 0.000 0.248 74 I C 2.640 178.937 176.117 0.300 0.000 1.117 74 I CA 1.101 62.591 61.300 0.316 0.000 1.404 74 I CB -0.178 37.983 38.000 0.268 0.000 1.071 74 I HN 0.164 nan 8.210 nan 0.000 0.419 75 K N 1.412 122.014 120.400 0.337 0.000 2.032 75 K HA -0.232 4.089 4.320 0.001 0.000 0.218 75 K C -0.550 176.105 176.600 0.091 0.000 1.054 75 K CA 2.335 58.793 56.287 0.285 0.000 0.941 75 K CB -1.016 31.687 32.500 0.338 0.000 0.720 75 K HN 0.153 nan 8.250 nan 0.000 0.449 76 P HA -0.150 nan 4.420 nan 0.000 0.216 76 P C 0.468 177.668 177.300 -0.167 0.000 1.153 76 P CA 1.642 64.688 63.100 -0.089 0.000 0.858 76 P CB -0.066 31.532 31.700 -0.170 0.000 0.789 77 H N -1.289 117.775 119.070 -0.010 0.000 2.321 77 H HA -0.079 4.477 4.556 0.001 0.000 0.300 77 H C 1.871 177.143 175.328 -0.094 0.000 1.087 77 H CA 1.052 57.088 56.048 -0.020 0.000 1.319 77 H CB -0.839 28.931 29.762 0.013 0.000 1.379 77 H HN 0.032 nan 8.280 nan 0.000 0.501 78 I N 0.659 121.168 120.570 -0.102 0.000 2.226 78 I HA -0.220 3.951 4.170 0.001 0.000 0.245 78 I C 2.377 178.352 176.117 -0.237 0.000 1.100 78 I CA 1.238 62.350 61.300 -0.313 0.000 1.374 78 I CB -1.053 36.456 38.000 -0.820 0.000 1.057 78 I HN 0.290 nan 8.210 nan 0.000 0.413 79 Q N 1.326 121.032 119.800 -0.158 0.000 2.050 79 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 79 Q C 2.459 178.412 176.000 -0.079 0.000 0.980 79 Q CA 1.749 57.497 55.803 -0.092 0.000 0.840 79 Q CB -0.370 28.347 28.738 -0.036 0.000 0.898 79 Q HN 0.313 nan 8.270 nan 0.000 0.424 80 R N -0.340 120.119 120.500 -0.069 0.000 2.083 80 R HA -0.149 4.191 4.340 0.001 0.000 0.237 80 R C 2.212 178.480 176.300 -0.053 0.000 1.137 80 R CA 1.677 57.749 56.100 -0.047 0.000 0.951 80 R CB -0.446 29.834 30.300 -0.033 0.000 0.851 80 R HN 0.402 nan 8.270 nan 0.000 0.434 81 L N 0.656 121.836 121.223 -0.072 0.000 2.083 81 L HA -0.190 4.150 4.340 0.001 0.000 0.209 81 L C 2.510 179.290 176.870 -0.151 0.000 1.083 81 L CA 1.017 55.787 54.840 -0.117 0.000 0.752 81 L CB -0.327 41.642 42.059 -0.149 0.000 0.899 81 L HN 0.283 nan 8.230 nan 0.000 0.433 82 L N -0.678 120.454 121.223 -0.152 0.000 2.056 82 L HA -0.199 4.142 4.340 0.001 0.000 0.207 82 L C 2.286 179.100 176.870 -0.093 0.000 1.078 82 L CA 1.002 55.759 54.840 -0.139 0.000 0.749 82 L CB -0.580 41.400 42.059 -0.131 0.000 0.901 82 L HN 0.271 nan 8.230 nan 0.000 0.433 83 D N 0.037 120.394 120.400 -0.071 0.000 2.104 83 D HA -0.226 4.414 4.640 0.001 0.000 0.194 83 D C 2.128 178.402 176.300 -0.044 0.000 0.994 83 D CA 1.319 55.291 54.000 -0.047 0.000 0.830 83 D CB -0.172 40.608 40.800 -0.034 0.000 0.959 83 D HN 0.398 nan 8.370 nan 0.000 0.452 84 Q N -0.610 119.161 119.800 -0.049 0.000 2.515 84 Q HA 0.143 4.483 4.340 0.001 0.000 0.212 84 Q C 1.143 177.110 176.000 -0.055 0.000 0.970 84 Q CA 0.572 56.351 55.803 -0.041 0.000 0.941 84 Q CB 0.325 29.042 28.738 -0.034 0.000 0.998 84 Q HN 0.354 nan 8.270 nan 0.000 0.518 85 G N 0.825 109.580 108.800 -0.074 0.000 2.155 85 G HA2 -0.289 3.672 3.960 0.001 0.000 0.257 85 G HA3 -0.289 3.672 3.960 0.001 0.000 0.257 85 G C 0.659 175.502 174.900 -0.095 0.000 0.983 85 G CA 0.474 45.528 45.100 -0.077 0.000 0.676 85 G HN 0.437 nan 8.290 nan 0.000 0.528 86 I N -0.595 119.895 120.570 -0.134 0.000 2.617 86 I HA 0.207 4.378 4.170 0.001 0.000 0.256 86 I C 1.270 177.277 176.117 -0.185 0.000 1.167 86 I CA 0.783 61.982 61.300 -0.169 0.000 1.469 86 I CB -0.015 37.789 38.000 -0.326 0.000 1.098 86 I HN 0.123 nan 8.210 nan 0.000 0.436 87 L N 1.459 122.527 121.223 -0.258 0.000 2.346 87 L HA 0.559 4.899 4.340 0.001 0.000 0.276 87 L C -0.722 176.001 176.870 -0.244 0.000 1.006 87 L CA -0.763 53.858 54.840 -0.365 0.000 0.817 87 L CB 2.294 44.065 42.059 -0.480 0.000 1.272 87 L HN -0.168 nan 8.230 nan 0.000 0.421 88 V N 0.829 120.605 119.914 -0.230 0.000 3.007 88 V HA 0.674 4.795 4.120 0.001 0.000 0.311 88 V C -2.828 173.161 176.094 -0.176 0.000 1.120 88 V CA -2.527 59.675 62.300 -0.162 0.000 0.980 88 V CB 1.917 33.678 31.823 -0.105 0.000 1.033 88 V HN 0.469 nan 8.190 nan 0.000 0.429 89 P HA 0.551 nan 4.420 nan 0.000 0.272 89 P C -0.517 176.723 177.300 -0.099 0.000 1.223 89 P CA -0.005 63.022 63.100 -0.122 0.000 0.784 89 P CB 0.550 32.202 31.700 -0.080 0.000 0.923 90 C N 0.729 119.972 119.300 -0.095 0.000 3.292 90 C HA 0.601 5.062 4.460 0.001 0.000 0.338 90 C C -1.716 173.248 174.990 -0.044 0.000 1.323 90 C CA -0.631 58.352 59.018 -0.059 0.000 1.232 90 C CB 0.993 28.703 27.740 -0.050 0.000 1.517 90 C HN 0.611 nan 8.230 nan 0.000 0.470 91 Q N 1.654 121.444 119.800 -0.017 0.000 2.325 91 Q HA 0.685 5.025 4.340 0.001 0.000 0.270 91 Q C -0.861 175.154 176.000 0.024 0.000 1.020 91 Q CA 0.178 55.978 55.803 -0.005 0.000 0.785 91 Q CB 1.691 30.425 28.738 -0.006 0.000 1.259 91 Q HN 1.092 nan 8.270 nan 0.000 0.452 92 S N 3.562 119.288 115.700 0.043 0.000 2.540 92 S HA 0.549 5.019 4.470 0.001 0.000 0.275 92 S C -2.250 172.405 174.600 0.091 0.000 1.123 92 S CA -1.395 56.865 58.200 0.099 0.000 0.907 92 S CB 1.472 64.764 63.200 0.154 0.000 1.081 92 S HN 0.650 nan 8.310 nan 0.000 0.476 93 P HA 0.090 nan 4.420 nan 0.000 0.234 93 P C -0.481 176.735 177.300 -0.139 0.000 1.167 93 P CA 0.367 63.427 63.100 -0.066 0.000 0.763 93 P CB -0.036 31.584 31.700 -0.133 0.000 0.835 94 W N 0.936 122.226 121.300 -0.017 0.000 2.496 94 W HA 0.526 5.186 4.660 0.000 0.000 0.327 94 W C 0.213 176.740 176.519 0.014 0.000 1.086 94 W CA -0.133 57.204 57.345 -0.014 0.000 1.222 94 W CB 0.863 30.295 29.460 -0.046 0.000 1.304 94 W HN -0.164 nan 8.180 nan 0.000 0.547 95 N N 0.552 119.415 118.700 0.272 0.000 2.635 95 N HA 0.450 5.190 4.740 0.001 0.000 0.260 95 N C -1.462 174.164 175.510 0.193 0.000 1.078 95 N CA -0.407 52.767 53.050 0.208 0.000 1.012 95 N CB 1.259 39.816 38.487 0.118 0.000 1.677 95 N HN 0.320 nan 8.380 nan 0.000 0.514 96 T N 0.126 114.813 114.554 0.221 0.000 2.906 96 T HA 0.670 5.021 4.350 0.001 0.000 0.295 96 T C -3.017 171.758 174.700 0.125 0.000 1.061 96 T CA -1.799 60.402 62.100 0.169 0.000 1.000 96 T CB 2.200 71.197 68.868 0.214 0.000 1.103 96 T HN 0.259 nan 8.240 nan 0.000 0.486 97 P HA 0.309 nan 4.420 nan 0.000 0.276 97 P C -0.901 176.407 177.300 0.014 0.000 1.230 97 P CA -0.583 62.436 63.100 -0.135 0.000 0.776 97 P CB 0.842 32.203 31.700 -0.565 0.000 0.888 98 L N 4.403 125.660 121.223 0.056 0.000 2.312 98 L HA 0.351 4.691 4.340 0.001 0.000 0.281 98 L C -0.331 176.606 176.870 0.111 0.000 1.070 98 L CA -0.366 54.516 54.840 0.069 0.000 0.805 98 L CB 0.322 42.460 42.059 0.131 0.000 1.174 98 L HN 0.276 nan 8.230 nan 0.000 0.434 99 L N 6.193 127.483 121.223 0.111 0.000 2.334 99 L HA 0.571 4.912 4.340 0.001 0.000 0.276 99 L C -2.261 174.692 176.870 0.138 0.000 1.014 99 L CA -1.787 53.142 54.840 0.148 0.000 0.815 99 L CB 1.783 43.932 42.059 0.150 0.000 1.268 99 L HN 0.488 nan 8.230 nan 0.000 0.428 100 P HA 0.290 nan 4.420 nan 0.000 0.292 100 P C -1.076 176.421 177.300 0.328 0.000 1.326 100 P CA -0.258 62.970 63.100 0.215 0.000 0.787 100 P CB 1.314 33.045 31.700 0.051 0.000 0.903 101 V N 4.597 124.680 119.914 0.282 0.000 