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 3fz5_1_B DATA FIRST_RESID 2 DATA SEQUENCE NPIEFWFDFS SGYAFFAAQR IEALAAELGR TVLWRPYXLX XXXXXXXXXX DATA SEQUENCE XXSTPLKRDY AQRDWARIAR QRGLTFRPPA DHPHVALAAT RAFYWIEAQS DATA SEQUENCE PDAATAFAQR VFDLYFSDRL DTASPEAVSR LGPEVGLEPE ALLAGIADPA DATA SEQUENCE LKETVRKIGE DAVARGIFGS PFFLVDDEPF WGWDRXEXXA EWIRTGGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.574 175.510 0.106 0.000 1.280 2 N CA 0.000 53.105 53.050 0.092 0.000 0.885 2 N CB 0.000 38.535 38.487 0.080 0.000 1.341 3 P HA 0.430 nan 4.420 nan 0.000 0.274 3 P C 0.049 177.443 177.300 0.157 0.000 1.231 3 P CA -0.369 62.815 63.100 0.139 0.000 0.790 3 P CB 0.838 32.633 31.700 0.160 0.000 0.951 4 I N 1.692 122.352 120.570 0.150 0.000 2.505 4 I HA 0.017 4.187 4.170 0.001 0.000 0.287 4 I C 0.928 177.191 176.117 0.243 0.000 1.104 4 I CA 0.235 61.639 61.300 0.174 0.000 1.387 4 I CB -0.171 37.888 38.000 0.099 0.000 1.404 4 I HN 0.258 nan 8.210 nan 0.000 0.528 5 E N 5.878 126.263 120.200 0.308 0.000 2.289 5 E HA 0.138 4.488 4.350 0.001 0.000 0.278 5 E C -0.819 176.042 176.600 0.435 0.000 1.032 5 E CA -0.306 56.297 56.400 0.337 0.000 0.854 5 E CB 1.185 31.174 29.700 0.480 0.000 1.046 5 E HN 0.314 nan 8.360 nan 0.000 0.409 6 F N 4.856 124.824 119.950 0.030 0.000 2.310 6 F HA 0.279 4.806 4.527 0.001 0.000 0.365 6 F C -1.473 174.257 175.800 -0.118 0.000 1.080 6 F CA -1.842 56.155 58.000 -0.005 0.000 1.187 6 F CB -0.003 38.887 39.000 -0.184 0.000 1.465 6 F HN 0.428 nan 8.300 nan 0.000 0.496 7 W N 7.595 128.898 121.300 0.003 0.000 2.322 7 W HA 0.475 5.136 4.660 0.001 0.000 0.307 7 W C -0.674 175.772 176.519 -0.121 0.000 1.220 7 W CA -0.267 56.934 57.345 -0.240 0.000 1.210 7 W CB 0.739 30.024 29.460 -0.291 0.000 1.223 7 W HN 0.391 nan 8.180 nan 0.000 0.511 8 F N 0.407 120.348 119.950 -0.015 0.000 2.686 8 F HA 0.477 5.005 4.527 0.001 0.000 0.311 8 F C -1.148 174.650 175.800 -0.003 0.000 1.128 8 F CA -1.666 56.306 58.000 -0.046 0.000 0.946 8 F CB 1.128 39.861 39.000 -0.446 0.000 1.336 8 F HN 0.041 nan 8.300 nan 0.000 0.457 9 D N 0.949 121.480 120.400 0.218 0.000 2.168 9 D HA 0.313 4.953 4.640 0.001 0.000 0.246 9 D C 0.368 176.822 176.300 0.256 0.000 1.050 9 D CA -0.545 53.502 54.000 0.078 0.000 0.857 9 D CB 1.293 42.118 40.800 0.042 0.000 1.169 9 D HN 0.560 nan 8.370 nan 0.000 0.453 10 F N 1.112 121.142 119.950 0.133 0.000 2.269 10 F HA -0.134 4.393 4.527 0.001 0.000 0.301 10 F C 2.321 178.046 175.800 -0.125 0.000 1.082 10 F CA 0.638 58.541 58.000 -0.162 0.000 1.360 10 F CB 0.269 39.056 39.000 -0.355 0.000 1.041 10 F HN 0.256 nan 8.300 nan 0.000 0.512 11 S N -0.816 114.929 115.700 0.075 0.000 2.710 11 S HA -0.003 4.468 4.470 0.001 0.000 0.224 11 S C 0.572 175.453 174.600 0.468 0.000 0.948 11 S CA -0.063 58.167 58.200 0.051 0.000 0.949 11 S CB -0.255 62.925 63.200 -0.033 0.000 0.778 11 S HN 0.126 nan 8.310 nan 0.000 0.498 12 S N 0.874 116.905 115.700 0.552 0.000 2.422 12 S HA 0.485 4.955 4.470 0.001 0.000 0.298 12 S C 1.443 176.258 174.600 0.357 0.000 1.118 12 S CA -0.613 57.890 58.200 0.505 0.000 1.083 12 S CB 0.955 64.433 63.200 0.462 0.000 0.971 12 S HN 0.386 nan 8.310 nan 0.000 0.478 13 G N 3.702 112.500 108.800 -0.002 0.000 2.440 13 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 13 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 13 G C 0.846 175.375 174.900 -0.618 0.000 1.154 13 G CA 0.976 45.525 45.100 -0.920 0.000 0.767 13 G HN 0.797 nan 8.290 nan 0.000 0.552 14 Y N 1.133 121.511 120.300 0.129 0.000 2.242 14 Y HA 0.132 4.683 4.550 0.001 0.000 0.291 14 Y C 3.091 179.088 175.900 0.162 0.000 1.137 14 Y CA 0.534 58.776 58.100 0.237 0.000 1.181 14 Y CB -0.511 38.194 38.460 0.409 0.000 0.989 14 Y HN 0.260 nan 8.280 nan 0.000 0.527 15 A N -0.294 122.701 122.820 0.292 0.000 1.972 15 A HA -0.212 4.108 4.320 0.001 0.000 0.219 15 A C 2.094 179.486 177.584 -0.321 0.000 1.169 15 A CA 1.374 53.507 52.037 0.159 0.000 0.635 15 A CB -1.281 17.894 19.000 0.292 0.000 0.810 15 A HN 0.498 nan 8.150 nan 0.000 0.446 16 F N -0.000 119.584 119.950 -0.609 0.000 2.095 16 F HA -0.177 4.351 4.527 0.001 0.000 0.298 16 F C 1.804 177.136 175.800 -0.780 0.000 1.104 16 F CA 1.827 59.232 58.000 -0.993 0.000 1.232 16 F CB -0.445 37.706 39.000 -1.416 0.000 0.987 16 F HN 0.215 nan 8.300 nan 0.000 0.475 17 F N 0.473 120.119 119.950 -0.508 0.000 2.186 17 F HA -0.024 4.504 4.527 0.001 0.000 0.299 17 F C 2.560 178.242 175.800 -0.198 0.000 1.090 17 F CA 1.037 58.739 58.000 -0.495 0.000 1.307 17 F CB -1.523 37.050 39.000 -0.712 0.000 1.019 17 F HN 0.085 nan 8.300 nan 0.000 0.489 18 A N 0.462 123.374 122.820 0.153 0.000 1.855 18 A HA 0.115 4.436 4.320 0.001 0.000 0.215 18 A C 1.820 179.271 177.584 -0.220 0.000 1.191 18 A CA 0.859 53.001 52.037 0.174 0.000 0.613 18 A CB -1.360 17.849 19.000 0.349 0.000 0.829 18 A HN 0.184 nan 8.150 nan 0.000 0.442 19 A N -1.090 121.522 122.820 -0.347 0.000 3.093 19 A HA 0.313 4.633 4.320 0.001 0.000 0.287 19 A C 0.706 178.128 177.584 -0.270 0.000 1.952 19 A CA 1.547 53.328 52.037 -0.426 0.000 1.421 19 A CB -0.628 17.803 19.000 -0.948 0.000 0.943 19 A HN 0.830 nan 8.150 nan 0.000 0.599 20 Q N -0.361 119.359 119.800 -0.133 0.000 7.952 20 Q HA -0.129 4.212 4.340 0.001 0.000 0.369 20 Q C 1.114 177.060 176.000 -0.090 0.000 0.944 20 Q CA 1.551 57.238 55.803 -0.193 0.000 0.540 20 Q CB -0.634 27.851 28.738 -0.422 0.000 0.156 20 Q HN 0.594 nan 8.270 nan 0.000 0.899 21 R N 0.311 120.751 120.500 -0.099 0.000 2.279 21 R HA 0.400 4.741 4.340 0.001 0.000 0.195 21 R C 1.752 177.975 176.300 -0.129 0.000 0.905 21 R CA 0.995 57.050 56.100 -0.076 0.000 1.044 21 R CB -0.412 29.869 30.300 -0.032 0.000 1.056 21 R HN 0.384 nan 8.270 nan 0.000 0.535 22 I N 1.451 121.889 120.570 -0.220 0.000 2.163 22 I HA -0.221 3.949 4.170 0.001 0.000 0.243 22 I C 1.436 177.476 176.117 -0.129 0.000 1.085 22 I CA 1.794 62.910 61.300 -0.307 0.000 1.347 22 I CB -0.105 37.487 38.000 -0.680 0.000 1.044 22 I HN 0.202 nan 8.210 nan 0.000 0.408 23 E N 0.524 120.737 120.200 0.021 0.000 2.072 23 E