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 3f1c_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIYAQILAG XXXXXMGNVS MPKQFLPLNG KPIIVHTVEK FILNTRFDKI DATA SEQUENCE LISSPKEWMN HAEDNIKKYI SDDRIVVIEG GEDRNETIMN GIRFVEKTYG DATA SEQUENCE LTDDDIIVTH DAVRPFLTHR IIEENIDAAL ETGAVDTVIE ALDTIVESSN DATA SEQUENCE HEVITDIPVR DHMYQGQTPQ SFNMKKVFNH YQNLTPEKKQ ILTDACKICL DATA SEQUENCE LAGDDVKLVK GEIFNIKITT PYDLKVANAI IQERI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.044 0.000 1.055 0 S CA 0.000 58.228 58.200 0.047 0.000 1.107 0 S CB 0.000 63.217 63.200 0.028 0.000 0.593 1 L N 3.694 124.970 121.223 0.089 0.000 2.322 1 L HA 0.697 5.037 4.340 -0.001 0.000 0.279 1 L C -0.140 176.792 176.870 0.104 0.000 1.036 1 L CA -0.300 54.571 54.840 0.052 0.000 0.807 1 L CB 1.499 43.603 42.059 0.075 0.000 1.226 1 L HN 0.608 nan 8.230 nan 0.000 0.433 2 I N 3.215 123.758 120.570 -0.045 0.000 2.362 2 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 2 I C -1.064 175.100 176.117 0.079 0.000 0.994 2 I CA -0.560 60.783 61.300 0.073 0.000 1.158 2 I CB 0.998 38.974 38.000 -0.039 0.000 1.315 2 I HN 0.374 nan 8.210 nan 0.000 0.451 3 Y N 4.087 124.559 120.300 0.288 0.000 2.509 3 Y HA 0.767 5.316 4.550 -0.001 0.000 0.341 3 Y C 0.217 176.246 175.900 0.214 0.000 1.038 3 Y CA -0.853 57.389 58.100 0.238 0.000 1.089 3 Y CB 2.096 40.633 38.460 0.128 0.000 1.241 3 Y HN 0.556 nan 8.280 nan 0.000 0.468 4 A N 2.135 124.980 122.820 0.041 0.000 2.350 4 A HA 0.676 4.995 4.320 -0.001 0.000 0.324 4 A C -1.265 176.205 177.584 -0.190 0.000 1.118 4 A CA -0.746 51.113 52.037 -0.296 0.000 0.783 4 A CB 1.498 19.889 19.000 -1.014 0.000 1.236 4 A HN 0.725 nan 8.150 nan 0.000 0.457 5 Q N 2.032 121.728 119.800 -0.173 0.000 2.309 5 Q HA 0.607 4.946 4.340 -0.001 0.000 0.270 5 Q C -1.738 174.134 176.000 -0.214 0.000 1.023 5 Q CA -0.331 55.387 55.803 -0.142 0.000 0.758 5 Q CB 1.164 29.888 28.738 -0.023 0.000 1.247 5 Q HN 0.728 nan 8.270 nan 0.000 0.455 6 I N 5.856 126.270 120.570 -0.260 0.000 2.339 6 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 6 I C -0.981 175.042 176.117 -0.156 0.000 0.994 6 I CA -0.831 60.322 61.300 -0.245 0.000 1.191 6 I CB 0.760 38.569 38.000 -0.317 0.000 1.343 6 I HN 0.474 nan 8.210 nan 0.000 0.458 7 L N 4.983 126.124 121.223 -0.136 0.000 2.469 7 L HA 1.057 5.397 4.340 -0.001 0.000 0.256 7 L C -0.739 176.050 176.870 -0.136 0.000 1.006 7 L CA -1.032 53.737 54.840 -0.118 0.000 0.832 7 L CB 1.704 43.714 42.059 -0.082 0.000 1.421 7 L HN 0.567 nan 8.230 nan 0.000 0.410 8 A N -0.187 122.553 122.820 -0.134 0.000 2.540 8 A HA 0.940 5.259 4.320 -0.001 0.000 0.297 8 A C -0.071 177.443 177.584 -0.118 0.000 1.056 8 A CA 0.074 52.026 52.037 -0.141 0.000 0.700 8 A CB 1.001 19.888 19.000 -0.189 0.000 1.280 8 A HN 2.366 nan 8.150 nan 