2.823 101 V HA 0.651 4.771 4.120 0.001 0.000 0.312 101 V C -0.224 175.879 176.094 0.016 0.000 1.072 101 V CA -0.693 61.691 62.300 0.140 0.000 0.937 101 V CB 2.453 34.314 31.823 0.063 0.000 1.013 101 V HN 0.521 nan 8.190 nan 0.000 0.430 102 K N 2.155 122.493 120.400 -0.104 0.000 2.543 102 K HA 0.601 4.921 4.320 0.001 0.000 0.255 102 K C -0.533 175.992 176.600 -0.126 0.000 0.934 102 K CA -0.970 55.203 56.287 -0.190 0.000 0.810 102 K CB 2.725 34.958 32.500 -0.445 0.000 1.315 102 K HN 0.381 nan 8.250 nan 0.000 0.433 103 K N 0.953 121.296 120.400 -0.095 0.000 1.992 103 K HA 0.089 4.410 4.320 0.001 0.000 0.210 103 K C -1.446 175.113 176.600 -0.068 0.000 1.036 103 K CA 0.260 56.506 56.287 -0.069 0.000 0.946 103 K CB -1.026 31.441 32.500 -0.055 0.000 0.742 103 K HN 0.450 nan 8.250 nan 0.000 0.442 104 P HA -0.091 nan 4.420 nan 0.000 0.278 104 P C 0.781 178.042 177.300 -0.065 0.000 1.270 104 P CA 0.193 63.260 63.100 -0.055 0.000 0.800 104 P CB 0.008 31.680 31.700 -0.047 0.000 1.142 105 G N -0.827 107.943 108.800 -0.050 0.000 2.981 105 G HA2 -0.297 3.664 3.960 0.001 0.000 0.199 105 G HA3 -0.297 3.664 3.960 0.001 0.000 0.199 105 G C 1.552 176.413 174.900 -0.065 0.000 1.434 105 G CA 1.884 46.956 45.100 -0.047 0.000 0.800 105 G HN 0.582 nan 8.290 nan 0.000 0.702 106 T N 0.092 114.614 114.554 -0.053 0.000 2.674 106 T HA -0.112 4.239 4.350 0.001 0.000 0.265 106 T C 1.336 175.966 174.700 -0.116 0.000 1.039 106 T CA 1.410 63.474 62.100 -0.060 0.000 1.150 106 T CB -0.710 68.144 68.868 -0.024 0.000 0.864 106 T HN 0.657 nan 8.240 nan 0.000 0.427 107 N N 1.487 120.133 118.700 -0.090 0.000 5.854 107 N HA -0.171 4.569 4.740 0.001 0.000 0.383 107 N C -1.119 174.310 175.510 -0.135 0.000 0.976 107 N CA 1.528 54.516 53.050 -0.105 0.000 2.370 107 N CB -0.207 38.204 38.487 -0.127 0.000 0.631 107 N HN 0.749 nan 8.380 nan 0.000 0.668 108 D N -0.128 120.219 120.400 -0.089 0.000 2.185 108 D HA 0.243 4.883 4.640 0.001 0.000 0.247 108 D C -0.545 175.721 176.300 -0.056 0.000 1.027 108 D CA -0.330 53.658 54.000 -0.020 0.000 0.861 108 D CB 0.267 41.116 40.800 0.081 0.000 1.202 108 D HN 0.456 nan 8.370 nan 0.000 0.453 109 Y N 0.518 120.851 120.300 0.056 0.000 2.336 109 Y HA 0.199 4.749 4.550 0.001 0.000 0.331 109 Y C 1.172 177.042 175.900 -0.049 0.000 1.211 109 Y CA -0.038 58.078 58.100 0.027 0.000 1.346 109 Y CB 0.942 39.438 38.460 0.061 0.000 1.271 109 Y HN 0.332 nan 8.280 nan 0.000 0.538 110 R N 2.054 122.584 120.500 0.050 0.000 2.651 110 R HA 0.563 4.903 4.340 0.001 0.000 0.278 110 R C -3.514 172.743 176.300 -0.071 0.000 1.010 110 R CA -2.423 53.548 56.100 -0.216 0.000 0.896 110 R CB 1.675 31.812 30.300 -0.272 0.000 1.211 110 R HN 0.236 nan 8.270 nan 0.000 0.456 111 P HA 0.058 nan 4.420 nan 0.000 0.267 111 P C -0.908 176.388 177.300 -0.007 0.000 1.209 111 P CA -0.342 62.750 63.100 -0.013 0.000 0.763 111 P CB 0.925 32.610 31.700 -0.025 0.000 0.816 112 V N 4.418 124.341 119.914 0.014 0.000 2.445 112 V HA 0.212 4.333 4.120 0.001 0.000 0.283 112 V C 0.088 176.195 176.094 0.022 0.000 1.014 112 V CA -0.552 61.755 62.300 0.011 0.000 0.852 112 V CB 1.230 33.067 31.823 0.024 0.000 1.021 112 V HN 0.483 nan 8.190 nan 0.000 0.435 113 Q N 2.889 122.689 119.800 0.000 0.000 2.304 113 Q HA 0.154 4.495 4.340 0.001 0.000 0.260 113 Q C -0.236 175.805 176.000 0.068 0.000 0.965 113 Q CA -0.250 55.565 55.803 0.021 0.000 0.898 113 Q CB 0.955 29.704 28.738 0.018 0.000 1.196 113 Q HN 0.731 nan 8.270 nan 0.000 0.402 114 D N 5.118 125.578 120.400 0.100 0.000 2.453 114 D HA 0.082 4.723 4.640 0.001 0.000 0.223 114 D C -0.031 176.357 176.300 0.147 0.000 1.183 114 D CA 0.054 54.128 54.000 0.123 0.000 0.933 114 D CB 0.249 41.140 40.800 0.151 0.000 1.038 114 D HN 0.661 nan 8.370 nan 0.000 0.513 115 L N 3.371 124.685 121.223 0.153 0.000 2.653 115 L HA 0.213 4.553 4.340 0.001 0.000 0.231 115 L C 2.217 179.203 176.870 0.192 0.000 1.153 115 L CA -0.218 54.744 54.840 0.203 0.000 0.933 115 L CB 0.108 42.318 42.059 0.253 0.000 1.175 115 L HN 0.184 nan 8.230 nan 0.000 0.473 116 R N 0.157 120.749 120.500 0.153 0.000 2.103 116 R HA -0.168 4.173 4.340 0.001 0.000 0.242 116 R C 1.820 178.207 176.300 0.145 0.000 1.142 116 R CA 1.228 57.408 56.100 0.134 0.000 0.960 116 R CB -0.020 30.345 30.300 0.108 0.000 0.858 116 R HN 0.277 nan 8.270 nan 0.000 0.439 117 E N 0.158 120.452 120.200 0.157 0.000 2.268 117 E HA -0.096 4.254 4.350 0.001 0.000 0.195 117 E C 2.018 178.744 176.600 0.211 0.000 0.995 117 E CA 0.703 57.201 56.400 0.163 0.000 0.836 117 E CB 0.070 29.864 29.700 0.156 0.000 0.763 117 E HN 0.156 nan 8.360 nan 0.000 0.491 118 V N 2.058 122.104 119.914 0.221 0.000 2.323 118 V HA -0.204 3.916 4.120 0.001 0.000 0.244 118 V C 1.907 178.115 176.094 0.190 0.000 1.041 118 V CA 1.337 63.753 62.300 0.193 0.000 1.025 118 V CB -0.430 31.449 31.823 0.093 0.000 0.656 118 V HN 0.203 nan 8.190 nan 0.000 0.451 119 N N 0.687 119.522 118.700 0.225 0.000 2.094 119 N HA -0.201 4.539 4.740 0.001 0.000 0.191 119 N C 1.768 177.367 175.510 0.148 0.000 1.023 119 N CA 1.447 54.624 53.050 0.212 0.000 0.857 119 N CB -0.344 38.235 38.487 0.153 0.000 1.013 119 N HN 0.510 nan 8.380 nan 0.000 0.426 120 K N 0.537 121.016 120.400 0.133 0.000 2.209 120 K HA -0.017 4.303 4.320 0.001 0.000 0.204 120 K C 1.620 178.290 176.600 0.117 0.000 1.048 120 K CA 0.888 57.239 56.287 0.107 0.000 0.940 120 K CB 0.020 32.579 32.500 0.099 0.000 0.729 120 K HN 0.203 nan 8.250 nan 0.000 0.451 121 R N 0.203 120.797 120.500 0.156 0.000 2.334 121 R HA 0.128 4.468 4.340 0.001 0.000 0.216 121 R C -0.205 176.182 176.300 0.145 0.000 0.905 121 R CA -0.098 56.105 56.100 0.173 0.000 1.064 121 R CB 0.696 31.169 30.300 0.289 0.000 1.046 121 R HN -0.109 nan 8.270 nan 0.000 0.508 122 V N 1.951 121.947 119.914 0.135 0.000 2.407 122 V HA 0.064 4.185 4.120 0.001 0.000 0.278 122 V C 0.138 176.299 176.094 0.112 0.000 1.037 122 V CA -0.799 61.583 62.300 0.137 0.000 0.900 122 V CB 1.536 33.522 31.823 0.272 0.000 0.983 122 V HN 0.093 nan 8.190 nan 0.000 0.459 123 E N 3.931 124.186 120.200 0.091 0.000 2.465 123 E HA -0.020 4.330 4.350 0.001 0.000 0.260 123 E C -0.184 176.448 176.600 0.053 0.000 0.980 123 E CA 0.187 56.626 56.400 0.066 0.000 0.927 123 E CB 0.287 30.021 29.700 0.056 0.000 0.934 123 E HN 0.584 nan 8.360 nan 0.000 0.459 124 D N 2.989 123.410 120.400 0.034 0.000 2.362 124 D HA 0.224 4.865 4.640 0.001 0.000 0.242 124 D C 0.295 176.604 176.300 0.015 0.000 1.132 124 D CA 0.160 54.166 54.000 0.011 0.000 0.907 124 D CB 0.443 41.248 40.800 0.010 0.000 1.195 124 D HN 0.471 nan 8.370 nan 0.000 0.429 125 I N -1.790 118.777 120.570 -0.005 0.000 2.785 125 I HA 0.376 4.546 4.170 0.001 0.000 0.302 125 I C -0.153 175.983 176.117 0.031 0.000 1.069 125 I CA -1.174 60.138 61.300 0.020 0.000 1.045 125 I CB 1.923 39.924 38.000 0.001 0.000 1.236 125 I HN 0.133 nan 8.210 nan 0.000 0.429 126 H N 4.459 123.514 119.070 -0.026 0.000 2.964 126 H HA 0.290 4.847 4.556 0.001 0.000 0.328 126 H C -2.343 172.966 175.328 -0.032 0.000 1.030 126 H CA -0.859 55.175 56.048 -0.025 0.000 