HA -0.152 4.198 4.350 0.001 0.000 0.191 23 E C 2.250 178.874 176.600 0.039 0.000 0.985 23 E CA 1.339 57.804 56.400 0.108 0.000 0.801 23 E CB -0.498 29.331 29.700 0.214 0.000 0.750 23 E HN 0.614 nan 8.360 nan 0.000 0.452 24 A N 1.225 124.050 122.820 0.008 0.000 1.898 24 A HA -0.132 4.189 4.320 0.001 0.000 0.216 24 A C 2.222 179.783 177.584 -0.038 0.000 1.181 24 A CA 1.002 53.034 52.037 -0.009 0.000 0.620 24 A CB -0.506 18.487 19.000 -0.013 0.000 0.819 24 A HN 0.222 nan 8.150 nan 0.000 0.442 25 L N -0.103 121.075 121.223 -0.076 0.000 2.017 25 L HA -0.048 4.292 4.340 0.001 0.000 0.208 25 L C 2.650 179.463 176.870 -0.096 0.000 1.073 25 L CA 2.260 57.033 54.840 -0.111 0.000 0.745 25 L CB -0.886 41.062 42.059 -0.185 0.000 0.894 25 L HN 0.330 nan 8.230 nan 0.000 0.432 26 A N -0.536 122.234 122.820 -0.083 0.000 1.933 26 A HA -0.084 4.237 4.320 0.001 0.000 0.218 26 A C 2.457 180.032 177.584 -0.015 0.000 1.175 26 A CA 1.797 53.805 52.037 -0.047 0.000 0.628 26 A CB -1.168 17.823 19.000 -0.015 0.000 0.814 26 A HN 0.590 nan 8.150 nan 0.000 0.444 27 A N 0.074 122.892 122.820 -0.003 0.000 1.865 27 A HA -0.238 4.083 4.320 0.001 0.000 0.217 27 A C 1.888 179.467 177.584 -0.009 0.000 1.191 27 A CA 1.824 53.864 52.037 0.004 0.000 0.623 27 A CB -0.722 18.285 19.000 0.012 0.000 0.826 27 A HN 0.631 nan 8.150 nan 0.000 0.444 28 E N -0.380 119.806 120.200 -0.023 0.000 2.130 28 E HA -0.163 4.188 4.350 0.001 0.000 0.196 28 E C 1.564 178.146 176.600 -0.030 0.000 0.998 28 E CA 1.262 57.644 56.400 -0.029 0.000 0.806 28 E CB -0.272 29.401 29.700 -0.044 0.000 0.738 28 E HN 0.647 nan 8.360 nan 0.000 0.459 29 L N -0.529 120.673 121.223 -0.036 0.000 2.592 29 L HA 0.189 4.529 4.340 0.001 0.000 0.227 29 L C 1.069 177.931 176.870 -0.014 0.000 1.127 29 L CA 0.107 54.928 54.840 -0.032 0.000 0.884 29 L CB 0.048 42.078 42.059 -0.049 0.000 1.065 29 L HN 0.195 nan 8.230 nan 0.000 0.457 30 G N 1.313 110.109 108.800 -0.006 0.000 2.314 30 G HA2 -0.231 3.729 3.960 0.001 0.000 0.292 30 G HA3 -0.231 3.729 3.960 0.001 0.000 0.292 30 G C 0.027 174.938 174.900 0.017 0.000 1.059 30 G CA -0.011 45.093 45.100 0.007 0.000 0.982 30 G HN 0.234 nan 8.290 nan 0.000 0.505 31 R N -0.943 119.569 120.500 0.020 0.000 2.912 31 R HA 0.740 5.080 4.340 0.001 0.000 0.262 31 R C 0.093 176.427 176.300 0.056 0.000 1.057 31 R CA -0.558 55.565 56.100 0.037 0.000 0.981 31 R CB 0.686 31.005 30.300 0.032 0.000 1.201 31 R HN 0.145 nan 8.270 nan 0.000 0.484 32 T N 0.309 114.910 114.554 0.079 0.000 2.927 32 T HA 0.476 4.827 4.350 0.001 0.000 0.281 32 T C -0.182 174.603 174.700 0.143 0.000 0.998 32 T CA -0.499 61.667 62.100 0.111 0.000 1.019 32 T CB 1.451 70.387 68.868 0.113 0.000 1.061 32 T HN 0.142 nan 8.240 nan 0.000 0.518 33 V N 2.567 122.607 119.914 0.210 0.000 2.495 33 V HA 0.473 4.594 4.120 0.001 0.000 0.298 33 V C -0.739 175.591 176.094 0.393 0.000 1.031 33 V CA -0.840 61.623 62.300 0.272 0.000 0.871 33 V CB 1.619 33.623 31.823 0.301 0.000 0.988 33 V HN 0.610 nan 8.190 nan 0.000 0.432 34 L N 5.322 126.749 121.223 0.340 0.000 2.276 34 L HA 0.598 4.939 4.340 0.001 0.000 0.286 34 L C -1.023 176.072 176.870 0.374 0.000 1.024 34 L CA -0.062 54.990 54.840 0.353 0.000 0.826 34 L CB 0.762 42.951 42.059 0.216 0.000 1.211 34 L HN 0.617 nan 8.230 nan 0.000 0.422 35 W N 5.504 126.945 121.300 0.235 0.000 2.287 35 W HA 0.529 5.189 4.660 0.001 0.000 0.313 35 W C 0.273 176.612 176.519 -0.300 0.000 1.267 35 W CA -0.538 56.930 57.345 0.205 0.000 1.201 35 W CB 0.574 30.307 29.460 0.455 0.000 1.196 35 W HN 0.247 nan 8.180 nan 0.000 0.536 36 R N 3.947 124.034 120.500 -0.687 0.000 2.607 36 R HA 0.244 4.585 4.340 0.001 0.000 0.278 36 R C -2.777 172.636 176.300 -1.478 0.000 1.637 36 R CA -1.943 53.456 56.100 -1.168 0.000 1.325 36 R CB 0.898 29.977 30.300 -2.035 0.000 1.211 36 R HN 0.187 nan 8.270 nan 0.000 0.565 37 P HA 0.168 nan 4.420 nan 0.000 0.275 37 P C -0.934 176.199 177.300 -0.278 0.000 1.228 37 P CA 0.090 62.353 63.100 -1.394 0.000 0.786 37 P CB 0.644 31.610 31.700 -1.225 0.000 0.927 55 T N 3.080 117.670 114.554 0.061 0.000 2.918 55 T HA 0.572 4.922 4.350 0.001 0.000 0.302 55 T C -1.129 173.608 174.700 0.061 0.000 1.045 55 T CA -0.762 61.370 62.100 0.053 0.000 1.114 55 T CB -0.332 68.563 68.868 0.044 0.000 0.965 55 T HN 0.097 nan 8.240 nan 0.000 0.540 56 P HA -0.043 nan 4.420 nan 0.000 0.215 56 P C 1.399 178.736 177.300 0.063 0.000 1.157 56 P CA 0.510 63.646 63.100 0.059 0.000 0.863 56 P CB 0.041 31.770 31.700 0.049 0.000 0.787 57 L N -0.841 120.416 121.223 0.056 0.000 2.127 57 L HA -0.181 4.159 4.340 0.001 0.000 0.211 57 L C 2.779 179.698 176.870 0.082 0.000 1.089 57 L CA 2.689 57.566 54.840 0.061 0.000 0.757 57 L CB -1.903 40.184 42.059 0.047 0.000 0.899 57 L HN -0.080 nan 8.230 nan 0.000 0.434 58 K N 0.335 120.779 120.400 0.074 0.000 2.097 58 K HA -0.086 4.235 4.320 0.001 0.000 0.205 58 K C 2.241 178.913 176.600 0.120 0.000 1.050 58 K CA 1.408 57.748 56.287 0.089 0.000 0.938 58 K CB -0.772 31.769 32.500 0.069 0.000 0.718 58 K HN 0.407 nan 8.250 nan 0.000 0.442 59 R N 0.494 121.051 120.500 0.095 0.000 2.115 59 R HA -0.028 4.313 4.340 0.001 0.000 0.226 59 R C 1.799 178.116 176.300 0.028 0.000 1.100 59 R CA 1.110 57.256 56.100 0.077 0.000 0.980 59 R CB -0.085 30.281 30.300 0.110 0.000 0.875 59 R HN 0.469 nan 8.270 nan 0.000 0.445 60 D N 0.265 120.697 120.400 0.053 0.000 2.144 60 D HA -0.202 4.439 4.640 0.001 0.000 0.199 60 D C 1.611 177.908 176.300 -0.005 0.000 0.984 60 D CA 1.185 55.204 54.000 0.033 0.000 0.834 60 D CB -0.244 40.588 40.800 0.053 0.000 0.955 60 D HN 0.248 nan 8.370 nan 0.000 0.465 61 Y N 1.727 121.981 120.300 -0.076 0.000 2.163 61 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 61 Y C 2.338 178.110 175.900 -0.212 0.000 1.136 61 Y CA 1.819 59.860 58.100 -0.098 0.000 1.147 61 Y CB -0.365 38.061 38.460 -0.056 0.000 0.987 61 Y HN -0.058 nan 8.280 nan 0.000 0.509 62 A N 0.550 123.226 122.820 -0.241 0.000 1.892 62 A HA -0.329 3.991 4.320 0.001 0.000 0.218 62 A C 2.127 178.954 177.584 -1.261 0.000 1.188 62 A CA 