0.000 0.398 16 G N 3.708 112.515 108.800 0.013 0.000 2.258 16 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.274 16 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.274 16 G C 0.632 175.548 174.900 0.027 0.000 1.021 16 G CA 0.879 45.989 45.100 0.018 0.000 0.798 16 G HN 1.372 nan 8.290 nan 0.000 0.507 17 N N -2.758 115.958 118.700 0.027 0.000 2.828 17 N HA -0.326 4.414 4.740 -0.001 0.000 0.248 17 N C 1.349 176.901 175.510 0.070 0.000 1.044 17 N CA 1.928 55.002 53.050 0.040 0.000 0.851 17 N CB -0.913 37.595 38.487 0.036 0.000 1.136 17 N HN 1.415 nan 8.380 nan 0.000 0.572 18 V N -3.191 116.768 119.914 0.075 0.000 3.572 18 V HA 0.264 4.383 4.120 -0.001 0.000 0.260 18 V C 1.102 177.287 176.094 0.153 0.000 1.324 18 V CA 0.699 63.067 62.300 0.113 0.000 1.068 18 V CB 0.550 32.422 31.823 0.081 0.000 0.837 18 V HN 0.344 nan 8.190 nan 0.000 0.450 19 S N 1.632 117.386 115.700 0.090 0.000 2.579 19 S HA 0.385 4.854 4.470 -0.001 0.000 0.275 19 S C 0.076 174.685 174.600 0.015 0.000 1.345 19 S CA -0.317 57.919 58.200 0.060 0.000 1.031 19 S CB 0.604 63.807 63.200 0.006 0.000 0.892 19 S HN 0.613 nan 8.310 nan 0.000 0.529 20 M N 2.216 121.779 119.600 -0.060 0.000 2.252 20 M HA 0.206 4.685 4.480 -0.001 0.000 0.348 20 M C -2.370 173.654 176.300 -0.460 0.000 1.334 20 M CA -1.426 53.620 55.300 -0.422 0.000 1.071 20 M CB 0.039 32.409 32.600 -0.382 0.000 1.763 20 M HN 0.418 nan 8.290 nan 0.000 0.452 21 P HA -0.015 nan 4.420 nan 0.000 0.262 21 P C -0.475 176.522 177.300 -0.506 0.000 1.182 21 P CA 0.427 63.161 63.100 -0.610 0.000 0.761 21 P CB 0.332 31.470 31.700 -0.937 0.000 0.795 22 K N 2.550 122.749 120.400 -0.335 0.000 2.362 22 K HA -0.160 4.159 4.320 -0.001 0.000 0.200 22 K C 1.753 178.220 176.600 -0.221 0.000 1.046 22 K CA 0.932 57.085 56.287 -0.223 0.000 0.952 22 K CB 0.050 32.457 32.500 -0.155 0.000 0.753 22 K HN 0.609 nan 8.250 nan 0.000 0.466 23 Q N -0.118 119.474 119.800 -0.346 0.000 2.436 23 Q HA -0.096 4.243 4.340 -0.001 0.000 0.209 23 Q C 1.007 176.925 176.000 -0.137 0.000 0.965 23 Q CA 1.056 56.691 55.803 -0.281 0.000 0.910 23 Q CB -0.075 28.448 28.738 -0.359 0.000 0.980 23 Q HN 0.248 nan 8.270 nan 0.000 0.491 24 F N 0.651 120.533 119.950 -0.114 0.000 2.743 24 F HA 0.204 4.730 4.527 -0.001 0.000 0.297 24 F C 0.655 176.429 175.800 -0.044 0.000 1.131 24 F CA -0.941 57.024 58.000 -0.058 0.000 1.426 24 F CB -0.161 38.788 39.000 -0.084 0.000 1.116 24 F HN -0.021 nan 8.300 nan 0.000 0.583 25 L N 1.959 123.232 121.223 0.083 0.000 2.453 25 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 25 L C -2.033 174.863 176.870 0.043 0.000 1.182 25 L CA -1.899 52.966 54.840 0.041 0.000 0.858 25 L CB -0.486 41.568 42.059 -0.009 0.000 1.120 25 L HN -0.179 nan 8.230 nan 0.000 0.474 26 P HA 0.280 nan 4.420 nan 0.000 