1.445 126 H CB 0.720 30.471 29.762 -0.019 0.000 1.449 126 H HN 0.376 nan 8.280 nan 0.000 0.581 127 P HA 0.084 nan 4.420 nan 0.000 0.279 127 P C 0.145 177.265 177.300 -0.300 0.000 1.318 127 P CA -0.168 62.736 63.100 -0.327 0.000 0.819 127 P CB 0.731 32.253 31.700 -0.297 0.000 0.927 128 T N -1.245 113.253 114.554 -0.094 0.000 3.022 128 T HA 0.099 4.449 4.350 0.001 0.000 0.250 128 T C 0.628 175.333 174.700 0.008 0.000 1.060 128 T CA 0.008 62.113 62.100 0.009 0.000 1.013 128 T CB -0.170 68.731 68.868 0.056 0.000 0.982 128 T HN 0.024 nan 8.240 nan 0.000 0.508 129 V N 5.278 125.180 119.914 -0.020 0.000 2.479 129 V HA 0.291 4.411 4.120 0.001 0.000 0.281 129 V C -1.592 174.536 176.094 0.057 0.000 1.031 129 V CA -1.796 60.504 62.300 -0.000 0.000 1.038 129 V CB 0.208 31.963 31.823 -0.113 0.000 0.981 129 V HN 0.427 nan 8.190 nan 0.000 0.478 130 P HA 0.216 nan 4.420 nan 0.000 0.277 130 P C -0.692 176.755 177.300 0.244 0.000 1.240 130 P CA -0.593 62.596 63.100 0.149 0.000 0.798 130 P CB 0.697 32.479 31.700 0.136 0.000 0.979 131 N N 1.896 120.704 118.700 0.180 0.000 2.508 131 N HA 0.089 4.829 4.740 0.001 0.000 0.264 131 N C -2.022 173.545 175.510 0.095 0.000 1.216 131 N CA -1.462 51.692 53.050 0.175 0.000 0.943 131 N CB -0.853 37.709 38.487 0.126 0.000 1.113 131 N HN 0.163 nan 8.380 nan 0.000 0.447 132 P HA -0.223 nan 4.420 nan 0.000 0.217 132 P C 0.874 178.135 177.300 -0.064 0.000 1.151 132 P CA 1.259 64.248 63.100 -0.185 0.000 0.849 132 P CB -0.132 31.422 31.700 -0.242 0.000 0.787 133 Y N 0.706 120.966 120.300 -0.066 0.000 2.070 133 Y HA -0.267 4.284 4.550 0.001 0.000 0.280 133 Y C 2.121 177.967 175.900 -0.089 0.000 1.148 133 Y CA 1.807 59.853 58.100 -0.090 0.000 1.125 133 Y CB -0.805 37.649 38.460 -0.011 0.000 0.975 133 Y HN -0.108 nan 8.280 nan 0.000 0.492 134 N N 0.383 119.135 118.700 0.086 0.000 2.166 134 N HA -0.179 4.561 4.740 0.001 0.000 0.186 134 N C 1.837 177.316 175.510 -0.051 0.000 1.019 134 N CA 1.381 54.437 53.050 0.011 0.000 0.856 134 N CB -0.681 37.865 38.487 0.097 0.000 0.993 134 N HN 0.400 nan 8.380 nan 0.000 0.426 135 L N 1.127 122.340 121.223 -0.015 0.000 2.079 135 L HA -0.065 4.275 4.340 0.001 0.000 0.210 135 L C 1.889 178.723 176.870 -0.060 0.000 1.081 135 L CA 1.329 56.174 54.840 0.008 0.000 0.752 135 L CB -0.490 41.616 42.059 0.078 0.000 0.896 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 L N -0.493 120.633 121.223 -0.163 0.000 2.217 136 L HA -0.071 4.269 4.340 0.001 0.000 0.211 136 L C 2.630 179.357 176.870 -0.239 0.000 1.107 136 L CA 1.694 56.397 54.840 -0.229 0.000 0.783 136 L CB -1.483 40.336 42.059 -0.400 0.000 0.919 136 L HN 0.600 nan 8.230 nan 0.000 0.442 137 S N -0.841 114.698 115.700 -0.269 0.000 2.547 137 S HA -0.056 4.414 4.470 0.001 0.000 0.235 137 S C 1.628 176.151 174.600 -0.127 0.000 0.980 137 S CA 0.715 58.782 58.200 -0.222 0.000 0.941 137 S CB -0.572 62.491 63.200 -0.228 0.000 0.763 137 S HN 0.401 nan 8.310 nan 0.000 0.532 138 G N 0.735 109.473 108.800 -0.104 0.000 3.383 138 G HA2 0.418 4.378 3.960 0.001 0.000 0.251 138 G HA3 0.418 4.378 3.960 0.001 0.000 0.251 138 G C -0.148 174.701 174.900 -0.085 0.000 1.203 138 G CA -0.448 44.608 45.100 -0.072 0.000 0.852 138 G HN 0.541 nan 8.290 nan 0.000 0.531 139 L N 1.378 122.544 121.223 -0.095 0.000 2.294 139 L HA 0.460 4.801 4.340 0.001 0.000 0.283 139 L C -2.349 174.495 176.870 -0.044 0.000 1.015 139 L CA -2.027 52.761 54.840 -0.087 0.000 0.831 139 L CB 2.256 44.258 42.059 -0.095 0.000 1.217 139 L HN -0.114 nan 8.230 nan 0.000 0.420 140 P HA 0.207 nan 4.420 nan 0.000 0.271 140 P C -2.168 175.210 177.300 0.130 0.000 1.216 140 P CA -1.035 62.090 63.100 0.041 0.000 0.771 140 P CB 0.492 32.222 31.700 0.051 0.000 0.864 141 P HA -0.228 nan 4.420 nan 0.000 0.217 141 P C 1.407 178.773 177.300 0.111 0.000 1.148 141 P CA 1.558 64.712 63.100 0.090 0.000 0.828 141 P CB -0.112 31.620 31.700 0.053 0.000 0.783 142 S N -1.850 113.937 115.700 0.146 0.000 2.368 142 S HA -0.174 4.296 4.470 0.001 0.000 0.225 142 S C 0.801 175.441 174.600 0.067 0.000 1.030 142 S CA 0.844 59.098 58.200 0.091 0.000 0.999 142 S CB -1.696 61.543 63.200 0.065 0.000 0.844 142 S HN 0.248 nan 8.310 nan 0.000 0.459 143 H N 2.253 121.365 119.070 0.070 0.000 3.232 143 H HA 0.325 4.881 4.556 0.001 0.000 0.254 143 H C 1.055 176.408 175.328 0.042 0.000 1.213 143 H CA 0.025 56.131 56.048 0.095 0.000 1.503 143 H CB 0.175 30.017 29.762 0.134 0.000 1.563 143 H HN 0.343 nan 8.280 nan 0.000 0.490 144 Q N 1.843 121.626 119.800 -0.028 0.000 2.392 144 Q HA 0.005 4.345 4.340 0.001 0.000 0.219 144 Q C -0.123 175.350 176.000 -0.878 0.000 0.895 144 Q CA 0.230 55.792 55.803 -0.402 0.000 0.929 144 Q CB 0.458 29.020 28.738 -0.294 0.000 1.077 144 Q HN 0.603 nan 8.270 nan 0.000 0.532 145 W N 1.162 122.189 121.300 -0.456 0.000 2.322 145 W HA 0.306 4.966 4.660 0.001 0.000 0.307 145 W C -0.154 176.217 176.519 -0.247 0.000 1.220 145 W CA -0.263 56.865 57.345 -0.361 0.000 1.210 145 W CB 0.197 29.574 29.460 -0.138 0.000 1.223 145 W HN -0.053 nan 8.180 nan 0.000 0.511 146 Y N 1.166 121.542 120.300 0.125 0.000 2.621 146 Y HA 0.756 5.306 4.550 0.001 0.000 0.334 146 Y C 0.395 176.312 175.900 0.029 0.000 1.074 146 Y CA -1.356 56.770 58.100 0.043 0.000 1.149 146 Y CB 2.407 40.846 38.460 -0.035 0.000 1.302 146 Y HN -0.004 nan 8.280 nan 0.000 0.501 147 T N 1.404 116.050 114.554 0.152 0.000 3.483 147 T HA 0.331 4.681 4.350 0.001 0.000 0.329 147 T C -1.530 173.141 174.700 -0.048 0.000 1.014 147 T CA -0.601 61.514 62.100 0.025 0.000 1.056 147 T CB 1.204 70.064 68.868 -0.013 0.000 1.090 147 T HN 0.303 nan 8.240 nan 0.000 0.460 148 V N 5.263 125.152 119.914 -0.042 0.000 2.417 148 V HA 0.629 4.749 4.120 0.001 0.000 0.291 148 V C -0.444 175.651 176.094 0.001 0.000 1.024 148 V CA -0.663 61.608 62.300 -0.048 0.000 0.861 148 V CB 1.482 33.310 31.823 0.009 0.000 0.985 148 V HN 0.695 nan 8.190 nan 0.000 0.436 149 L N 4.746 125.971 121.223 0.003 0.000 2.341 149 L HA 0.729 5.069 4.340 0.001 0.000 0.267 149 L C -0.969 175.931 176.870 0.049 0.000 1.009 149 L CA -0.741 54.116 54.840 0.030 0.000 0.819 149 L CB 2.424 44.469 42.059 -0.023 0.000 1.323 149 L HN 0.678 nan 8.230 nan 0.000 0.425 150 D N 2.633 123.062 120.400 0.049 0.000 2.549 150 D HA 0.341 4.982 4.640 0.001 0.000 0.251 150 D C -0.695 175.605 176.300 -0.000 0.000 1.153 150 D CA -0.482 53.530 54.000 0.020 0.000 0.861 150 D CB 1.808 42.613 40.800 0.009 0.000 1.207 150 D HN 0.294 nan 8.370 nan 0.000 0.543 151 L N 1.077 122.278 121.223 -0.038 0.000 2.416 151 L HA 0.186 4.527 4.340 0.001 0.000 0.272 151 L C 0.706 177.521 176.870 -0.091 0.000 1.161 151 L CA -0.314 54.504 54.840 -0.037 0.000 0.845 151 L CB 0.386 42.429 42.059 -0.027 0.000 1.119 151 L HN 0.236 nan 8.230 nan 0.000 0.464 152 K N 2.622 123.003 120.400 -0.032 0.000 2.201 152 K HA 0.103 4.423 4.320 0.001 0.000 0.278 152 K C -0.168 176.373 176.600 -0.097 0.000 1.027 152 K CA -0.194 56.057 56.287 -0.061 0.000 0.909 152 K CB 0.555 33.066 32.500 0.017 0.000 1.062 152 K HN 0.503 nan 8.250 nan 0.000 0.465 153 D N 3.165 