2.282 53.862 52.037 -0.762 0.000 0.631 62 A CB -1.028 17.538 19.000 -0.723 0.000 0.822 62 A HN 0.702 nan 8.150 nan 0.000 0.447 63 Q N -1.312 118.040 119.800 -0.747 0.000 2.112 63 Q HA -0.226 4.114 4.340 0.001 0.000 0.206 63 Q C 2.423 178.308 176.000 -0.192 0.000 0.987 63 Q CA 1.854 57.501 55.803 -0.259 0.000 0.858 63 Q CB -0.200 28.545 28.738 0.011 0.000 0.905 63 Q HN 0.689 nan 8.270 nan 0.000 0.420 64 R N 0.364 120.691 120.500 -0.289 0.000 2.092 64 R HA -0.169 4.172 4.340 0.001 0.000 0.231 64 R C 1.623 177.716 176.300 -0.345 0.000 1.119 64 R CA 1.694 57.642 56.100 -0.253 0.000 0.970 64 R CB -0.041 30.113 30.300 -0.244 0.000 0.864 64 R HN 0.209 nan 8.270 nan 0.000 0.440 65 D N -0.335 119.709 120.400 -0.592 0.000 2.084 65 D HA -0.180 4.461 4.640 0.001 0.000 0.196 65 D C 1.622 177.715 176.300 -0.345 0.000 0.985 65 D CA 1.241 54.931 54.000 -0.517 0.000 0.826 65 D CB -0.170 40.260 40.800 -0.617 0.000 0.978 65 D HN 0.228 nan 8.370 nan 0.000 0.456 66 W N 1.289 122.348 121.300 -0.401 0.000 2.318 66 W HA -0.088 4.573 4.660 0.001 0.000 0.313 66 W C 2.522 178.755 176.519 -0.476 0.000 1.221 66 W CA 1.144 58.151 57.345 -0.564 0.000 1.266 66 W CB -1.505 27.589 29.460 -0.611 0.000 1.150 66 W HN 0.083 nan 8.180 nan 0.000 0.496 67 A N 0.131 122.950 122.820 -0.001 0.000 1.972 67 A HA -0.192 4.129 4.320 0.001 0.000 0.219 67 A C 2.181 179.731 177.584 -0.058 0.000 1.169 67 A CA 1.972 54.032 52.037 0.038 0.000 0.635 67 A CB -0.820 18.227 19.000 0.079 0.000 0.810 67 A HN 0.297 nan 8.150 nan 0.000 0.446 68 R N -0.493 119.928 120.500 -0.132 0.000 2.115 68 R HA 0.047 4.388 4.340 0.001 0.000 0.226 68 R C 1.808 177.993 176.300 -0.192 0.000 1.100 68 R CA 1.201 57.221 56.100 -0.135 0.000 0.980 68 R CB -0.293 29.921 30.300 -0.144 0.000 0.875 68 R HN 0.551 nan 8.270 nan 0.000 0.445 69 I N 0.487 120.836 120.570 -0.368 0.000 2.193 69 I HA -0.188 3.983 4.170 0.001 0.000 0.240 69 I C 2.549 178.380 176.117 -0.477 0.000 1.084 69 I CA 1.155 62.103 61.300 -0.587 0.000 1.365 69 I CB -0.435 36.772 38.000 -1.323 0.000 1.064 69 I HN 0.240 nan 8.210 nan 0.000 0.410 70 A N 0.822 123.405 122.820 -0.395 0.000 1.873 70 A HA -0.305 4.015 4.320 0.001 0.000 0.218 70 A C 2.410 180.015 177.584 0.033 0.000 1.193 70 A CA 2.183 54.245 52.037 0.041 0.000 0.629 70 A CB -0.826 18.315 19.000 0.235 0.000 0.826 70 A HN 0.315 nan 8.150 nan 0.000 0.447 71 R N -1.000 119.499 120.500 -0.001 0.000 2.105 71 R HA -0.203 4.138 4.340 0.001 0.000 0.239 71 R C 2.531 178.833 176.300 0.003 0.000 1.135 71 R CA 1.900 58.008 56.100 0.013 0.000 0.967 71 R CB -0.231 30.069 30.300 0.000 0.000 0.861 71 R HN 0.792 nan 8.270 nan 0.000 0.442 72 Q N -0.175 119.610 119.800 -0.026 0.000 2.137 72 Q HA -0.113 4.227 4.340 0.001 0.000 0.198 72 Q C 1.555 177.559 176.000 0.007 0.000 0.960 72 Q CA 1.179 56.974 55.803 -0.013 0.000 0.847 72 Q CB 0.241 28.965 28.738 -0.023 0.000 0.915 72 Q HN 0.203 nan 8.270 nan 0.000 0.448 73 R N -0.828 119.677 120.500 0.008 0.000 2.313 73 R HA 0.078 4.419 4.340 0.001 0.000 0.199 73 R C 0.743 177.082 176.300 0.063 0.000 0.958 73 R CA 0.582 56.708 56.100 0.044 0.000 1.047 73 R CB 0.250 30.588 30.300 0.064 0.000 0.955 73 R HN 0.424 nan 8.270 nan 0.000 0.481 74 G N 1.181 110.017 108.800 0.061 0.000 2.273 74 G HA2 -0.273 3.688 3.960 0.001 0.000 0.280 74 G HA3 -0.273 3.688 3.960 0.001 0.000 0.280 74 G C -0.168 174.792 174.900 0.101 0.000 1.047 74 G CA -0.008 45.134 45.100 0.069 0.000 0.869 74 G HN 0.179 nan 8.290 nan 0.000 0.502 75 L N -0.283 121.029 121.223 0.148 0.000 2.331 75 L HA 0.607 4.948 4.340 0.001 0.000 0.275 75 L C 0.795 177.799 176.870 0.223 0.000 1.022 75 L CA -0.729 54.240 54.840 0.215 0.000 0.812 75 L CB 1.997 44.259 42.059 0.338 0.000 1.257 75 L HN 0.168 nan 8.230 nan 0.000 0.435 76 T N 2.160 116.835 114.554 0.201 0.000 2.806 76 T HA 0.450 4.801 4.350 0.001 0.000 0.290 76 T C -1.109 173.699 174.700 0.181 0.000 0.966 76 T CA -0.022 62.172 62.100 0.157 0.000 1.060 76 T CB 0.106 69.023 68.868 0.083 0.000 0.927 76 T HN 0.322 nan 8.240 nan 0.000 0.485 77 F N 5.143 125.066 119.950 -0.045 0.000 2.671 77 F HA 0.558 5.085 4.527 0.001 0.000 0.332 77 F C -0.409 175.302 175.800 -0.149 0.000 1.189 77 F CA -0.855 57.036 58.000 -0.181 0.000 0.988 77 F CB 0.991 39.933 39.000 -0.097 0.000 1.258 77 F HN 0.469 nan 8.300 nan 0.000 0.471 78 R N 7.464 127.524 120.500 -0.734 0.000 2.680 78 R HA 0.395 4.736 4.340 0.001 0.000 0.278 78 R C -3.083 172.752 176.300 -0.775 0.000 1.582 78 R CA -1.768 53.990 56.100 -0.570 0.000 1.177 78 R CB 1.478 31.587 30.300 -0.318 0.000 1.232 78 R HN 0.292 nan 8.270 nan 0.000 0.528 79 P HA 0.201 nan 4.420 nan 0.000 0.274 79 P C -2.545 174.346 177.300 -0.682 0.000 1.237 79 P CA -1.308 61.185 63.100 -1.012 0.000 0.793 79 P CB 0.323 31.406 31.700 -1.028 0.000 0.977 80 P HA 0.026 nan 4.420 nan 0.000 0.273 80 P C 0.487 177.698 177.300 -0.149 0.000 1.250 80 P CA -0.085 62.769 63.100 -0.411 0.000 0.793 80 P CB 0.394 31.821 31.700 -0.455 0.000 1.011 81 A N 1.555 124.335 122.820 -0.066 0.000 1.948 81 A HA -0.195 4.125 4.320 0.001 0.000 0.220 81 A C 1.042 178.670 177.584 0.073 0.000 1.177 81 A CA 2.269 54.309 52.037 0.006 0.000 0.636 81 A CB -1.316 17.685 19.000 0.001 0.000 0.815 81 A HN 0.685 nan 8.150 nan 0.000 0.449 82 D N -1.774 118.697 120.400 0.119 0.000 2.894 82 D HA 0.197 4.838 4.640 0.001 0.000 0.273 82 D C 0.078 176.534 176.300 0.261 0.000 1.328 82 D CA -0.635 53.452 54.000 0.146 0.000 0.845 82 D CB -1.215 39.630 40.800 0.075 0.000 1.072 82 D HN 0.471 nan 8.370 nan 0.000 0.484 83 H N 2.129 121.286 119.070 0.145 0.000 3.001 83 H HA 0.251 4.808 4.556 0.001 0.000 0.334 83 H C -2.035 173.423 175.328 0.218 0.000 1.034 83 H CA -0.751 55.406 56.048 0.182 0.000 1.420 83 H CB 0.652 30.457 29.762 0.072 0.000 1.405 83 H HN 0.078 nan 8.280 nan 0.000 0.593 84 P HA 0.192 nan 4.420 nan 0.000 0.294 84 P C -0.712 176.698 177.300 0.183 0.000 1.294 84 P CA -0.447 62.506 63.100 -0.244 0.000 0.827 84 P CB 1.205 32.702 31.700 -0.339 0.000 0.992 85 H N -0.058 119.095 119.070 0.138 0.000 2.757 85 H HA 0.166 