0.275 26 P C -1.164 176.159 177.300 0.038 0.000 1.228 26 P CA -0.368 62.762 63.100 0.051 0.000 0.786 26 P CB 0.871 32.606 31.700 0.058 0.000 0.927 27 L N 3.265 124.529 121.223 0.068 0.000 2.491 27 L HA 0.475 4.814 4.340 -0.001 0.000 0.267 27 L C -0.303 176.643 176.870 0.126 0.000 0.971 27 L CA -0.353 54.500 54.840 0.023 0.000 0.857 27 L CB 0.667 42.626 42.059 -0.167 0.000 1.226 27 L HN 0.320 nan 8.230 nan 0.000 0.408 28 N N 4.208 122.959 118.700 0.085 0.000 2.714 28 N HA -0.170 4.569 4.740 -0.001 0.000 0.252 28 N C 0.929 176.510 175.510 0.119 0.000 1.014 28 N CA 1.910 55.022 53.050 0.104 0.000 0.735 28 N CB -0.879 37.682 38.487 0.122 0.000 0.924 28 N HN 1.448 nan 8.380 nan 0.000 0.540 29 G N -1.275 107.584 108.800 0.098 0.000 2.176 29 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.253 29 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.253 29 G C -0.153 174.800 174.900 0.089 0.000 0.979 29 G CA 0.907 46.063 45.100 0.092 0.000 0.641 29 G HN 1.011 nan 8.290 nan 0.000 0.530 30 K N -0.735 119.699 120.400 0.057 0.000 2.527 30 K HA 0.715 5.034 4.320 -0.001 0.000 0.260 30 K C -3.356 173.188 176.600 -0.095 0.000 0.937 30 K CA -2.341 53.869 56.287 -0.129 0.000 0.826 30 K CB 2.325 34.610 32.500 -0.359 0.000 1.359 30 K HN -0.044 nan 8.250 nan 0.000 0.434 31 P HA 0.007 nan 4.420 nan 0.000 0.265 31 P C 0.338 177.662 177.300 0.041 0.000 1.187 31 P CA 0.000 63.072 63.100 -0.047 0.000 0.766 31 P CB 0.367 32.032 31.700 -0.058 0.000 0.820 32 I N 2.805 123.415 120.570 0.067 0.000 2.194 32 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 32 I C 2.153 178.283 176.117 0.022 0.000 1.093 32 I CA 1.448 62.767 61.300 0.032 0.000 1.355 32 I CB -0.468 37.483 38.000 -0.081 0.000 1.046 32 I HN 0.373 nan 8.210 nan 0.000 0.413 33 I N 0.374 120.946 120.570 0.002 0.000 2.248 33 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 33 I C 2.295 178.411 176.117 -0.002 0.000 1.107 33 I CA 1.683 62.984 61.300 0.000 0.000 1.373 33 I CB -0.210 37.820 38.000 0.050 0.000 1.055 33 I HN -0.033 nan 8.210 nan 0.000 0.418 34 V N 0.690 120.566 119.914 -0.063 0.000 2.307 34 V HA -0.300 3.820 4.120 -0.001 0.000 0.245 34 V C 2.525 178.554 176.094 -0.109 0.000 1.045 34 V CA 2.145 64.359 62.300 -0.143 0.000 1.024 34 V CB -1.186 30.401 31.823 -0.393 0.000 0.651 34 V HN 0.477 nan 8.190 nan 0.000 0.449 35 H N 0.429 119.438 119.070 -0.101 0.000 2.321 35 H HA -0.184 4.372 4.556 -0.001 0.000 0.295 35 H C 2.484 177.792 175.328 -0.032 0.000 1.102 35 H CA 2.241 58.240 56.048 -0.082 0.000 1.266 35 H CB -0.556 29.110 29.762 -0.160 0.000 1.363 35 H HN 0.428 nan 8.280 nan 0.000 0.492 36 T N 0.682 115.307 114.554 0.118 0.000 2.737 36 T HA -0.075 4.274 4.350 -0.001 0.000 0.265 36 T C 2.464 177.317 174.700 0.255 0.000 1.038 36 T CA 1.188 63.391 62.100 0.171 