123.440 120.400 -0.209 0.000 2.686 153 D HA -0.253 4.388 4.640 0.001 0.000 0.235 153 D C 0.620 176.766 176.300 -0.257 0.000 1.160 153 D CA 0.958 54.786 54.000 -0.286 0.000 0.645 153 D CB -1.006 39.772 40.800 -0.037 0.000 1.039 153 D HN 0.651 nan 8.370 nan 0.000 0.423 154 A N 0.040 122.597 122.820 -0.439 0.000 1.869 154 A HA -0.249 4.071 4.320 0.001 0.000 0.218 154 A C 1.914 179.382 177.584 -0.194 0.000 1.203 154 A CA 1.569 53.298 52.037 -0.512 0.000 0.638 154 A CB -0.552 17.650 19.000 -1.330 0.000 0.831 154 A HN 0.291 nan 8.150 nan 0.000 0.450 155 F N -0.772 118.924 119.950 -0.424 0.000 2.091 155 F HA -0.145 4.382 4.527 0.000 0.000 0.299 155 F C 2.087 177.966 175.800 0.132 0.000 1.103 155 F CA 0.460 58.391 58.000 -0.116 0.000 1.228 155 F CB -1.659 37.189 39.000 -0.253 0.000 0.984 155 F HN 0.220 nan 8.300 nan 0.000 0.477 156 F N -0.503 119.538 119.950 0.153 0.000 2.449 156 F HA -0.160 4.367 4.527 0.001 0.000 0.299 156 F C 2.428 178.304 175.800 0.126 0.000 1.092 156 F CA -0.075 57.997 58.000 0.120 0.000 1.446 156 F CB -1.849 37.201 39.000 0.084 0.000 1.084 156 F HN 0.036 nan 8.300 nan 0.000 0.567 157 C N -0.399 119.106 119.300 0.342 0.000 2.468 157 C HA 0.068 4.529 4.460 0.001 0.000 0.277 157 C C 1.481 176.581 174.990 0.184 0.000 1.400 157 C CA -0.258 58.891 59.018 0.220 0.000 1.770 157 C CB -1.105 26.770 27.740 0.226 0.000 1.905 157 C HN 0.039 nan 8.230 nan 0.000 0.519 158 L N 1.974 123.366 121.223 0.282 0.000 2.281 158 L HA 0.288 4.628 4.340 0.001 0.000 0.285 158 L C 0.361 177.326 176.870 0.158 0.000 1.074 158 L CA -0.023 54.941 54.840 0.207 0.000 0.817 158 L CB 0.447 42.659 42.059 0.254 0.000 1.168 158 L HN 0.300 nan 8.230 nan 0.000 0.434 159 R N 3.230 123.793 120.500 0.105 0.000 2.615 159 R HA 0.511 4.851 4.340 0.001 0.000 0.270 159 R C -0.697 175.660 176.300 0.094 0.000 1.081 159 R CA -0.519 55.633 56.100 0.088 0.000 1.154 159 R CB 0.845 31.178 30.300 0.055 0.000 1.063 159 R HN 0.493 nan 8.270 nan 0.000 0.519 160 L N 1.505 122.783 121.223 0.091 0.000 2.322 160 L HA 0.275 4.616 4.340 0.001 0.000 0.281 160 L C -0.081 176.853 176.870 0.107 0.000 1.014 160 L CA -0.893 54.013 54.840 0.109 0.000 0.815 160 L CB 1.539 43.670 42.059 0.120 0.000 1.247 160 L HN 0.630 nan 8.230 nan 0.000 0.421 161 H N 5.088 124.185 119.070 0.045 0.000 2.897 161 H HA 0.029 4.585 4.556 0.001 0.000 0.347 161 H C -1.818 173.528 175.328 0.029 0.000 1.068 161 H CA -0.461 55.607 56.048 0.032 0.000 1.426 161 H CB 1.143 30.921 29.762 0.025 0.000 1.410 161 H HN 0.304 nan 8.280 nan 0.000 0.597 162 P HA -0.150 nan 4.420 nan 0.000 0.218 162 P C 0.969 178.294 177.300 0.041 0.000 1.146 162 P CA 1.713 64.740 63.100 -0.123 0.000 0.813 162 P CB 0.280 31.853 31.700 -0.213 0.000 0.778 163 T N -2.070 112.643 114.554 0.265 0.000 2.951 163 T HA -0.026 4.325 4.350 0.001 0.000 0.268 163 T C 1.710 176.472 174.700 0.103 0.000 1.073 163 T CA 1.312 63.550 62.100 0.231 0.000 1.134 163 T CB -0.428 68.614 68.868 0.289 0.000 0.884 163 T HN 0.104 nan 8.240 nan 0.000 0.479 164 S N 0.820 116.584 115.700 0.107 0.000 2.503 164 S HA 0.088 4.558 4.470 0.001 0.000 0.215 164 S C 1.978 176.564 174.600 -0.023 0.000 1.003 164 S CA -0.095 58.099 58.200 -0.010 0.000 0.910 164 S CB 0.038 63.261 63.200 0.038 0.000 0.790 164 S HN 0.480 nan 8.310 nan 0.000 0.514 165 Q N 1.271 121.106 119.800 0.058 0.000 2.061 165 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 165 Q C -0.805 175.225 176.000 0.050 0.000 0.984 165 Q CA 1.661 57.528 55.803 0.107 0.000 0.846 165 Q CB -1.276 27.509 28.738 0.077 0.000 0.902 165 Q HN 0.395 nan 8.270 nan 0.000 0.421 166 P HA -0.198 nan 4.420 nan 0.000 0.217 166 P C 1.194 178.390 177.300 -0.174 0.000 1.148 166 P CA 0.898 63.988 63.100 -0.017 0.000 0.828 166 P CB -0.057 31.671 31.700 0.046 0.000 0.783 167 L N -1.466 119.408 121.223 -0.583 0.000 2.081 167 L HA -0.139 4.201 4.340 0.001 0.000 0.212 167 L C 1.372 177.696 176.870 -0.909 0.000 1.080 167 L CA 1.934 55.994 54.840 -1.300 0.000 0.754 167 L CB -1.195 39.907 42.059 -1.595 0.000 0.893 167 L HN -0.099 nan 8.230 nan 0.000 0.433 168 F N -0.113 119.776 119.950 -0.102 0.000 2.639 168 F HA 0.481 5.008 4.527 0.000 0.000 0.300 168 F C 1.273 177.279 175.800 0.343 0.000 1.109 168 F CA -0.244 57.839 58.000 0.137 0.000 1.335 168 F CB -1.191 37.940 39.000 0.218 0.000 1.014 168 F HN 0.027 nan 8.300 nan 0.000 0.537 169 A N 1.145 124.160 122.820 0.325 0.000 2.466 169 A HA 0.458 4.778 4.320 0.001 0.000 0.238 169 A C -0.385 177.425 177.584 0.378 0.000 1.074 169 A CA 0.191 52.381 52.037 0.255 0.000 0.774 169 A CB -0.179 18.893 19.000 0.119 0.000 1.015 169 A HN 0.370 nan 8.150 nan 0.000 0.498 170 F N -1.327 118.692 119.950 0.115 0.000 2.645 170 F HA 0.671 5.198 4.527 0.001 0.000 0.310 170 F C -0.618 175.242 175.800 0.100 0.000 1.102 170 F CA -1.120 56.951 58.000 0.118 0.000 0.952 170 F CB 1.220 40.313 39.000 0.154 0.000 1.326 170 F HN 0.650 nan 8.300 nan 0.000 0.456 171 E N 2.147 122.461 120.200 0.191 0.000 2.283 171 E HA 0.149 4.500 4.350 0.001 0.000 0.278 171 E C -1.789 174.963 176.600 0.254 0.000 1.027 171 E CA -0.638 55.819 56.400 0.095 0.000 0.843 171 E CB 1.130 30.872 29.700 0.071 0.000 1.062 171 E HN 0.763 nan 8.360 nan 0.000 0.401 172 W N 7.164 128.416 121.300 -0.080 0.000 2.604 172 W HA 0.278 4.938 4.660 0.000 0.000 0.302 172 W C -1.429 175.069 176.519 -0.034 0.000 1.013 172 W CA -0.649 56.685 57.345 -0.018 0.000 1.338 172 W CB 0.839 30.269 29.460 -0.050 0.000 1.233 172 W HN 0.498 nan 8.180 nan 0.000 0.390 173 R N 3.443 123.628 120.500 -0.524 0.000 2.393 173 R HA 0.229 4.570 4.340 0.001 0.000 0.310 173 R C -0.582 175.315 176.300 -0.671 0.000 0.968 173 R CA -0.582 55.248 56.100 -0.450 0.000 0.867 173 R CB 1.786 31.938 30.300 -0.247 0.000 1.124 173 R HN 0.392 nan 8.270 nan 0.000 0.450 174 D N 3.883 124.008 120.400 -0.459 0.000 2.392 174 D HA 0.250 4.890 4.640 0.001 0.000 0.228 174 D C -1.767 174.416 176.300 -0.195 0.000 1.074 174 D CA -2.037 51.754 54.000 -0.349 0.000 0.838 174 D CB 1.898 42.601 40.800 -0.162 0.000 1.067 174 D HN 0.048 nan 8.370 nan 0.000 0.511 175 P HA -0.087 nan 4.420 nan 0.000 0.224 175 P C -0.632 176.625 177.300 -0.072 0.000 1.142 175 P CA 0.958 63.992 63.100 -0.111 0.000 0.778 175 P CB 0.322 31.962 31.700 -0.099 0.000 0.764 176 E N -0.167 119.995 120.200 -0.063 0.000 2.546 176 E HA 0.302 4.653 4.350 0.001 0.000 0.227 176 E C -0.205 176.380 176.600 -0.026 0.000 1.009 176 E CA -0.491 55.889 56.400 -0.033 0.000 0.813 176 E CB -0.110 29.581 29.700 -0.016 0.000 1.269 176 E HN -0.148 nan 8.360 nan 0.000 0.432 177 M N 1.320 120.902 119.600 -0.030 0.000 3.691 177 M HA -0.124 4.356 4.480 0.001 0.000 0.163 177 M C -0.719 175.566 176.300 -0.025 0.000 1.457 177 M CA 0.468 55.755 55.300 -0.022 0.000 0.984 177 M CB -1.191 31.405 32.600 -0.007 0.000 1.313 177 M HN 0.539 nan 8.290 nan 0.000 0.471 178 G N 4.514 113.283 108.800 -0.052 0.000 2.353 178 G HA2 0.489 4.450 3.960 0.001 0.000 0.284 178 G HA3 0.489 4.450 3.960 0.001 0.000 0.284 178 G C 0.236 175.117 174.900 -0.032 0.000 1.172 178 G CA -0.608 44.448 