4.723 4.556 0.001 0.000 0.370 85 H C -0.036 175.282 175.328 -0.017 0.000 1.172 85 H CA -0.776 55.313 56.048 0.069 0.000 1.426 85 H CB 1.032 30.878 29.762 0.140 0.000 1.438 85 H HN 0.122 nan 8.280 nan 0.000 0.612 86 V N 2.224 122.185 119.914 0.079 0.000 2.339 86 V HA 0.086 4.207 4.120 0.001 0.000 0.261 86 V C 0.668 176.789 176.094 0.045 0.000 1.058 86 V CA -0.124 62.198 62.300 0.038 0.000 0.897 86 V CB 0.497 32.327 31.823 0.012 0.000 1.052 86 V HN 0.829 nan 8.190 nan 0.000 0.480 87 A N 5.265 128.110 122.820 0.042 0.000 2.728 87 A HA 0.284 4.605 4.320 0.001 0.000 0.258 87 A C 1.522 179.169 177.584 0.105 0.000 1.454 87 A CA -0.052 52.017 52.037 0.052 0.000 1.146 87 A CB -0.453 18.583 19.000 0.060 0.000 0.985 87 A HN 0.839 nan 8.150 nan 0.000 0.603 88 L N -0.286 120.985 121.223 0.079 0.000 1.956 88 L HA -0.273 4.068 4.340 0.001 0.000 0.216 88 L C 3.034 179.973 176.870 0.115 0.000 1.073 88 L CA 2.022 56.916 54.840 0.090 0.000 0.762 88 L CB -0.427 41.666 42.059 0.056 0.000 0.889 88 L HN 0.524 nan 8.230 nan 0.000 0.433 89 A N -0.690 122.178 122.820 0.081 0.000 1.917 89 A HA -0.264 4.056 4.320 0.001 0.000 0.219 89 A C 2.406 180.066 177.584 0.126 0.000 1.182 89 A CA 2.116 54.200 52.037 0.079 0.000 0.633 89 A CB -1.019 18.008 19.000 0.046 0.000 0.819 89 A HN 0.525 nan 8.150 nan 0.000 0.448 90 A N -1.162 121.725 122.820 0.112 0.000 1.898 90 A HA -0.062 4.259 4.320 0.001 0.000 0.216 90 A C 2.306 180.108 177.584 0.362 0.000 1.181 90 A CA 2.253 54.372 52.037 0.137 0.000 0.620 90 A CB -1.243 17.588 19.000 -0.281 0.000 0.819 90 A HN 0.453 nan 8.150 nan 0.000 0.442 91 T N -0.261 114.534 114.554 0.401 0.000 2.746 91 T HA -0.135 4.216 4.350 0.001 0.000 0.267 91 T C 2.048 177.045 174.700 0.496 0.000 1.039 91 T CA 1.545 63.949 62.100 0.506 0.000 1.142 91 T CB -0.233 68.856 68.868 0.369 0.000 0.866 91 T HN 0.507 nan 8.240 nan 0.000 0.444 92 R N 0.958 121.660 120.500 0.338 0.000 2.081 92 R HA 0.053 4.394 4.340 0.001 0.000 0.235 92 R C 2.848 179.315 176.300 0.278 0.000 1.131 92 R CA 1.219 57.498 56.100 0.298 0.000 0.960 92 R CB -0.474 29.927 30.300 0.167 0.000 0.856 92 R HN 0.371 nan 8.270 nan 0.000 0.436 93 A N 0.803 123.733 122.820 0.184 0.000 1.902 93 A HA -0.206 4.114 4.320 0.001 0.000 0.217 93 A C 1.964 179.447 177.584 -0.169 0.000 1.181 93 A CA 1.172 53.198 52.037 -0.018 0.000 0.623 93 A CB -0.669 18.263 19.000 -0.112 0.000 0.818 93 A HN 0.399 nan 8.150 nan 0.000 0.443 94 F N -0.577 119.301 119.950 -0.121 0.000 2.095 94 F HA -0.244 4.284 4.527 0.001 0.000 0.298 94 F C 2.088 177.769 175.800 -0.198 0.000 1.104 94 F CA 2.044 59.961 58.000 -0.138 0.000 1.232 94 F CB -0.327 38.740 39.000 0.112 0.000 0.987 94 F HN 0.303 nan 8.300 nan 0.000 0.475 95 Y N -1.882 118.596 120.300 0.296 0.000 2.373 95 Y HA -0.170 4.381 4.550 0.001 0.000 0.293 95 Y C 2.049 177.962 175.900 0.023 0.000 1.129 95 Y CA 1.306 59.495 58.100 0.150 0.000 1.226 95 Y CB -1.066 37.527 38.460 0.222 0.000 1.000 95 Y HN 0.281 nan 8.280 nan 0.000 0.549 96 W N 0.650 121.964 121.300 0.023 0.000 2.355 96 W HA -0.180 4.480 4.660 0.001 0.000 0.309 96 W C 1.876 178.307 176.519 -0.146 0.000 1.206 96 W CA 1.822 59.134 57.345 -0.056 0.000 1.284 96 W CB -0.483 28.933 29.460 -0.074 0.000 1.145 96 W HN -0.003 nan 8.180 nan 0.000 0.502 97 I N 0.087 120.546 120.570 -0.185 0.000 2.252 97 I HA -0.276 3.894 4.170 0.001 0.000 0.245 97 I C 2.613 178.469 176.117 -0.434 0.000 1.102 97 I CA 1.681 62.764 61.300 -0.361 0.000 1.385 97 I CB -0.705 37.071 38.000 -0.372 0.000 1.064 97 I HN -0.018 nan 8.210 nan 0.000 0.414 98 E N 1.296 121.220 120.200 -0.459 0.000 2.118 98 E HA -0.277 4.074 4.350 0.001 0.000 0.195 98 E C 2.261 178.704 176.600 -0.261 0.000 0.992 98 E CA 1.551 57.701 56.400 -0.416 0.000 0.804 98 E CB -0.015 29.392 29.700 -0.488 0.000 0.741 98 E HN 0.495 nan 8.360 nan 0.000 0.458 99 A N 0.901 123.570 122.820 -0.252 0.000 1.940 99 A HA -0.209 4.111 4.320 0.001 0.000 0.219 99 A C 2.047 179.472 177.584 -0.264 0.000 1.176 99 A CA 1.466 53.370 52.037 -0.220 0.000 0.631 99 A CB -0.268 18.585 19.000 -0.245 0.000 0.814 99 A HN 0.218 nan 8.150 nan 0.000 0.446 100 Q N -1.130 118.445 119.800 -0.374 0.000 2.302 100 Q HA 0.123 4.464 4.340 0.001 0.000 0.202 100 Q C 0.349 176.213 176.000 -0.227 0.000 0.936 100 Q CA 1.088 56.695 55.803 -0.327 0.000 0.886 100 Q CB 0.192 28.658 28.738 -0.453 0.000 0.986 100 Q HN 0.523 nan 8.270 nan 0.000 0.487 101 S N -0.053 115.510 115.700 -0.229 0.000 2.392 101 S HA 0.268 4.739 4.470 0.001 0.000 0.246 101 S C -2.468 172.020 174.600 -0.188 0.000 0.999 101 S CA -0.939 57.159 58.200 -0.169 0.000 1.059 101 S CB 1.033 64.149 63.200 -0.140 0.000 1.194 101 S HN -0.232 nan 8.310 nan 0.000 0.421 102 P HA -0.108 nan 4.420 nan 0.000 0.216 102 P C 0.902 178.117 177.300 -0.142 0.000 1.150 102 P CA 1.221 64.232 63.100 -0.147 0.000 0.843 102 P CB 0.120 31.790 31.700 -0.051 0.000 0.787 103 D N -0.712 119.629 120.400 -0.099 0.000 2.117 103 D HA -0.086 4.554 4.640 0.001 0.000 0.198 103 D C 1.995 178.233 176.300 -0.103 0.000 0.982 103 D CA 1.461 55.412 54.000 -0.081 0.000 0.828 103 D CB -0.614 40.157 40.800 -0.048 0.000 0.967 103 D HN 0.073 nan 8.370 nan 0.000 0.464 104 A N 1.071 123.823 122.820 -0.113 0.000 2.019 104 A HA -0.038 4.283 4.320 0.001 0.000 0.219 104 A C 2.273 179.786 177.584 -0.118 0.000 1.164 104 A CA 1.962 53.941 52.037 -0.098 0.000 0.644 104 A CB -0.402 18.534 19.000 -0.108 0.000 0.805 104 A HN 0.244 nan 8.150 nan 0.000 0.449 105 A N -1.065 121.600 122.820 -0.258 0.000 1.874 105 A HA 0.001 4.322 4.320 0.001 0.000 0.214 105 A C 2.287 179.781 177.584 -0.150 0.000 1.189 105 A CA 2.032 53.789 52.037 -0.467 0.000 0.615 105 A CB -1.211 17.134 19.000 -1.092 0.000 0.830 105 A HN 0.397 nan 8.150 nan 0.000 0.443 106 T N 0.781 115.236 114.554 -0.164 0.000 2.635 106 T HA -0.148 4.202 4.350 0.001 0.000 0.267 106 T C 2.224 176.753 174.700 -0.285 0.000 1.040 106 T CA 1.949 63.838 62.100 -0.353 0.000 1.156 106 T CB -0.612 67.967 68.868 -0.482 0.000 0.863 106 T HN 0.610 nan 8.240 nan 0.000 0.430 107 A N 1.274 124.014 