0.000 1.144 36 T CB -0.450 68.506 68.868 0.146 0.000 0.866 36 T HN 0.080 nan 8.240 nan 0.000 0.434 37 V N 1.547 121.549 119.914 0.147 0.000 2.407 37 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 37 V C 2.491 178.690 176.094 0.176 0.000 1.055 37 V CA 1.547 63.930 62.300 0.138 0.000 1.049 37 V CB -0.620 31.227 31.823 0.039 0.000 0.662 37 V HN 0.537 nan 8.190 nan 0.000 0.455 38 E N -0.071 120.200 120.200 0.119 0.000 2.085 38 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 38 E C 2.266 178.947 176.600 0.134 0.000 0.994 38 E CA 1.438 57.899 56.400 0.102 0.000 0.801 38 E CB -0.123 29.609 29.700 0.053 0.000 0.743 38 E HN 0.452 nan 8.360 nan 0.000 0.453 39 K N -0.047 120.433 120.400 0.133 0.000 2.097 39 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 39 K C 1.656 178.267 176.600 0.018 0.000 1.049 39 K CA 1.205 57.524 56.287 0.054 0.000 0.933 39 K CB -0.199 32.256 32.500 -0.075 0.000 0.717 39 K HN 0.076 nan 8.250 nan 0.000 0.442 40 F N -0.265 119.726 119.950 0.068 0.000 2.234 40 F HA 0.017 4.543 4.527 -0.001 0.000 0.296 40 F C 1.871 177.768 175.800 0.161 0.000 1.089 40 F CA 0.654 58.702 58.000 0.078 0.000 1.343 40 F CB -0.204 38.695 39.000 -0.168 0.000 1.040 40 F HN -0.088 nan 8.300 nan 0.000 0.498 41 I N -0.202 120.523 120.570 0.258 0.000 2.394 41 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 41 I C 2.051 178.254 176.117 0.144 0.000 1.136 41 I CA 1.128 62.536 61.300 0.179 0.000 1.425 41 I CB -0.325 37.748 38.000 0.122 0.000 1.079 41 I HN 0.084 nan 8.210 nan 0.000 0.425 42 L N -0.134 121.167 121.223 0.130 0.000 2.362 42 L HA -0.131 4.208 4.340 -0.001 0.000 0.219 42 L C 1.092 177.987 176.870 0.042 0.000 1.134 42 L CA 0.408 55.291 54.840 0.072 0.000 0.807 42 L CB -0.604 41.506 42.059 0.085 0.000 0.927 42 L HN 0.280 nan 8.230 nan 0.000 0.447 43 N N 0.127 118.897 118.700 0.118 0.000 2.408 43 N HA -0.029 4.710 4.740 -0.001 0.000 0.257 43 N C 0.884 176.427 175.510 0.055 0.000 1.064 43 N CA 0.167 53.253 53.050 0.059 0.000 0.952 43 N CB 1.606 40.140 38.487 0.078 0.000 1.093 43 N HN -0.133 nan 8.380 nan 0.000 0.490 44 T N 2.939 117.472 114.554 -0.035 0.000 3.085 44 T HA 0.092 4.441 4.350 -0.001 0.000 0.263 44 T C 1.452 176.103 174.700 -0.081 0.000 1.127 44 T CA 0.931 63.011 62.100 -0.033 0.000 1.103 44 T CB 0.143 68.984 68.868 -0.045 0.000 0.921 44 T HN 0.531 nan 8.240 nan 0.000 0.510 45 R N -0.536 119.848 120.500 -0.193 0.000 2.236 45 R HA 0.176 4.515 4.340 -0.001 0.000 0.208 45 R C 0.041 176.166 176.300 -0.292 0.000 1.036 45 R CA 0.136 56.076 56.100 -0.265 0.000 1.001 45 R CB -0.072 30.026 30.300 -0.336 0.000 0.896 45 R HN 0.384 nan 8.270 nan 0.000 0.464 46 F N 1.245 121.171 119.950 -0.040 0.000 2.484 46 F HA -0.022 4.505 4.527 -0.001 0.000 0.360 46 F C 1.420 177.130 175.800 -0.150 0.000 