45.100 -0.073 0.000 0.854 178 G HN 0.851 nan 8.290 nan 0.000 0.485 179 I N 2.937 123.518 120.570 0.017 0.000 2.775 179 I HA -0.057 4.113 4.170 0.001 0.000 0.290 179 I C 1.885 178.004 176.117 0.004 0.000 1.203 179 I CA 0.594 61.914 61.300 0.034 0.000 1.433 179 I CB 0.574 38.629 38.000 0.092 0.000 1.354 179 I HN 0.921 nan 8.210 nan 0.000 0.579 180 S N 5.470 121.163 115.700 -0.011 0.000 1.749 180 S HA -0.315 4.156 4.470 0.001 0.000 0.537 180 S C 1.123 175.704 174.600 -0.032 0.000 0.914 180 S CA 1.526 59.712 58.200 -0.023 0.000 3.383 180 S CB -1.440 61.744 63.200 -0.026 0.000 2.354 180 S HN 1.035 nan 8.310 nan 0.000 0.592 181 G N 0.170 108.949 108.800 -0.035 0.000 2.652 181 G HA2 0.398 4.358 3.960 0.001 0.000 0.187 181 G HA3 0.398 4.358 3.960 0.001 0.000 0.187 181 G C -0.173 174.693 174.900 -0.056 0.000 1.219 181 G CA -0.005 45.071 45.100 -0.041 0.000 0.667 181 G HN 0.660 nan 8.290 nan 0.000 0.781 182 Q N 0.038 119.786 119.800 -0.087 0.000 2.205 182 Q HA 0.760 5.100 4.340 0.001 0.000 0.249 182 Q C -1.082 174.753 176.000 -0.274 0.000 0.948 182 Q CA -0.198 55.501 55.803 -0.173 0.000 0.895 182 Q CB 2.308 30.976 28.738 -0.116 0.000 1.249 182 Q HN 0.238 nan 8.270 nan 0.000 0.458 183 L N -0.050 120.844 121.223 -0.548 0.000 2.393 183 L HA 0.705 5.045 4.340 0.001 0.000 0.260 183 L C -0.467 176.015 176.870 -0.646 0.000 1.002 183 L CA -0.655 53.814 54.840 -0.618 0.000 0.818 183 L CB 2.623 44.191 42.059 -0.819 0.000 1.369 183 L HN 0.585 nan 8.230 nan 0.000 0.412 184 T N -0.752 113.574 114.554 -0.380 0.000 2.816 184 T HA 0.549 4.899 4.350 0.001 0.000 0.299 184 T C -1.947 172.614 174.700 -0.232 0.000 1.230 184 T CA -0.404 61.595 62.100 -0.169 0.000 1.007 184 T CB 0.998 69.887 68.868 0.036 0.000 1.289 184 T HN 0.367 nan 8.240 nan 0.000 0.508 185 W N 1.446 122.830 121.300 0.140 0.000 2.316 185 W HA 0.423 5.084 4.660 0.001 0.000 0.321 185 W C 1.594 178.118 176.519 0.008 0.000 1.203 185 W CA -0.292 57.077 57.345 0.040 0.000 1.214 185 W CB 0.595 30.052 29.460 -0.004 0.000 1.169 185 W HN 0.759 nan 8.180 nan 0.000 0.561 186 T N -1.324 113.330 114.554 0.167 0.000 3.054 186 T HA 0.321 4.671 4.350 0.001 0.000 0.255 186 T C 0.523 175.289 174.700 0.109 0.000 1.035 186 T CA -0.260 61.896 62.100 0.094 0.000 0.941 186 T CB 0.044 68.925 68.868 0.021 0.000 1.026 186 T HN 0.191 nan 8.240 nan 0.000 0.533 187 R N 0.302 120.899 120.500 0.162 0.000 2.912 187 R HA 0.552 4.892 4.340 0.001 0.000 0.262 187 R C -0.977 175.402 176.300 0.132 0.000 1.057 187 R CA -1.452 54.746 56.100 0.164 0.000 0.981 187 R CB 0.706 31.124 30.300 0.198 0.000 1.201 187 R HN 0.192 nan 8.270 nan 0.000 0.484 188 L N 4.828 126.129 121.223 0.130 0.000 2.559 188 L HA 0.157 4.497 4.340 0.001 0.000 0.274 188 L C -2.064 174.771 176.870 -0.059 0.000 1.205 188 L CA -0.566 54.268 54.840 -0.010 0.000 0.907 188 L CB 0.095 42.186 42.059 0.053 0.000 1.153 188 L HN 0.393 nan 8.230 nan 0.000 0.490 189 P HA 0.196 nan 4.420 nan 0.000 0.283 189 P C -1.353 175.749 177.300 -0.329 0.000 1.271 189 P CA -0.767 61.983 63.100 -0.584 0.000 0.841 189 P CB 1.003 31.958 31.700 -1.242 0.000 1.122 190 Q N -0.271 119.331 119.800 -0.330 0.000 2.354 190 Q HA 0.354 4.695 4.340 0.001 0.000 0.244 190 Q C 1.362 177.279 176.000 -0.138 0.000 0.969 190 Q CA 0.672 56.400 55.803 -0.126 0.000 0.885 190 Q CB 0.328 28.947 28.738 -0.197 0.000 1.241 190 Q HN 0.935 nan 8.270 nan 0.000 0.461 191 G N 1.551 110.331 108.800 -0.034 0.000 2.253 191 G HA2 -0.310 3.650 3.960 0.001 0.000 0.251 191 G HA3 -0.310 3.650 3.960 0.001 0.000 0.251 191 G C -0.196 174.748 174.900 0.073 0.000 0.998 191 G CA 0.137 45.240 45.100 0.004 0.000 0.621 191 G HN 0.521 nan 8.290 nan 0.000 0.524 192 F N 3.709 123.569 119.950 -0.150 0.000 2.471 192 F HA 0.479 5.006 4.527 0.001 0.000 0.365 192 F C 1.876 177.612 175.800 -0.106 0.000 1.095 192 F CA -0.733 57.203 58.000 -0.106 0.000 1.174 192 F CB 0.800 39.647 39.000 -0.255 0.000 1.105 192 F HN 0.333 nan 8.300 nan 0.000 0.535 193 K N 2.901 123.096 120.400 -0.342 0.000 2.127 193 K HA -0.269 4.052 4.320 0.001 0.000 0.208 193 K C 0.659 176.874 176.600 -0.641 0.000 1.047 193 K CA 2.215 58.255 56.287 -0.411 0.000 0.927 193 K CB -0.288 32.066 32.500 -0.244 0.000 0.716 193 K HN 0.493 nan 8.250 nan 0.000 0.450 194 N N 0.308 118.258 118.700 -1.250 0.000 2.336 194 N HA 0.057 4.797 4.740 0.001 0.000 0.189 194 N C 1.055 176.192 175.510 -0.622 0.000 1.113 194 N CA 0.485 53.025 53.050 -0.850 0.000 0.858 194 N CB 0.384 38.424 38.487 -0.745 0.000 0.970 194 N HN 0.221 nan 8.380 nan 0.000 0.471 195 S N 1.677 116.965 115.700 -0.686 0.000 2.359 195 S HA -0.093 4.377 4.470 0.001 0.000 0.223 195 S C -0.629 173.518 174.600 -0.755 0.000 1.039 195 S CA 1.295 59.061 58.200 -0.723 0.000 1.042 195 S CB -1.032 61.501 63.200 -1.112 0.000 0.915 195 S HN 0.303 nan 8.310 nan 0.000 0.439 196 P HA -0.092 nan 4.420 nan 0.000 0.214 196 P C 1.540 178.786 177.300 -0.090 0.000 1.163 196 P CA 1.517 64.519 63.100 -0.162 0.000 0.889 196 P CB -0.303 31.343 31.700 -0.090 0.000 0.790 197 T N -0.321 114.145 114.554 -0.147 0.000 2.708 197 T HA -0.105 4.245 4.350 0.001 0.000 0.266 197 T C 1.779 176.445 174.700 -0.056 0.000 1.037 197 T CA 1.143 63.187 62.100 -0.094 0.000 1.146 197 T CB -1.017 67.782 68.868 -0.116 0.000 0.865 197 T HN 0.040 nan 8.240 nan 0.000 0.435 198 L N -0.212 120.958 121.223 -0.088 0.000 2.083 198 L HA -0.046 4.295 4.340 0.001 0.000 0.209 198 L C 2.265 179.130 176.870 -0.008 0.000 1.083 198 L CA 1.268 56.085 54.840 -0.037 0.000 0.752 198 L CB -0.533 41.514 42.059 -0.021 0.000 0.899 198 L HN 0.205 nan 8.230 nan 0.000 0.433 199 F N 1.163 121.057 119.950 -0.093 0.000 2.113 199 F HA -0.236 4.292 4.527 0.000 0.000 0.297 199 F C 2.205 178.012 175.800 0.013 0.000 1.103 199 F CA 1.918 59.927 58.000 0.016 0.000 1.248 199 F CB -0.183 38.901 39.000 0.140 0.000 0.999 199 F HN 0.086 nan 8.300 nan 0.000 0.475 200 D N -0.039 120.407 120.400 0.077 0.000 2.116 200 D HA -0.219 4.421 4.640 0.001 0.000 0.193 200 D C 2.051 178.338 176.300 -0.020 0.000 0.998 200 D CA 1.960 55.964 54.000 0.006 0.000 0.836 200 D CB -0.102 40.731 40.800 0.056 0.000 0.951 200 D HN 0.491 nan 8.370 nan 0.000 0.449 201 E N -0.173 120.031 120.200 0.007 0.000 2.047 201 E HA -0.147 4.204 4.350 0.001 0.000 0.191 201 E C 2.192 178.777 176.600 -0.025 0.000 0.987 201 E CA 0.902 57.324 56.400 0.036 0.000 0.799 201 E CB -0.194 29.514 29.700 0.013 0.000 0.752 201 E HN 0.346 nan 8.360 nan 0.000 0.449 202 A N 1.337 124.087 122.820 -0.117 0.000 1.908 202 A HA -0.189 4.132 4.320 0.001 0.000 0.218 202 A C 2.181 179.657 177.584 -0.181 0.000 1.181 202 A CA 1.176 53.137 52.037 -0.127 0.000 0.627 202 A CB -0.563 18.350 19.000 -0.145 0.000 0.818 202 A HN 0.213 nan 8.150 nan 0.000 0.445 203 L N -1.058 119.915 121.223 -0.418 0.000 2.093 203 L HA -0.133 4.208 4.340 0.001 0.000 0.208 203 L C 2.301 179.004 176.870 -0.277 0.000 1.085 203 L CA 1.950 56.497 54.840 -0.489 0.000 0.755 203 L CB -0.768 40.833 42.059 -0.763 0.000 0.904 203 L HN 0.502 nan 8.230 nan 0.000 0.435 204 H N -0.124 118.846 119.070 -0.167 