122.820 -0.133 0.000 1.873 107 A HA -0.124 4.197 4.320 0.001 0.000 0.218 107 A C 2.052 179.663 177.584 0.045 0.000 1.193 107 A CA 1.948 53.956 52.037 -0.048 0.000 0.629 107 A CB -1.171 17.822 19.000 -0.013 0.000 0.826 107 A HN 0.515 nan 8.150 nan 0.000 0.447 108 F N 1.004 120.935 119.950 -0.032 0.000 2.126 108 F HA -0.126 4.402 4.527 0.001 0.000 0.299 108 F C 2.495 178.366 175.800 0.118 0.000 1.096 108 F CA 1.450 59.467 58.000 0.028 0.000 1.255 108 F CB -0.455 38.557 39.000 0.021 0.000 0.997 108 F HN 0.260 nan 8.300 nan 0.000 0.479 109 A N 0.115 123.142 122.820 0.346 0.000 1.883 109 A HA -0.263 4.057 4.320 0.001 0.000 0.217 109 A C 2.124 179.906 177.584 0.329 0.000 1.186 109 A CA 1.947 54.278 52.037 0.491 0.000 0.624 109 A CB -0.983 18.485 19.000 0.780 0.000 0.822 109 A HN 0.626 nan 8.150 nan 0.000 0.444 110 Q N -1.389 118.494 119.800 0.139 0.000 2.135 110 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 110 Q C 2.301 178.411 176.000 0.182 0.000 0.981 110 Q CA 1.719 57.659 55.803 0.228 0.000 0.856 110 Q CB -0.151 28.622 28.738 0.058 0.000 0.902 110 Q HN 0.566 nan 8.270 nan 0.000 0.425 111 R N 0.186 120.688 120.500 0.004 0.000 2.153 111 R HA -0.051 4.289 4.340 0.001 0.000 0.218 111 R C 1.812 178.019 176.300 -0.154 0.000 1.072 111 R CA 0.714 56.776 56.100 -0.062 0.000 0.990 111 R CB -0.210 30.023 30.300 -0.113 0.000 0.889 111 R HN 0.065 nan 8.270 nan 0.000 0.452 112 V N 0.243 119.946 119.914 -0.351 0.000 2.244 112 V HA -0.196 3.925 4.120 0.001 0.000 0.244 112 V C 1.853 177.887 176.094 -0.100 0.000 1.042 112 V CA 1.838 63.848 62.300 -0.482 0.000 1.006 112 V CB -0.638 30.521 31.823 -1.107 0.000 0.641 112 V HN 0.174 nan 8.190 nan 0.000 0.446 113 F N 1.002 121.078 119.950 0.210 0.000 2.154 113 F HA -0.252 4.276 4.527 0.001 0.000 0.301 113 F C 2.243 178.359 175.800 0.526 0.000 1.087 113 F CA 2.225 60.538 58.000 0.523 0.000 1.274 113 F CB -0.594 38.723 39.000 0.528 0.000 1.009 113 F HN 0.348 nan 8.300 nan 0.000 0.485 114 D N -0.486 120.223 120.400 0.515 0.000 2.137 114 D HA -0.096 4.544 4.640 0.001 0.000 0.202 114 D C 2.129 178.527 176.300 0.164 0.000 0.970 114 D CA 0.861 55.092 54.000 0.385 0.000 0.837 114 D CB -0.069 40.884 40.800 0.255 0.000 0.981 114 D HN 0.239 nan 8.370 nan 0.000 0.475 115 L N -0.469 120.792 121.223 0.064 0.000 2.131 115 L HA -0.054 4.287 4.340 0.001 0.000 0.206 115 L C 2.120 178.913 176.870 -0.127 0.000 1.087 115 L CA 0.609 55.422 54.840 -0.044 0.000 0.767 115 L CB -0.492 41.521 42.059 -0.076 0.000 0.917 115 L HN 0.186 nan 8.230 nan 0.000 0.441 116 Y N 0.189 120.337 120.300 -0.254 0.000 2.181 116 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 116 Y C 1.828 177.305 175.900 -0.705 0.000 1.146 116 Y CA 1.540 59.340 58.100 -0.501 0.000 1.164 116 Y CB -0.135 37.971 38.460 -0.589 0.000 0.982 116 Y HN 0.010 nan 8.280 nan 0.000 0.515 117 F N -0.624 119.084 119.950 -0.405 0.000 2.732 117 F HA 0.117 4.644 4.527 0.001 0.000 0.303 117 F C 1.670 177.056 175.800 -0.690 0.000 1.110 117 F CA 0.538 58.050 58.000 -0.813 0.000 1.355 117 F CB -0.122 38.123 39.000 -1.259 0.000 1.081 117 F HN 0.094 nan 8.300 nan 0.000 0.565 118 S N -1.856 113.644 115.700 -0.333 0.000 2.663 118 S HA 0.170 4.640 4.470 0.001 0.000 0.243 118 S C 0.275 174.698 174.600 -0.294 0.000 1.009 118 S CA -0.153 57.891 58.200 -0.261 0.000 0.988 118 S CB -0.165 62.958 63.200 -0.128 0.000 0.896 118 S HN 0.259 nan 8.310 nan 0.000 0.502 119 D N 1.201 121.335 120.400 -0.442 0.000 2.835 119 D HA -0.153 4.488 4.640 0.001 0.000 0.230 119 D C 0.407 176.532 176.300 -0.293 0.000 1.130 119 D CA 0.652 54.399 54.000 -0.421 0.000 0.738 119 D CB -1.390 39.222 40.800 -0.314 0.000 1.090 119 D HN 0.657 nan 8.370 nan 0.000 0.433 120 R N -0.846 119.489 120.500 -0.276 0.000 2.549 120 R HA 0.352 4.692 4.340 0.001 0.000 0.344 120 R C -0.282 175.936 176.300 -0.136 0.000 0.979 120 R CA -0.384 55.616 56.100 -0.168 0.000 1.140 120 R CB 1.099 31.324 30.300 -0.125 0.000 1.377 120 R HN 0.129 nan 8.270 nan 0.000 0.541 121 L N 0.602 121.725 121.223 -0.166 0.000 2.516 121 L HA 0.365 4.705 4.340 0.001 0.000 0.267 121 L C -1.783 175.073 176.870 -0.023 0.000 0.957 121 L CA -0.710 54.080 54.840 -0.083 0.000 0.860 121 L CB 1.958 43.966 42.059 -0.086 0.000 1.265 121 L HN -0.150 nan 8.230 nan 0.000 0.403 122 D N 2.416 122.859 120.400 0.071 0.000 2.374 122 D HA 0.175 4.816 4.640 0.001 0.000 0.240 122 D C 1.068 177.483 176.300 0.192 0.000 1.229 122 D CA 0.452 54.612 54.000 0.268 0.000 0.895 122 D CB 1.258 42.175 40.800 0.196 0.000 1.046 122 D HN 0.705 nan 8.370 nan 0.000 0.498 123 T N 0.786 115.470 114.554 0.216 0.000 3.118 123 T HA 0.072 4.423 4.350 0.001 0.000 0.260 123 T C 1.585 176.315 174.700 0.049 0.000 1.139 123 T CA 0.482 62.591 62.100 0.015 0.000 1.085 123 T CB 0.129 68.883 68.868 -0.190 0.000 0.934 123 T HN 0.285 nan 8.240 nan 0.000 0.518 124 A N 1.128 124.013 122.820 0.108 0.000 2.123 124 A HA 0.358 4.679 4.320 0.001 0.000 0.214 124 A C 1.548 179.147 177.584 0.025 0.000 1.152 124 A CA 0.186 52.249 52.037 0.043 0.000 0.728 124 A CB -0.206 18.792 19.000 -0.004 0.000 0.814 124 A HN 0.468 nan 8.150 nan 0.000 0.464 125 S N 0.288 116.007 115.700 0.032 0.000 2.430 125 S HA 0.406 4.876 4.470 0.001 0.000 0.289 125 S C -1.621 172.987 174.600 0.014 0.000 1.143 125 S CA -1.610 56.598 58.200 0.014 0.000 1.067 125 S CB 0.891 64.099 63.200 0.014 0.000 0.964 125 S HN 0.077 nan 8.310 nan 0.000 0.485 126 P HA -0.170 nan 4.420 nan 0.000 0.215 126 P C 1.303 178.597 177.300 -0.010 0.000 1.157 126 P CA 1.143 64.240 63.100 -0.006 0.000 0.874 126 P CB 0.137 31.823 31.700 -0.023 0.000 0.790 127 E N -0.476 119.716 120.200 -0.012 0.000 2.058 127 E HA -0.214 4.137 4.350 0.001 0.000 0.194 127 E C 1.953 178.551 176.600 -0.003 0.000 0.997 127 E CA 1.438 57.830 56.400 -0.013 0.000 0.801 127 E CB -0.591 29.100 29.700 -0.015 0.000 0.746 127 E HN 0.063 nan 8.360 nan 0.000 0.450 128 A N 0.417 123.239 122.820 0.003 0.000 1.902 128 A HA -0.122 4.199 4.320 0.001 0.000 0.217 128 A C 2.416 180.009 177.584 0.015 0.000 1.181 128 A CA 1.422 