1.101 46 F CA -0.045 57.913 58.000 -0.071 0.000 1.251 46 F CB 0.740 39.750 39.000 0.016 0.000 1.132 46 F HN -0.075 nan 8.300 nan 0.000 0.570 47 D N 1.636 121.974 120.400 -0.103 0.000 2.259 47 D HA 0.042 4.681 4.640 -0.001 0.000 0.216 47 D C 0.225 176.357 176.300 -0.280 0.000 0.961 47 D CA 1.105 54.941 54.000 -0.273 0.000 0.878 47 D CB 0.328 40.835 40.800 -0.489 0.000 1.009 47 D HN 0.330 nan 8.370 nan 0.000 0.490 48 K N 0.145 120.338 120.400 -0.345 0.000 2.464 48 K HA 0.508 4.827 4.320 -0.001 0.000 0.253 48 K C -0.977 175.620 176.600 -0.006 0.000 0.933 48 K CA -0.309 55.909 56.287 -0.114 0.000 0.801 48 K CB 2.939 35.416 32.500 -0.039 0.000 1.271 48 K HN -0.171 nan 8.250 nan 0.000 0.430 49 I N 4.579 125.138 120.570 -0.018 0.000 2.371 49 I HA 0.275 4.444 4.170 -0.001 0.000 0.282 49 I C -0.751 175.325 176.117 -0.068 0.000 1.031 49 I CA -0.571 60.657 61.300 -0.119 0.000 1.180 49 I CB 0.568 38.477 38.000 -0.153 0.000 1.336 49 I HN 0.271 nan 8.210 nan 0.000 0.467 50 L N 6.743 127.932 121.223 -0.056 0.000 2.331 50 L HA 0.457 4.797 4.340 -0.001 0.000 0.278 50 L C -0.451 176.343 176.870 -0.127 0.000 1.106 50 L CA -0.487 54.318 54.840 -0.059 0.000 0.824 50 L CB 0.694 42.742 42.059 -0.020 0.000 1.142 50 L HN 0.435 nan 8.230 nan 0.000 0.443 51 I N 2.117 122.619 120.570 -0.113 0.000 2.355 51 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 51 I C 0.180 176.245 176.117 -0.088 0.000 0.999 51 I CA 0.449 61.688 61.300 -0.102 0.000 1.163 51 I CB 1.778 39.741 38.000 -0.061 0.000 1.316 51 I HN 0.519 nan 8.210 nan 0.000 0.454 52 S N 3.796 119.443 115.700 -0.088 0.000 2.525 52 S HA 0.625 5.094 4.470 -0.001 0.000 0.278 52 S C -0.247 174.332 174.600 -0.036 0.000 1.234 52 S CA -0.401 57.757 58.200 -0.070 0.000 1.058 52 S CB 1.147 64.304 63.200 -0.071 0.000 0.983 52 S HN 0.613 nan 8.310 nan 0.000 0.495 53 S N 3.271 118.974 115.700 0.006 0.000 2.540 53 S HA 0.620 5.089 4.470 -0.001 0.000 0.275 53 S C -2.954 171.704 174.600 0.097 0.000 1.123 53 S CA -1.742 56.504 58.200 0.078 0.000 0.907 53 S CB 1.238 64.543 63.200 0.176 0.000 1.081 53 S HN 0.377 nan 8.310 nan 0.000 0.476 54 P HA 0.130 nan 4.420 nan 0.000 0.267 54 P C 0.326 177.728 177.300 0.169 0.000 1.200 54 P CA -0.096 63.101 63.100 0.161 0.000 0.772 54 P CB 0.542 32.387 31.700 0.242 0.000 0.855 55 K N 2.293 122.750 120.400 0.095 0.000 2.074 55 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 55 K C 1.851 178.464 176.600 0.023 0.000 1.048 55 K CA 1.812 58.130 56.287 0.052 0.000 0.926 55 K CB -0.093 32.422 32.500 0.024 0.000 0.713 55 K HN 0.511 nan 8.250 nan 0.000 0.444 56 E N -0.775 119.411 120.200 -0.023 0.000 2.347 56 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 56 E C 0.998 177.378 176.600 -0.366 0.000 1.008 56 E CA 1.016 57.286 56.400 -0.217 0.000 0.852 