0.000 2.387 204 H HA -0.055 4.501 4.556 0.001 0.000 0.299 204 H C 2.344 177.642 175.328 -0.050 0.000 1.090 204 H CA 1.563 57.561 56.048 -0.084 0.000 1.332 204 H CB 0.192 29.922 29.762 -0.054 0.000 1.386 204 H HN 0.377 nan 8.280 nan 0.000 0.516 205 R N 0.176 120.718 120.500 0.070 0.000 2.092 205 R HA -0.093 4.247 4.340 0.001 0.000 0.231 205 R C 1.651 177.977 176.300 0.044 0.000 1.119 205 R CA 1.263 57.393 56.100 0.049 0.000 0.970 205 R CB 0.083 30.401 30.300 0.030 0.000 0.864 205 R HN 0.290 nan 8.270 nan 0.000 0.440 206 D N 0.483 120.898 120.400 0.024 0.000 2.234 206 D HA -0.035 4.606 4.640 0.001 0.000 0.205 206 D C 1.536 177.858 176.300 0.038 0.000 0.962 206 D CA 0.895 54.924 54.000 0.048 0.000 0.855 206 D CB 0.205 41.070 40.800 0.109 0.000 0.951 206 D HN 0.185 nan 8.370 nan 0.000 0.500 207 L N 0.339 121.561 121.223 -0.002 0.000 2.611 207 L HA 0.257 4.597 4.340 0.001 0.000 0.229 207 L C 2.084 179.045 176.870 0.153 0.000 1.137 207 L CA -0.194 54.666 54.840 0.035 0.000 0.901 207 L CB 0.027 42.028 42.059 -0.097 0.000 1.098 207 L HN -0.096 nan 8.230 nan 0.000 0.456 208 A N 0.765 123.658 122.820 0.122 0.000 1.858 208 A HA -0.266 4.054 4.320 0.001 0.000 0.216 208 A C 1.988 179.642 177.584 0.117 0.000 1.190 208 A CA 2.105 54.213 52.037 0.119 0.000 0.617 208 A CB -0.443 18.606 19.000 0.080 0.000 0.827 208 A HN 0.408 nan 8.150 nan 0.000 0.443 209 D N -1.181 119.284 120.400 0.109 0.000 2.123 209 D HA -0.211 4.430 4.640 0.001 0.000 0.196 209 D C 1.670 178.036 176.300 0.110 0.000 0.992 209 D CA 1.663 55.715 54.000 0.085 0.000 0.833 209 D CB -0.346 40.501 40.800 0.079 0.000 0.954 209 D HN 0.398 nan 8.370 nan 0.000 0.455 210 F N 1.087 121.061 119.950 0.040 0.000 2.126 210 F HA -0.105 4.422 4.527 0.000 0.000 0.299 210 F C 2.304 178.173 175.800 0.115 0.000 1.096 210 F CA 1.530 59.587 58.000 0.095 0.000 1.255 210 F CB -0.195 38.861 39.000 0.093 0.000 0.997 210 F HN -0.147 nan 8.300 nan 0.000 0.479 211 R N 0.367 120.983 120.500 0.194 0.000 2.096 211 R HA -0.133 4.207 4.340 0.001 0.000 0.235 211 R C 2.264 178.528 176.300 -0.061 0.000 1.127 211 R CA 1.989 58.131 56.100 0.070 0.000 0.968 211 R CB -0.508 29.884 30.300 0.153 0.000 0.861 211 R HN 0.402 nan 8.270 nan 0.000 0.440 212 I N 0.639 121.177 120.570 -0.053 0.000 2.546 212 I HA -0.207 3.963 4.170 0.001 0.000 0.255 212 I C 1.880 177.894 176.117 -0.171 0.000 1.163 212 I CA 0.892 62.144 61.300 -0.080 0.000 1.457 212 I CB -0.114 37.859 38.000 -0.044 0.000 1.092 212 I HN 0.140 nan 8.210 nan 0.000 0.434 213 Q N -0.146 119.476 119.800 -0.295 0.000 2.389 213 Q HA 0.028 4.369 4.340 0.001 0.000 0.204 213 Q C 0.252 175.767 176.000 -0.808 0.000 0.944 213 Q CA 0.980 56.472 55.803 -0.518 0.000 0.908 213 Q CB 0.073 28.452 28.738 -0.599 0.000 1.002 213 Q HN 0.588 nan 8.270 nan 0.000 0.493 214 H N -0.683 118.186 119.070 -0.335 0.000 2.380 214 H HA 0.239 4.796 4.556 0.001 0.000 0.231 214 H C -1.875 173.339 175.328 -0.189 0.000 1.415 214 H CA -1.706 54.156 56.048 -0.309 0.000 1.433 214 H CB 1.176 30.610 29.762 -0.547 0.000 1.544 214 H HN -0.006 nan 8.280 nan 0.000 0.503 215 P HA -0.083 nan 4.420 nan 0.000 0.223 215 P C 0.902 178.225 177.300 0.039 0.000 1.151 215 P CA 0.937 64.032 63.100 -0.010 0.000 0.787 215 P CB 0.507 32.195 31.700 -0.021 0.000 0.788 216 D N -1.212 119.222 120.400 0.057 0.000 2.363 216 D HA 0.049 4.690 4.640 0.001 0.000 0.220 216 D C 0.655 177.064 176.300 0.181 0.000 0.994 216 D CA 0.536 54.601 54.000 0.109 0.000 0.890 216 D CB -0.079 40.762 40.800 0.068 0.000 0.906 216 D HN 0.218 nan 8.370 nan 0.000 0.530 217 L N 0.706 122.006 121.223 0.128 0.000 2.344 217 L HA 0.361 4.701 4.340 0.001 0.000 0.272 217 L C -0.077 176.854 176.870 0.101 0.000 1.035 217 L CA -0.796 54.133 54.840 0.148 0.000 0.807 217 L CB 2.049 44.167 42.059 0.098 0.000 1.237 217 L HN -0.233 nan 8.230 nan 0.000 0.442 218 I N 3.704 124.320 120.570 0.077 0.000 2.355 218 I HA 0.308 4.478 4.170 0.001 0.000 0.288 218 I C -0.598 175.537 176.117 0.030 0.000 0.999 218 I CA -0.407 60.879 61.300 -0.023 0.000 1.163 218 I CB 1.666 39.551 38.000 -0.192 0.000 1.316 218 I HN 0.316 nan 8.210 nan 0.000 0.454 219 L N 8.364 129.619 121.223 0.054 0.000 2.319 219 L HA 0.567 4.908 4.340 0.001 0.000 0.281 219 L C -1.304 175.575 176.870 0.015 0.000 1.005 219 L CA -0.378 54.487 54.840 0.042 0.000 0.828 219 L CB 1.347 43.480 42.059 0.123 0.000 1.227 219 L HN 0.249 nan 8.230 nan 0.000 0.415 220 L N 4.867 126.067 121.223 -0.038 0.000 2.295 220 L HA 0.565 4.905 4.340 0.001 0.000 0.285 220 L C -0.207 176.708 176.870 0.075 0.000 1.035 220 L CA -0.029 54.829 54.840 0.030 0.000 0.806 220 L CB 1.598 43.667 42.059 0.016 0.000 1.214 220 L HN 0.619 nan 8.230 nan 0.000 0.426 221 Q N 2.934 122.803 119.800 0.115 0.000 2.325 221 Q HA 0.361 4.702 4.340 0.001 0.000 0.270 221 Q C -1.587 174.535 176.000 0.204 0.000 1.020 221 Q CA -0.547 55.299 55.803 0.071 0.000 0.785 221 Q CB 2.476 31.076 28.738 -0.230 0.000 1.259 221 Q HN 0.470 nan 8.270 nan 0.000 0.452 222 Y N 4.288 124.650 120.300 0.103 0.000 2.749 222 Y HA 0.247 4.798 4.550 0.001 0.000 0.343 222 Y C 0.352 176.289 175.900 0.061 0.000 1.015 222 Y CA -0.399 57.739 58.100 0.064 0.000 1.270 222 Y CB -0.094 38.356 38.460 -0.017 0.000 1.097 222 Y HN 0.670 nan 8.280 nan 0.000 0.571 223 V N 1.240 121.070 119.914 -0.140 0.000 0.684 223 V HA -0.533 3.587 4.120 0.001 0.000 0.092 223 V C 1.427 177.617 176.094 0.160 0.000 0.885 223 V CA 2.258 64.577 62.300 0.031 0.000 3.119 223 V CB -1.079 30.668 31.823 -0.126 0.000 0.252 223 V HN 0.778 nan 8.190 nan 0.000 0.198 224 D N 0.614 120.994 120.400 -0.033 0.000 2.360 224 D HA 0.087 4.728 4.640 0.001 0.000 0.210 224 D C 0.177 176.477 176.300 0.001 0.000 1.047 224 D CA 0.531 54.471 54.000 -0.100 0.000 0.854 224 D CB -0.276 40.300 40.800 -0.373 0.000 0.936 224 D HN 0.708 nan 8.370 nan 0.000 0.514 225 D N 1.225 121.680 120.400 0.092 0.000 2.313 225 D HA 0.282 4.923 4.640 0.001 0.000 0.239 225 D C 0.102 176.604 176.300 0.337 0.000 1.142 225 D CA -0.225 53.891 54.000 0.192 0.000 0.847 225 D CB 1.919 42.805 40.800 0.142 0.000 1.082 225 D HN 0.163 nan 8.370 nan 0.000 0.480 226 L N 2.125 123.483 121.223 0.225 0.000 2.334 226 L HA 0.542 4.882 4.340 0.001 0.000 0.276 226 L C -0.549 176.232 176.870 -0.148 0.000 1.014 226 L CA -1.161 53.717 54.840 0.063 0.000 0.815 226 L CB 1.795 43.817 42.059 -0.063 0.000 1.268 226 L HN 0.107 nan 8.230 nan 0.000 0.428 227 L N 3.837 124.830 121.223 -0.383 0.000 2.441 227 L HA 0.556 4.896 4.340 0.001 0.000 0.270 227 L C -1.530 175.170 176.870 -0.283 0.000 0.973 227 L CA -0.381 54.105 54.840 -0.590 0.000 0.842 227 L CB 1.735 43.005 42.059 -1.316 0.000 1.239 227 L HN 0.459 nan 8.230 nan 0.000 0.406 228 L N 5.264 126.399 121.223 -0.148 0.000 2.287 228 L HA 0.898 5.239 4.340 0.001 0.000 0.287 228 L C -0.431 176.494 176.870 0.090 0.000 1.022 228 L CA -0.093 54.739 54.840 -0.014 0.000 0.814 228 L CB 1.393 43.457 42.059 0.008 0.000 1.217 228 L HN 0.812 nan 8.230 nan 0.000 0.420 229 A N 4.524 127.430 122.820 0.144 0.000 2.291 229 A HA 0.903 5.223 4.320 0.001 