53.462 52.037 0.006 0.000 0.623 128 A CB -0.628 18.377 19.000 0.009 0.000 0.818 128 A HN 0.244 nan 8.150 nan 0.000 0.443 129 V N -0.467 119.465 119.914 0.030 0.000 2.427 129 V HA -0.175 3.946 4.120 0.001 0.000 0.248 129 V C 2.627 178.791 176.094 0.117 0.000 1.051 129 V CA 2.223 64.567 62.300 0.074 0.000 1.048 129 V CB -0.541 31.346 31.823 0.106 0.000 0.666 129 V HN 0.531 nan 8.190 nan 0.000 0.456 130 S N -0.935 114.798 115.700 0.055 0.000 2.515 130 S HA -0.050 4.421 4.470 0.001 0.000 0.231 130 S C 1.912 176.535 174.600 0.040 0.000 0.987 130 S CA 0.636 58.855 58.200 0.033 0.000 0.936 130 S CB -0.261 62.922 63.200 -0.028 0.000 0.766 130 S HN 0.522 nan 8.310 nan 0.000 0.528 131 R N 0.155 120.677 120.500 0.037 0.000 2.316 131 R HA 0.113 4.453 4.340 0.001 0.000 0.202 131 R C 1.067 177.396 176.300 0.049 0.000 1.029 131 R CA 0.420 56.537 56.100 0.029 0.000 1.018 131 R CB -0.095 30.212 30.300 0.011 0.000 0.888 131 R HN 0.250 nan 8.270 nan 0.000 0.471 132 L N -0.816 120.462 121.223 0.092 0.000 2.341 132 L HA 0.108 4.448 4.340 0.001 0.000 0.214 132 L C 2.263 179.239 176.870 0.177 0.000 1.115 132 L CA 1.114 56.028 54.840 0.124 0.000 0.820 132 L CB -0.663 41.481 42.059 0.142 0.000 0.944 132 L HN 0.180 nan 8.230 nan 0.000 0.452 133 G N 0.927 109.822 108.800 0.158 0.000 2.469 133 G HA2 -0.184 3.776 3.960 0.001 0.000 0.219 133 G HA3 -0.184 3.776 3.960 0.001 0.000 0.219 133 G C -1.402 173.555 174.900 0.095 0.000 1.150 133 G CA 0.593 45.770 45.100 0.127 0.000 0.763 133 G HN 0.326 nan 8.290 nan 0.000 0.561 134 P HA 0.332 nan 4.420 nan 0.000 0.239 134 P C -0.170 177.155 177.300 0.041 0.000 1.880 134 P CA 0.075 63.204 63.100 0.049 0.000 1.088 134 P CB 0.895 32.616 31.700 0.036 0.000 1.721 135 E N -0.678 119.556 120.200 0.057 0.000 2.535 135 E HA 0.099 4.450 4.350 0.001 0.000 0.216 135 E C 0.327 176.961 176.600 0.057 0.000 0.845 135 E CA 0.243 56.676 56.400 0.055 0.000 1.306 135 E CB 0.758 30.497 29.700 0.065 0.000 1.291 135 E HN -0.137 nan 8.360 nan 0.000 0.635 136 V N 0.711 120.666 119.914 0.069 0.000 3.006 136 V HA 0.308 4.429 4.120 0.001 0.000 0.357 136 V C 0.735 176.847 176.094 0.030 0.000 1.377 136 V CA 0.448 62.777 62.300 0.048 0.000 1.198 136 V CB 0.503 32.365 31.823 0.066 0.000 1.216 136 V HN 0.420 nan 8.190 nan 0.000 0.520 137 G N 1.582 110.402 108.800 0.034 0.000 2.249 137 G HA2 -0.256 3.705 3.960 0.001 0.000 0.273 137 G HA3 -0.256 3.705 3.960 0.001 0.000 0.273 137 G C -0.171 174.753 174.900 0.040 0.000 1.036 137 G CA 0.589 45.706 45.100 0.028 0.000 0.824 137 G HN 0.516 nan 8.290 nan 0.000 0.504 138 L N -0.729 120.531 121.223 0.061 0.000 2.346 138 L HA 0.640 4.981 4.340 0.001 0.000 0.276 138 L C 0.292 177.207 176.870 0.075 0.000 1.006 138 L CA -1.271 53.626 54.840 0.095 0.000 0.817 138 L CB 1.845 43.996 42.059 0.153 0.000 1.272 138 L HN 0.169 nan 8.230 nan 0.000 0.421 139 E N 4.310 124.551 120.200 0.070 0.000 2.344 139 E HA 0.137 4.488 4.350 0.001 0.000 0.270 139 E C -1.909 174.694 176.600 0.005 0.000 1.021 139 E CA -1.266 55.154 56.400 0.033 0.000 0.887 139 E CB 1.121 30.839 29.700 0.029 0.000 0.997 139 E HN 0.242 nan 8.360 nan 0.000 0.429 140 P HA -0.247 nan 4.420 nan 0.000 0.214 140 P C 0.585 177.836 177.300 -0.081 0.000 1.169 140 P CA 1.632 64.711 63.100 -0.034 0.000 0.908 140 P CB 0.144 31.832 31.700 -0.021 0.000 0.791 141 E N -0.839 119.322 120.200 -0.066 0.000 2.095 141 E HA -0.316 4.035 4.350 0.001 0.000 0.212 141 E C 2.005 178.516 176.600 -0.149 0.000 1.044 141 E CA 1.835 58.184 56.400 -0.085 0.000 0.857 141 E CB -0.681 28.989 29.700 -0.049 0.000 0.764 141 E HN 0.157 nan 8.360 nan 0.000 0.462 142 A N 1.085 123.823 122.820 -0.136 0.000 1.877 142 A HA -0.175 4.146 4.320 0.001 0.000 0.216 142 A C 2.214 179.377 177.584 -0.701 0.000 1.186 142 A CA 1.262 53.166 52.037 -0.223 0.000 0.620 142 A CB -0.756 18.267 19.000 0.038 0.000 0.822 142 A HN 0.313 nan 8.150 nan 0.000 0.443 143 L N -0.518 120.346 121.223 -0.598 0.000 1.989 143 L HA -0.209 4.132 4.340 0.001 0.000 0.211 143 L C 2.563 179.047 176.870 -0.645 0.000 1.071 143 L CA 1.657 56.029 54.840 -0.781 0.000 0.749 143 L CB -0.318 41.584 42.059 -0.262 0.000 0.890 143 L HN 0.453 nan 8.230 nan 0.000 0.431 144 L N -0.430 120.576 121.223 -0.362 0.000 2.021 144 L HA -0.300 4.041 4.340 0.001 0.000 0.215 144 L C 2.799 179.493 176.870 -0.293 0.000 1.074 144 L CA 1.546 56.232 54.840 -0.257 0.000 0.760 144 L CB -0.756 41.209 42.059 -0.158 0.000 0.889 144 L HN 0.414 nan 8.230 nan 0.000 0.433 145 A N -0.088 122.535 122.820 -0.328 0.000 1.877 145 A HA -0.147 4.173 4.320 0.001 0.000 0.216 145 A C 2.392 179.766 177.584 -0.350 0.000 1.186 145 A CA 1.805 53.681 52.037 -0.269 0.000 0.620 145 A CB -1.383 17.499 19.000 -0.198 0.000 0.822 145 A HN 0.470 nan 8.150 nan 0.000 0.443 146 G N 0.843 109.211 108.800 -0.721 0.000 2.446 146 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 146 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 146 G C 1.514 176.146 174.900 -0.447 0.000 1.168 146 G CA 1.338 45.891 45.100 -0.913 0.000 0.771 146 G HN 0.945 nan 8.290 nan 0.000 0.551 147 I N -1.453 118.867 120.570 -0.416 0.000 3.001 147 I HA 0.290 4.460 4.170 0.001 0.000 0.268 147 I C 2.251 178.315 176.117 -0.088 0.000 1.267 147 I CA 1.159 62.374 61.300 -0.142 0.000 1.472 147 I CB 0.036 37.979 38.000 -0.094 0.000 1.089 147 I HN 0.114 nan 8.210 nan 0.000 0.468 148 A N 0.761 123.507 122.820 -0.124 0.000 2.307 148 A HA 0.080 4.401 4.320 0.001 0.000 0.218 148 A C 0.415 177.970 177.584 -0.048 0.000 1.228 148 A CA 0.040 52.033 52.037 -0.073 0.000 0.857 148 A CB -0.660 18.292 19.000 -0.080 0.000 0.897 148 A HN 0.600 nan 8.150 nan 0.000 0.495 149 D N -0.592 119.783 120.400 -0.042 0.000 2.225 149 D HA 0.367 5.008 4.640 0.001 0.000 0.248 149 D C -1.820 174.495 176.300 0.026 0.000 1.096 149 D CA -1.860 52.141 54.000 0.002 0.000 0.863 149 D CB 1.460 42.281 40.800 0.035 0.000 1.156 149 D HN -0.085 nan 8.370 nan 0.000 0.450 150 P HA -0.110 nan 4.420 nan 0.000 0.216 150 P C 0.918 178.238 177.300 0.033 0.000 1.150 150 P CA 1.458 64.571 63.100 