56 E CB -0.308 29.204 29.700 -0.314 0.000 0.783 56 E HN 0.526 nan 8.360 nan 0.000 0.505 57 W N 0.335 121.703 121.300 0.112 0.000 3.220 57 W HA 0.396 5.056 4.660 -0.001 0.000 0.328 57 W C 2.169 178.803 176.519 0.192 0.000 1.205 57 W CA -0.538 56.927 57.345 0.201 0.000 1.773 57 W CB 0.073 29.758 29.460 0.376 0.000 1.086 57 W HN -0.090 nan 8.180 nan 0.000 0.622 58 M N 0.281 120.032 119.600 0.251 0.000 2.080 58 M HA -0.256 4.224 4.480 -0.001 0.000 0.260 58 M C 1.866 178.237 176.300 0.119 0.000 1.068 58 M CA 1.835 57.234 55.300 0.165 0.000 1.109 58 M CB -0.663 31.986 32.600 0.083 0.000 1.342 58 M HN 0.083 nan 8.290 nan 0.000 0.405 59 N N -1.017 117.729 118.700 0.078 0.000 2.120 59 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 59 N C 1.703 177.245 175.510 0.055 0.000 1.024 59 N CA 1.420 54.495 53.050 0.043 0.000 0.852 59 N CB -0.263 38.231 38.487 0.011 0.000 1.003 59 N HN 0.404 nan 8.380 nan 0.000 0.424 60 H N 1.063 120.136 119.070 0.006 0.000 2.326 60 H HA 0.042 4.598 4.556 -0.001 0.000 0.301 60 H C 1.995 177.256 175.328 -0.112 0.000 1.081 60 H CA 1.847 57.865 56.048 -0.049 0.000 1.334 60 H CB -0.264 29.497 29.762 -0.002 0.000 1.385 60 H HN 0.201 nan 8.280 nan 0.000 0.504 61 A N 1.135 123.913 122.820 -0.070 0.000 1.883 61 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 61 A C 2.291 179.849 177.584 -0.043 0.000 1.186 61 A CA 2.066 54.102 52.037 -0.003 0.000 0.624 61 A CB -0.680 18.510 19.000 0.317 0.000 0.822 61 A HN 0.847 nan 8.150 nan 0.000 0.444 62 E N -0.751 119.442 120.200 -0.012 0.000 2.106 62 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 62 E C 0.934 177.510 176.600 -0.040 0.000 0.984 62 E CA 1.193 57.586 56.400 -0.012 0.000 0.806 62 E CB -0.430 29.275 29.700 0.007 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.458 63 D N 0.896 121.251 120.400 -0.076 0.000 2.183 63 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 63 D C 1.751 177.987 176.300 -0.106 0.000 0.969 63 D CA 1.101 55.054 54.000 -0.078 0.000 0.842 63 D CB -0.257 40.504 40.800 -0.066 0.000 0.957 63 D HN 0.225 nan 8.370 nan 0.000 0.484 64 N N 0.683 119.255 118.700 -0.214 0.000 2.135 64 N HA -0.060 4.680 4.740 -0.001 0.000 0.186 64 N C 1.868 177.408 175.510 0.050 0.000 1.027 64 N CA 0.720 53.669 53.050 -0.168 0.000 0.849 64 N CB -0.100 38.080 38.487 -0.512 0.000 1.002 64 N HN 0.053 nan 8.380 nan 0.000 0.425 65 I N 0.432 121.011 120.570 0.015 0.000 2.226 65 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 65 I C 2.119 178.289 176.117 0.088 0.000 1.100 65 I CA 1.054 62.398 61.300 0.074 0.000 1.374 65 I CB -0.215 37.810 38.000 0.040 0.000 1.057 65 I HN 0.178 nan 8.210 nan 0.000 0.413 66 K N 1.215 121.636 120.400 0.036 0.000 2.209 66 K HA -0.207 4.113 4.320 -0.001 0.000 0.204 66 K C 2.023 178.620 176.600 -0.006 