0.000 0.311 229 A C -0.242 177.549 177.584 0.345 0.000 1.224 229 A CA 0.097 52.322 52.037 0.314 0.000 0.821 229 A CB 0.951 20.140 19.000 0.315 0.000 1.172 229 A HN 0.947 nan 8.150 nan 0.000 0.494 230 A N 1.472 124.484 122.820 0.320 0.000 3.444 230 A HA 0.832 5.152 4.320 0.001 0.000 0.189 230 A C 1.023 178.687 177.584 0.134 0.000 1.542 230 A CA 0.635 52.817 52.037 0.242 0.000 0.867 230 A CB 0.303 19.378 19.000 0.125 0.000 1.712 230 A HN 1.001 nan 8.150 nan 0.000 0.556 231 T N -1.512 113.033 114.554 -0.015 0.000 3.010 231 T HA 0.285 4.636 4.350 0.001 0.000 0.252 231 T C 0.193 174.910 174.700 0.028 0.000 0.963 231 T CA 1.058 63.118 62.100 -0.067 0.000 0.952 231 T CB -0.345 68.383 68.868 -0.234 0.000 1.182 231 T HN 1.329 nan 8.240 nan 0.000 0.495 232 S N 0.100 115.650 115.700 -0.249 0.000 2.549 232 S HA 0.463 4.934 4.470 0.001 0.000 0.280 232 S C 0.580 174.513 174.600 -1.111 0.000 1.109 232 S CA -0.523 57.259 58.200 -0.696 0.000 0.905 232 S CB 1.805 64.790 63.200 -0.359 0.000 1.081 232 S HN 0.300 nan 8.310 nan 0.000 0.477 233 E N 0.119 119.089 120.200 -2.049 0.000 2.253 233 E HA -0.239 4.111 4.350 0.001 0.000 0.202 233 E C 1.414 177.672 176.600 -0.570 0.000 1.014 233 E CA 1.428 56.899 56.400 -1.549 0.000 0.823 233 E CB -0.132 28.677 29.700 -1.485 0.000 0.736 233 E HN 0.650 nan 8.360 nan 0.000 0.478 234 L N 1.171 122.131 121.223 -0.439 0.000 2.049 234 L HA -0.117 4.224 4.340 0.001 0.000 0.203 234 L C 1.674 178.467 176.870 -0.128 0.000 1.074 234 L CA 1.993 56.708 54.840 -0.209 0.000 0.749 234 L CB -0.389 41.569 42.059 -0.168 0.000 0.907 234 L HN 0.041 nan 8.230 nan 0.000 0.439 235 D N -0.974 119.339 120.400 -0.144 0.000 2.182 235 D HA -0.234 4.407 4.640 0.001 0.000 0.201 235 D C 2.293 178.578 176.300 -0.024 0.000 0.986 235 D CA 1.479 55.439 54.000 -0.067 0.000 0.847 235 D CB -0.378 40.384 40.800 -0.063 0.000 0.942 235 D HN 0.503 nan 8.370 nan 0.000 0.467 236 C N 0.865 120.141 119.300 -0.041 0.000 2.462 236 C HA -0.090 4.370 4.460 0.001 0.000 0.278 236 C C 2.670 177.735 174.990 0.126 0.000 1.253 236 C CA 0.691 59.741 59.018 0.054 0.000 1.713 236 C CB -0.815 26.979 27.740 0.090 0.000 2.049 236 C HN 0.328 nan 8.230 nan 0.000 0.477 237 Q N -0.422 119.470 119.800 0.154 0.000 2.170 237 Q HA -0.222 4.118 4.340 0.001 0.000 0.203 237 Q C 2.197 178.358 176.000 0.269 0.000 0.976 237 Q CA 1.502 57.521 55.803 0.359 0.000 0.858 237 Q CB -0.191 28.697 28.738 0.249 0.000 0.907 237 Q HN 0.749 nan 8.270 nan 0.000 0.433 238 Q N -0.728 119.144 119.800 0.121 0.000 2.163 238 Q HA -0.038 4.302 4.340 0.001 0.000 0.198 238 Q C 2.098 178.124 176.000 0.044 0.000 0.954 238 Q CA 1.010 56.864 55.803 0.084 0.000 0.851 238 Q CB 0.058 28.820 28.738 0.040 0.000 0.928 238 Q HN 0.440 nan 8.270 nan 0.000 0.459 239 G N -0.083 108.719 108.800 0.004 0.000 2.408 239 G HA2 -0.176 3.784 3.960 0.001 0.000 0.215 239 G HA3 -0.176 3.784 3.960 0.001 0.000 0.215 239 G C 1.358 176.278 174.900 0.033 0.000 1.156 239 G CA 1.066 46.114 45.100 -0.086 0.000 0.793 239 G HN 0.220 nan 8.290 nan 0.000 0.535 240 T N 0.773 115.380 114.554 0.089 0.000 2.674 240 T HA -0.075 4.275 4.350 0.001 0.000 0.265 240 T C 2.485 177.212 174.700 0.045 0.000 1.039 240 T CA 1.070 63.203 62.100 0.055 0.000 1.150 240 T CB -0.151 68.745 68.868 0.046 0.000 0.864 240 T HN 0.207 nan 8.240 nan 0.000 0.427 241 R N 0.870 121.516 120.500 0.244 0.000 2.105 241 R HA -0.016 4.324 4.340 0.001 0.000 0.239 241 R C 2.729 178.940 176.300 -0.148 0.000 1.135 241 R CA 1.278 57.436 56.100 0.096 0.000 0.967 241 R CB -0.413 30.154 30.300 0.444 0.000 0.861 241 R HN 0.371 nan 8.270 nan 0.000 0.442 242 A N 0.985 123.816 122.820 0.018 0.000 1.873 242 A HA -0.131 4.189 4.320 0.001 0.000 0.215 242 A C 2.040 179.652 177.584 0.047 0.000 1.186 242 A CA 0.911 53.004 52.037 0.094 0.000 0.616 242 A CB -0.451 18.628 19.000 0.132 0.000 0.823 242 A HN 0.232 nan 8.150 nan 0.000 0.442 243 L N -0.108 121.097 121.223 -0.031 0.000 2.046 243 L HA -0.102 4.238 4.340 0.001 0.000 0.208 243 L C 2.270 178.907 176.870 -0.389 0.000 1.077 243 L CA 1.658 56.279 54.840 -0.365 0.000 0.747 243 L CB -0.589 41.199 42.059 -0.451 0.000 0.896 243 L HN 0.401 nan 8.230 nan 0.000 0.432 244 L N -1.020 119.922 121.223 -0.468 0.000 1.994 244 L HA -0.231 4.109 4.340 0.001 0.000 0.208 244 L C 2.671 179.220 176.870 -0.535 0.000 1.071 244 L CA 1.523 55.978 54.840 -0.642 0.000 0.745 244 L CB -0.647 40.812 42.059 -1.000 0.000 0.892 244 L HN 0.344 nan 8.230 nan 0.000 0.431 245 Q N -0.263 119.215 119.800 -0.536 0.000 2.135 245 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 245 Q C 2.057 178.017 176.000 -0.067 0.000 0.981 245 Q CA 2.411 58.111 55.803 -0.171 0.000 0.856 245 Q CB -0.371 28.376 28.738 0.015 0.000 0.902 245 Q HN 0.369 nan 8.270 nan 0.000 0.425 246 T N 0.452 114.961 114.554 -0.076 0.000 2.770 246 T HA -0.033 4.317 4.350 0.001 0.000 0.263 246 T C 1.715 176.393 174.700 -0.036 0.000 1.039 246 T CA 1.150 63.240 62.100 -0.016 0.000 1.142 246 T CB -0.230 68.645 68.868 0.011 0.000 0.868 246 T HN 0.210 nan 8.240 nan 0.000 0.435 247 L N 0.635 121.787 121.223 -0.119 0.000 2.012 247 L HA -0.054 4.286 4.340 0.001 0.000 0.210 247 L C 3.005 179.899 176.870 0.039 0.000 1.073 247 L CA 1.534 56.353 54.840 -0.035 0.000 0.748 247 L CB -0.988 40.978 42.059 -0.155 0.000 0.891 247 L HN 0.369 nan 8.230 nan 0.000 0.431 248 G N -0.659 108.105 108.800 -0.060 0.000 2.422 248 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 248 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 248 G C 1.449 176.353 174.900 0.007 0.000 1.146 248 G CA 0.593 45.674 45.100 -0.031 0.000 0.769 248 G HN 0.293 nan 8.290 nan 0.000 0.547 249 N N 0.332 119.042 118.700 0.016 0.000 2.244 249 N HA 0.008 4.748 4.740 0.001 0.000 0.183 249 N C 2.203 177.725 175.510 0.020 0.000 1.016 249 N CA 0.641 53.708 53.050 0.028 0.000 0.866 249 N CB -0.113 38.399 38.487 0.041 0.000 0.980 249 N HN 0.312 nan 8.380 nan 0.000 0.430 250 L N -0.925 120.321 121.223 0.038 0.000 2.492 250 L HA 0.113 4.454 4.340 0.001 0.000 0.223 250 L C 1.419 178.201 176.870 -0.145 0.000 1.132 250 L CA 0.678 55.528 54.840 0.017 0.000 0.850 250 L CB -0.015 42.147 42.059 0.172 0.000 0.966 250 L HN 0.278 nan 8.230 nan 0.000 0.454 251 G N -1.882 106.842 108.800 -0.126 0.000 2.184 251 G HA2 -0.244 3.717 3.960 0.001 0.000 0.206 251 G HA3 -0.244 3.717 3.960 0.001 0.000 0.206 251 G C -0.052 174.703 174.900 -0.241 0.000 0.995 251 G CA -0.604 44.376 45.100 -0.199 0.000 0.651 251 G HN 0.159 nan 8.290 nan 0.000 0.511 252 Y N 0.599 120.912 120.300 0.021 0.000 2.334 252 Y HA 0.829 5.380 4.550 0.001 0.000 0.325 252 Y C 1.040 176.941 175.900 0.002 0.000 1.308 252 Y CA -0.564 57.559 58.100 0.039 0.000 1.389 252 Y CB 0.723 39.208 38.460 0.041 0.000 1.328 252 Y HN -0.014 nan 8.280 nan 0.000 0.532 253 R N 0.787 121.398 120.500 0.185 0.000 2.574 253 R HA 0.699 5.039 4.340 0.001 0.000 0.288 253 R C -1.195 175.163 176.300 0.096 0.000 1.004 253 R CA -1.139 55.023 56.100 0.102 0.000 0.895 253 R CB 1.760 32.127 30.300 0.112 0.000 1.191 253 R HN 0.765 nan 8.270 