0.023 0.000 0.837 150 P CB 0.098 31.807 31.700 0.016 0.000 0.786 151 A N -0.514 122.332 122.820 0.044 0.000 1.933 151 A HA -0.159 4.162 4.320 0.001 0.000 0.218 151 A C 2.194 179.815 177.584 0.062 0.000 1.175 151 A CA 1.376 53.442 52.037 0.048 0.000 0.628 151 A CB -1.649 17.383 19.000 0.053 0.000 0.814 151 A HN 0.226 nan 8.150 nan 0.000 0.444 152 L N -0.768 120.511 121.223 0.093 0.000 2.056 152 L HA -0.129 4.211 4.340 0.001 0.000 0.207 152 L C 2.287 179.207 176.870 0.083 0.000 1.078 152 L CA 1.956 56.870 54.840 0.123 0.000 0.749 152 L CB -0.299 41.885 42.059 0.207 0.000 0.901 152 L HN 0.276 nan 8.230 nan 0.000 0.433 153 K N -0.238 120.200 120.400 0.062 0.000 2.097 153 K HA -0.219 4.102 4.320 0.001 0.000 0.206 153 K C 2.151 178.766 176.600 0.025 0.000 1.049 153 K CA 1.559 57.871 56.287 0.043 0.000 0.933 153 K CB -0.209 32.309 32.500 0.031 0.000 0.717 153 K HN 0.362 nan 8.250 nan 0.000 0.442 154 E N 0.687 120.900 120.200 0.022 0.000 2.106 154 E HA -0.150 4.200 4.350 0.001 0.000 0.192 154 E C 1.651 178.249 176.600 -0.003 0.000 0.984 154 E CA 1.437 57.843 56.400 0.010 0.000 0.806 154 E CB 0.014 29.721 29.700 0.012 0.000 0.750 154 E HN 0.198 nan 8.360 nan 0.000 0.458 155 T N 1.026 115.581 114.554 0.001 0.000 2.684 155 T HA -0.119 4.231 4.350 0.001 0.000 0.267 155 T C 2.045 176.683 174.700 -0.104 0.000 1.036 155 T CA 1.771 63.854 62.100 -0.028 0.000 1.148 155 T CB -0.263 68.606 68.868 0.003 0.000 0.863 155 T HN 0.056 nan 8.240 nan 0.000 0.436 156 V N 1.125 120.979 119.914 -0.099 0.000 2.407 156 V HA -0.135 3.985 4.120 0.001 0.000 0.248 156 V C 2.522 178.554 176.094 -0.104 0.000 1.055 156 V CA 1.565 63.754 62.300 -0.185 0.000 1.049 156 V CB -0.668 31.136 31.823 -0.032 0.000 0.662 156 V HN 0.290 nan 8.190 nan 0.000 0.455 157 R N 0.220 120.696 120.500 -0.040 0.000 2.081 157 R HA -0.134 4.206 4.340 0.001 0.000 0.235 157 R C 2.471 178.760 176.300 -0.020 0.000 1.131 157 R CA 1.316 57.407 56.100 -0.015 0.000 0.960 157 R CB -0.131 30.166 30.300 -0.005 0.000 0.856 157 R HN 0.372 nan 8.270 nan 0.000 0.436 158 K N 0.351 120.732 120.400 -0.032 0.000 2.057 158 K HA -0.113 4.208 4.320 0.001 0.000 0.206 158 K C 2.050 178.637 176.600 -0.021 0.000 1.050 158 K CA 0.863 57.135 56.287 -0.025 0.000 0.935 158 K CB -0.299 32.189 32.500 -0.021 0.000 0.715 158 K HN 0.209 nan 8.250 nan 0.000 0.439 159 I N 1.080 121.616 120.570 -0.058 0.000 2.087 159 I HA -0.236 3.934 4.170 0.001 0.000 0.240 159 I C 2.445 178.617 176.117 0.093 0.000 1.054 159 I CA 1.992 63.283 61.300 -0.015 0.000 1.311 159 I CB -1.700 36.144 38.000 -0.260 0.000 1.024 159 I HN 0.235 nan 8.210 nan 0.000 0.402 160 G N -0.176 108.675 108.800 0.086 0.000 2.408 160 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 160 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 160 G C 1.598 176.515 174.900 0.028 0.000 1.150 160 G CA 0.461 45.644 45.100 0.138 0.000 0.776 160 G HN 0.460 nan 8.290 nan 0.000 0.542 161 E N 0.463 120.663 120.200 0.000 0.000 2.106 161 E HA -0.082 4.269 4.350 0.001 0.000 0.192 161 E C 1.980 178.541 176.600 -0.064 0.000 0.984 161 E CA 0.916 57.298 56.400 -0.030 0.000 0.806 161 E CB 0.031 29.718 29.700 -0.022 0.000 0.750 161 E HN 0.285 nan 8.360 nan 0.000 0.458 162 D N 0.559 120.925 120.400 -0.055 0.000 2.178 162 D HA -0.123 4.518 4.640 0.001 0.000 0.202 162 D C 1.860 178.043 176.300 -0.195 0.000 0.974 162 D CA 1.063 55.016 54.000 -0.078 0.000 0.841 162 D CB -0.167 40.624 40.800 -0.015 0.000 0.953 162 D HN 0.150 nan 8.370 nan 0.000 0.478 163 A N 0.876 123.512 122.820 -0.306 0.000 1.858 163 A HA -0.153 4.167 4.320 0.001 0.000 0.216 163 A C 2.574 179.872 177.584 -0.477 0.000 1.190 163 A CA 1.253 52.883 52.037 -0.678 0.000 0.617 163 A CB -0.924 17.518 19.000 -0.930 0.000 0.827 163 A HN 0.124 nan 8.150 nan 0.000 0.443 164 V N -0.066 119.690 119.914 -0.264 0.000 2.250 164 V HA -0.339 3.782 4.120 0.001 0.000 0.250 164 V C 3.047 179.030 176.094 -0.186 0.000 1.060 164 V CA 2.313 64.502 62.300 -0.185 0.000 1.030 164 V CB -1.171 30.590 31.823 -0.104 0.000 0.643 164 V HN 0.645 nan 8.190 nan 0.000 0.445 165 A N -0.747 121.979 122.820 -0.157 0.000 2.076 165 A HA -0.189 4.131 4.320 0.001 0.000 0.220 165 A C 2.143 179.645 177.584 -0.135 0.000 1.160 165 A CA 1.572 53.535 52.037 -0.123 0.000 0.653 165 A CB -0.430 18.516 19.000 -0.091 0.000 0.801 165 A HN 0.597 nan 8.150 nan 0.000 0.455 166 R N -1.750 118.632 120.500 -0.197 0.000 2.507 166 R HA 0.291 4.631 4.340 0.001 0.000 0.298 166 R C 1.091 177.261 176.300 -0.217 0.000 0.999 166 R CA 0.462 56.448 56.100 -0.190 0.000 1.082 166 R CB 0.143 30.315 30.300 -0.214 0.000 1.246 166 R HN 0.597 nan 8.270 nan 0.000 0.553 167 G N 1.397 110.064 108.800 -0.223 0.000 2.159 167 G HA2 -0.286 3.674 3.960 0.001 0.000 0.256 167 G HA3 -0.286 3.674 3.960 0.001 0.000 0.256 167 G C 0.185 174.884 174.900 -0.335 0.000 0.977 167 G CA -0.222 44.768 45.100 -0.183 0.000 0.652 167 G HN 0.264 nan 8.290 nan 0.000 0.531 168 I N 1.544 121.732 120.570 -0.635 0.000 2.452 168 I HA 0.537 4.707 4.170 0.001 0.000 0.287 168 I C 0.670 176.322 176.117 -0.774 0.000 1.079 168 I CA -0.483 60.076 61.300 -1.234 0.000 1.387 168 I CB 0.111 37.255 38.000 -1.427 0.000 1.404 168 I HN 0.268 nan 8.210 nan 0.000 0.522 169 F N 4.177 123.509 119.950 -1.029 0.000 2.675 169 F HA 0.928 5.455 4.527 0.001 0.000 0.324 169 F C 0.419 176.019 175.800 -0.333 0.000 1.106 169 F CA -0.772 56.938 58.000 -0.482 0.000 0.970 169 F CB 0.557 39.285 39.000 -0.452 0.000 1.385 169 F HN 0.675 nan 8.300 nan 0.000 0.489 170 G N 0.767 109.525 108.800 -0.070 0.000 2.907 170 G HA2 0.231 4.192 3.960 0.001 0.000 0.242 170 G HA3 0.231 4.192 3.960 0.001 0.000 0.242 170 G C -0.709 174.374 174.900 0.306 0.000 1.448 170 G CA -0.147 44.981 45.100 0.045 0.000 0.911 170 G HN 1.784 nan 8.290 nan 0.000 0.553 171 S N 0.574 116.568 115.700 0.489 0.000 2.572 171 S HA 0.759 5.230 4.470 0.001 0.000 0.274 171 S C -2.831 172.096 174.600 0.545 0.000 1.150 171 S CA -0.241 58.252 58.200 0.488 0.000 0.944 171 S CB 2.468 65.906 63.200 0.398 0.000 1.071 171 S HN 0.795 nan 8.310 nan 0.000 0.479 172 P HA 0.433 nan 4.420 nan 0.000 0.282 172 P C -1.385 176.035 177.300 0.201 0.000 1.249 172 P CA -0.409 62.862 63.100 0.286 0.000 0.806 172 P CB 0.412 32.240 31.700 0.214 0.000 0.984 173 F N 2.747 122.658 119.950 -0.065 0.000 2.518 173 F HA 0.550 5.077 4.527 0.001 0.000 0.323 173 F C -1.362 174.374 175.800 -0.108 0.000 1.129 173 F CA -0.829 57.145 58.000 -0.044 0.000 0.920 173 F CB 1.049 40.015 39.000 -0.056 0.000 1.160 173 F HN 0.091 nan 8.300 nan 0.000 0.440 174 F N 6.304 126.236 119.950 -0.030 0.000 2.495 174 F HA 0.642 5.170 4.527 0.001 0.000 0.327 174 F C -1.035 174.778 175.800 0.021 0.000 1.103 174 F CA -1.031 57.043 58.000 0.122 0.000 0.949 174 F CB 1.790 40.832 39.000 0.070 0.000 1.142 174 F HN 0.251 nan 8.300 nan 0.000 0.457 175 L N 3.915 125.379 121.223 0.401 0.000 2.372 175 L HA 0.703 5.043 4.340 0.001 0.000 0.273 175 L C -1.429 175.598 176.870 0.262 0.000 0.989 175 L CA -0.502 54.504 54.840 0.278 0.000 0.841 175 L CB 1.608 43.864 42.059 0.328 0.000 1.225 175 L HN 0.490 nan 8.230 nan 0.000 0.414 176 V N 4.868 124.914 119.914 0.219 0.000 2.444 176 V HA 0.465 4.586 4.120 0.001 0.000 0.294 176 V C -0.632 175.572 176.094 0.183 0.000 1.022 176 V CA -0.376 62.045 62.300 0.202 0.000 0.850 176 V CB 1.448 33.388 31.823 0.194 0.000 0.992 176 V HN 0.858 nan 8.190 nan 0.000 0.426 177 D N 4.838 125.338 120.400 0.166 0.000 2.701 177 D HA -0.189 4.452 4.640 0.001 0.000 0.235 177 D C 0.573 176.946 176.300 0.121 0.000 1.155 177 D CA 1.400 55.492 54.000 0.153 0.000 0.649 177 D CB -0.678 40.237 40.800 0.192 0.000 1.050 177 D HN 0.957 nan 8.370 nan 0.000 0.425 178 D N -1.757 118.694 120.400 0.087 0.000 3.028 178 D HA -0.225 4.416 4.640 0.001 0.000 0.207 178 D C 0.229 176.494 176.300 -0.058 0.000 1.100 178 D CA 1.452 55.472 54.000 0.034 0.000 0.995 178 D CB -0.740 40.083 40.800 0.037 0.000 1.108 178 D HN 0.540 nan 8.370 nan 0.000 0.421 179 E N 1.425 121.548 120.200 -0.128 0.000 2.115 179 E HA 0.330 4.680 4.350 0.001 0.000 0.282 179 E C -2.513 173.736 176.600 -0.585 0.000 0.987 179 E CA -1.810 54.301 56.400 -0.483 0.000 0.797 179 E CB 1.179 30.349 29.700 -0.882 0.000 1.086 179 E HN -0.029 nan 8.360 nan 0.000 0.397 180 P HA 0.220 nan 4.420 nan 0.000 0.285 180 P C -1.101 175.580 177.300 -1.032 0.000 1.259 180 P CA -0.311 62.425 63.100 -0.606 0.000 0.794 180 P CB 0.462 32.037 31.700 -0.209 0.000 0.940 181 F N 2.269 121.894 119.950 -0.542 0.000 2.553 181 F HA 0.294 4.821 4.527 0.001 0.000 0.335 181 F C -0.274 175.335 175.800 -0.319 0.000 1.148 181 F CA -0.583 57.237 58.000 -0.300 0.000 0.963 181 F CB 1.201 40.121 39.000 -0.133 0.000 1.217 181 F HN 0.309 nan 8.300 nan 0.000 0.441 182 W N 4.895 126.019 121.300 -0.294 0.000 2.335 182 W HA 0.693 5.354 4.660 0.001 0.000 0.307 182 W C -0.097 176.454 176.519 0.053 0.000 1.117 182 W CA -0.816 56.425 57.345 -0.175 0.000 1.228 182 W CB 1.125 30.518 29.460 -0.112 0.000 1.240 182 W HN 0.858 nan 8.180 nan 0.000 0.468 183 G N 5.410 114.212 108.800 0.002 0.000 2.528 183 G HA2 -0.243 3.718 3.960 0.001 0.000 0.681 183 G HA3 -0.243 3.718 3.960 0.001 0.000 0.681 183 G C -0.490 174.544 174.900 0.222 0.000 1.340 183 G CA -0.410 44.624 45.100 -0.110 0.000 0.855 183 G HN 1.029 nan 8.290 nan 0.000 0.649 184 W N 1.393 122.740 121.300 0.078 0.000 2.358 184 W HA -0.051 4.609 4.660 0.001 0.000 0.303 184 W C 1.979 178.531 176.519 0.056 0.000 1.208 184 W CA 2.700 60.147 57.345 0.170 0.000 1.274 184 W CB 0.094 29.710 29.460 0.259 0.000 1.138 184 W HN 0.693 nan 8.180 nan 0.000 0.515 185 D N -0.019 120.262 120.400 -0.199 0.000 2.352 185 D HA -0.031 4.610 4.640 0.001 0.000 0.232 185 D C 0.796 176.910 176.300 -0.311 0.000 1.055 185 D CA 0.501 54.221 54.000 -0.468 0.000 0.891 185 D CB -0.377 40.283 40.800 -0.233 0.000 0.897 185 D HN -0.066 nan 8.370 nan 0.000 0.529 192 E N -0.582 119.637 120.200 0.033 0.000 2.150 192 E HA -0.169 4.182 4.350 0.001 0.000 0.193 192 E C 1.637 178.464 176.600 0.378 0.000 0.985 192 E CA 1.149 57.645 56.400 0.161 0.000 0.814 192 E CB -0.119 29.664 29.700 0.139 0.000 0.752 192 E HN 0.752 nan 8.360 nan 0.000 0.466 193 W N 1.064 122.482 121.300 0.197 0.000 2.355 193 W HA -0.180 4.481 4.660 0.001 0.000 0.309 193 W C 1.734 178.256 176.519 0.004 0.000 1.206 193 W CA 1.115 58.483 57.345 0.038 0.000 1.284 193 W CB -0.252 29.138 29.460 -0.116 0.000 1.145 193 W HN 0.053 nan 8.180 nan 0.000 0.502 194 I N 0.607 121.271 120.570 0.157 0.000 2.252 194 I HA -0.323 3.848 4.170 0.001 0.000 0.245 194 I C 2.660 178.776 176.117 -0.002 0.000 1.102 194 I CA 1.308 62.648 61.300 0.066 0.000 1.385 194 I CB -0.570 37.453 38.000 0.038 0.000 1.064 194 I HN -0.099 nan 8.210 nan 0.000 0.414 195 R N 0.395 120.898 120.500 0.005 0.000 2.075 195 R HA -0.116 4.225 4.340 0.001 0.000 0.232 195 R C 2.359 178.644 176.300 -0.025 0.000 1.126 195 R CA 2.065 58.159 56.100 -0.010 0.000 0.963 195 R CB -0.716 29.579 30.300 -0.007 0.000 0.858 195 R HN 0.482 nan 8.270 nan 0.000 0.435 196 T N -3.208 111.334 114.554 -0.020 0.000 3.043 196 T HA 0.148 4.499 4.350 0.001 0.000 0.263 196 T C 1.534 176.153 174.700 -0.134 0.000 1.094 196 T CA 0.758 62.834 62.100 -0.041 0.000 1.127 196 T CB 0.464 69.359 68.868 0.044 0.000 0.905 196 T HN 0.444 nan 8.240 nan 0.000 0.490 197 G N 0.733 109.395 108.800 -0.230 0.000 2.175 197 G HA2 0.281 4.242 3.960 0.001 0.000 0.244 197 G HA3 0.281 4.242 3.960 0.001 0.000 0.244 197 G C 0.717 175.207 174.900 -0.684 0.000 0.982 197 G CA 0.001 44.911 45.100 -0.316 0.000 0.641 197 G HN 1.894 nan 8.290 nan 0.000 0.527 198 G N -1.903 106.266 108.800 -1.051 0.000 2.539 198 G HA2 0.426 4.387 3.960 0.001 0.000 0.686 198 G HA3 0.426 4.387 3.960 0.001 0.000 0.686 198 G C -0.281 174.100 174.900 -0.866 0.000 1.258 198 G CA 0.186 44.061 45.100 -2.042 0.000 0.846 198 G HN 1.962 nan 8.290 nan 0.000 0.647 199 W N 0.000 120.883 121.300 -0.696 0.000 2.388 199 W HA 0.000 4.661 4.660 0.001 0.000 0.303 199 W CA 0.000 57.231 57.345 -0.190 0.000 1.226 199 W CB 0.000 29.427 29.460 -0.055 0.000 1.126 199 W HN 0.000 nan 8.180 nan 0.000 0.535