nan 0.000 0.444 254 A N 1.200 124.067 122.820 0.077 0.000 2.306 254 A HA 0.472 4.793 4.320 0.001 0.000 0.330 254 A C -0.054 177.754 177.584 0.374 0.000 1.146 254 A CA -0.456 51.673 52.037 0.152 0.000 0.827 254 A CB 1.282 20.296 19.000 0.023 0.000 1.178 254 A HN 0.545 nan 8.150 nan 0.000 0.490 255 S N 1.158 117.022 115.700 0.273 0.000 2.422 255 S HA 0.382 4.852 4.470 0.001 0.000 0.283 255 S C 1.224 175.937 174.600 0.188 0.000 1.163 255 S CA -0.063 58.258 58.200 0.201 0.000 1.054 255 S CB 0.223 63.472 63.200 0.082 0.000 0.967 255 S HN 1.287 nan 8.310 nan 0.000 0.499 256 A N 5.687 128.531 122.820 0.040 0.000 1.969 256 A HA -0.056 4.264 4.320 0.001 0.000 0.218 256 A C 2.096 179.497 177.584 -0.306 0.000 1.169 256 A CA 1.555 53.265 52.037 -0.546 0.000 0.635 256 A CB -0.461 18.064 19.000 -0.792 0.000 0.810 256 A HN 0.873 nan 8.150 nan 0.000 0.445 257 K N 0.304 120.620 120.400 -0.141 0.000 2.002 257 K HA -0.142 4.178 4.320 0.001 0.000 0.209 257 K C 1.349 177.907 176.600 -0.070 0.000 1.048 257 K CA 1.686 57.915 56.287 -0.096 0.000 0.930 257 K CB -0.158 32.311 32.500 -0.052 0.000 0.714 257 K HN 0.427 nan 8.250 nan 0.000 0.438 258 K N 0.401 120.780 120.400 -0.037 0.000 2.444 258 K HA 0.157 4.478 4.320 0.001 0.000 0.193 258 K C 0.117 176.711 176.600 -0.010 0.000 1.024 258 K CA 0.028 56.304 56.287 -0.019 0.000 1.077 258 K CB 0.606 33.104 32.500 -0.004 0.000 0.833 258 K HN 0.125 nan 8.250 nan 0.000 0.517 259 A N 2.169 124.974 122.820 -0.025 0.000 2.520 259 A HA -0.008 4.312 4.320 0.001 0.000 0.245 259 A C -0.238 177.320 177.584 -0.044 0.000 1.072 259 A CA 0.170 52.201 52.037 -0.009 0.000 0.761 259 A CB 0.065 19.050 19.000 -0.026 0.000 1.004 259 A HN 0.294 nan 8.150 nan 0.000 0.499 260 Q N 2.479 122.263 119.800 -0.026 0.000 2.571 260 Q HA 0.404 4.744 4.340 0.001 0.000 0.243 260 Q C -0.964 175.003 176.000 -0.055 0.000 1.055 260 Q CA 0.031 55.816 55.803 -0.029 0.000 0.815 260 Q CB 1.113 29.854 28.738 0.005 0.000 1.151 260 Q HN 0.750 nan 8.270 nan 0.000 0.519 261 I N 0.426 120.919 120.570 -0.128 0.000 2.472 261 I HA 0.112 4.282 4.170 0.001 0.000 0.290 261 I C 0.464 176.538 176.117 -0.073 0.000 1.016 261 I CA -0.767 60.397 61.300 -0.226 0.000 1.348 261 I CB 1.317 38.942 38.000 -0.624 0.000 1.417 261 I HN 0.664 nan 8.210 nan 0.000 0.521 262 C N 4.963 124.265 119.300 0.003 0.000 2.585 262 C HA -0.169 4.292 4.460 0.001 0.000 0.212 262 C C 0.489 175.646 174.990 0.279 0.000 1.336 262 C CA 0.279 59.429 59.018 0.220 0.000 2.523 262 C CB -2.656 25.249 27.740 0.276 0.000 1.578 262 C HN 0.641 nan 8.230 nan 0.000 0.353 263 Q N 0.283 120.176 119.800 0.155 0.000 2.495 263 Q HA 0.456 4.797 4.340 0.001 0.000 0.283 263 Q C 0.471 176.336 176.000 -0.225 0.000 1.097 263 Q CA -0.678 55.124 55.803 -0.002 0.000 0.836 263 Q CB 1.234 29.980 28.738 0.014 0.000 1.426 263 Q HN 0.544 nan 8.270 nan 0.000 0.459 264 K N 0.199 120.368 120.400 -0.385 0.000 2.413 264 K HA 0.194 4.514 4.320 0.001 0.000 0.204 264 K C -0.199 176.263 176.600 -0.230 0.000 1.041 264 K CA 0.120 56.065 56.287 -0.569 0.000 1.082 264 K CB 1.124 33.170 32.500 -0.757 0.000 0.871 264 K HN 0.429 nan 8.250 nan 0.000 0.535 265 Q N 1.714 121.486 119.800 -0.046 0.000 2.567 265 Q HA 0.177 4.517 4.340 0.001 0.000 0.233 265 Q C -1.447 174.604 176.000 0.084 0.000 0.833 265 Q CA -0.451 55.383 55.803 0.050 0.000 0.844 265 Q CB 1.652 30.382 28.738 -0.013 0.000 1.423 265 Q HN 0.071 nan 8.270 nan 0.000 0.442 266 V N -0.101 119.895 119.914 0.137 0.000 3.126 266 V HA 0.715 4.835 4.120 0.001 0.000 0.314 266 V C -1.076 175.055 176.094 0.062 0.000 1.138 266 V CA -1.091 61.259 62.300 0.083 0.000 1.034 266 V CB 2.207 34.079 31.823 0.081 0.000 1.075 266 V HN 0.584 nan 8.190 nan 0.000 0.442 267 K N 1.756 122.193 120.400 0.062 0.000 2.389 267 K HA 0.564 4.884 4.320 0.001 0.000 0.261 267 K C -1.805 174.869 176.600 0.124 0.000 1.014 267 K CA -0.290 56.038 56.287 0.067 0.000 0.920 267 K CB 1.432 33.950 32.500 0.031 0.000 1.149 267 K HN 0.757 nan 8.250 nan 0.000 0.444 268 Y N 2.966 123.246 120.300 -0.032 0.000 2.391 268 Y HA 0.229 4.779 4.550 0.001 0.000 0.341 268 Y C 0.343 176.239 175.900 -0.006 0.000 0.965 268 Y CA -1.255 56.820 58.100 -0.043 0.000 1.067 268 Y CB 0.932 39.335 38.460 -0.095 0.000 1.199 268 Y HN 0.587 nan 8.280 nan 0.000 0.450 269 L N 6.308 127.213 121.223 -0.530 0.000 3.858 269 L HA -0.400 3.941 4.340 0.001 0.000 0.425 269 L C 1.114 177.857 176.870 -0.211 0.000 1.177 269 L CA 1.228 55.778 54.840 -0.484 0.000 0.943 269 L CB -1.856 39.770 42.059 -0.722 0.000 1.861 269 L HN 1.203 nan 8.230 nan 0.000 0.985 270 G N -2.593 106.108 108.800 -0.165 0.000 2.420 270 G HA2 -0.344 3.616 3.960 0.001 0.000 0.221 270 G HA3 -0.344 3.616 3.960 0.001 0.000 0.221 270 G C 0.144 174.920 174.900 -0.208 0.000 1.117 270 G CA 0.247 45.218 45.100 -0.215 0.000 0.657 270 G HN 0.334 nan 8.290 nan 0.000 0.512 271 Y N 0.082 120.326 120.300 -0.092 0.000 2.296 271 Y HA 0.604 5.154 4.550 0.001 0.000 0.343 271 Y C 0.615 176.497 175.900 -0.030 0.000 1.292 271 Y CA -0.182 57.886 58.100 -0.053 0.000 1.490 271 Y CB 0.701 39.130 38.460 -0.052 0.000 1.359 271 Y HN 0.346 nan 8.280 nan 0.000 0.599 272 L N 2.349 123.667 121.223 0.159 0.000 2.316 272 L HA 0.452 4.793 4.340 0.001 0.000 0.280 272 L C -1.646 175.276 176.870 0.088 0.000 1.006 272 L CA -0.715 54.179 54.840 0.089 0.000 0.836 272 L CB 0.683 42.774 42.059 0.053 0.000 1.221 272 L HN 0.426 nan 8.230 nan 0.000 0.418 273 L N 5.767 127.027 121.223 0.062 0.000 2.315 273 L HA 0.453 4.793 4.340 0.001 0.000 0.278 273 L C -0.001 176.969 176.870 0.167 0.000 1.088 273 L CA 0.254 55.129 54.840 0.058 0.000 0.899 273 L CB 0.223 42.193 42.059 -0.149 0.000 1.277 273 L HN 0.543 nan 8.230 nan 0.000 0.431 274 K N 2.738 123.202 120.400 0.107 0.000 2.413 274 K HA 0.355 4.676 4.320 0.001 0.000 0.257 274 K C -0.013 176.616 176.600 0.048 0.000 0.946 274 K CA -0.339 55.988 56.287 0.068 0.000 0.823 274 K CB 0.733 33.251 32.500 0.030 0.000 1.109 274 K HN 0.548 nan 8.250 nan 0.000 0.427 275 E N 2.064 122.273 120.200 0.016 0.000 2.883 275 E HA -0.233 4.118 4.350 0.001 0.000 0.271 275 E C 0.038 176.662 176.600 0.040 0.000 1.049 275 E CA 0.599 56.997 56.400 -0.004 0.000 0.817 275 E CB -1.650 28.043 29.700 -0.011 0.000 1.407 275 E HN 1.117 nan 8.360 nan 0.000 0.434 276 G N 0.451 109.315 108.800 0.106 0.000 2.354 276 G HA2 -0.320 3.640 3.960 0.001 0.000 0.278 276 G HA3 -0.320 3.640 3.960 0.001 0.000 0.278 276 G C 0.456 175.379 174.900 0.039 0.000 0.953 276 G CA 0.793 45.955 45.100 0.103 0.000 1.346 276 G HN 0.234 nan 8.290 nan 0.000 0.467 277 Q N -0.264 119.553 119.800 0.029 0.000 2.620 277 Q HA 0.166 4.506 4.340 0.001 0.000 0.232 277 Q C 1.883 177.887 176.000 0.005 0.000 0.836 277 Q CA 0.398 56.211 55.803 0.016 0.000 0.938 277 Q CB 0.394 29.148 28.738 0.027 0.000 1.242 277 Q HN 0.695 nan 8.270 nan 0.000 0.624 278 R N 0.000 120.516 120.500 0.026 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.133 56.100 0.055 0.000 0.921 278 R CB 0.000 30.417 30.300 0.196 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535