0.000 1.048 66 K CA 1.487 57.784 56.287 0.017 0.000 0.940 66 K CB -0.112 32.388 32.500 -0.001 0.000 0.729 66 K HN 0.442 nan 8.250 nan 0.000 0.451 67 K N -0.757 119.623 120.400 -0.033 0.000 2.296 67 K HA -0.100 4.219 4.320 -0.001 0.000 0.200 67 K C 1.167 177.616 176.600 -0.252 0.000 1.048 67 K CA 1.223 57.414 56.287 -0.159 0.000 0.966 67 K CB -0.025 32.331 32.500 -0.239 0.000 0.754 67 K HN 0.109 nan 8.250 nan 0.000 0.466 68 Y N 0.741 121.022 120.300 -0.032 0.000 2.522 68 Y HA 0.369 4.919 4.550 -0.001 0.000 0.277 68 Y C 0.564 176.451 175.900 -0.022 0.000 1.104 68 Y CA -0.408 57.674 58.100 -0.031 0.000 1.260 68 Y CB 0.772 39.207 38.460 -0.043 0.000 1.151 68 Y HN -0.118 nan 8.280 nan 0.000 0.539 69 I N -0.004 120.646 120.570 0.134 0.000 2.466 69 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 69 I C -0.227 175.919 176.117 0.049 0.000 1.026 69 I CA -0.534 60.813 61.300 0.080 0.000 1.078 69 I CB 1.922 39.967 38.000 0.075 0.000 1.249 69 I HN -0.151 nan 8.210 nan 0.000 0.429 70 S N 2.018 117.739 115.700 0.036 0.000 2.481 70 S HA 0.247 4.716 4.470 -0.001 0.000 0.243 70 S C -0.153 174.465 174.600 0.029 0.000 1.152 70 S CA -0.735 57.480 58.200 0.025 0.000 1.168 70 S CB -0.379 62.830 63.200 0.014 0.000 0.835 70 S HN 0.560 nan 8.310 nan 0.000 0.474 71 D N 1.469 121.891 120.400 0.036 0.000 2.256 71 D HA 0.166 4.806 4.640 -0.001 0.000 0.250 71 D C 0.293 176.616 176.300 0.038 0.000 1.093 71 D CA -0.116 53.907 54.000 0.038 0.000 0.882 71 D CB 1.712 42.540 40.800 0.047 0.000 1.185 71 D HN 0.120 nan 8.370 nan 0.000 0.437 72 D N 1.745 122.166 120.400 0.036 0.000 2.224 72 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 72 D C 1.740 178.068 176.300 0.048 0.000 0.965 72 D CA 0.768 54.792 54.000 0.040 0.000 0.852 72 D CB 0.271 41.092 40.800 0.035 0.000 0.947 72 D HN 0.470 nan 8.370 nan 0.000 0.494 73 R N 0.131 120.655 120.500 0.040 0.000 2.320 73 R HA 0.125 4.464 4.340 -0.001 0.000 0.211 73 R C 0.251 176.577 176.300 0.044 0.000 0.931 73 R CA -0.085 56.036 56.100 0.035 0.000 1.071 73 R CB -0.441 29.866 30.300 0.011 0.000 1.025 73 R HN 0.157 nan 8.270 nan 0.000 0.495 74 I N 1.948 122.544 120.570 0.044 0.000 2.379 74 I HA 0.080 4.249 4.170 -0.001 0.000 0.290 74 I C -0.379 175.770 176.117 0.053 0.000 1.063 74 I CA -0.439 60.880 61.300 0.032 0.000 1.351 74 I CB 1.659 39.674 38.000 0.025 0.000 1.410 74 I HN -0.137 nan 8.210 nan 0.000 0.505 75 V N 8.199 128.141 119.914 0.047 0.000 2.531 75 V HA 0.396 4.515 4.120 -0.001 0.000 0.301 75 V C -0.382 175.676 176.094 -0.059 0.000 1.034 75 V CA -0.541 61.783 62.300 0.040 0.000 0.865 75 V CB 2.157 34.074 31.823 0.157 0.000 0.995 75 V HN 0.375 nan 8.190 nan 0.000 0.424 76 V N 8.583 128.462 119.914 -0.058 0.000 2.432 76 V HA 0.429 4.548 4.120 -0.001 0.000 0.271 76 V C 0.336 176.333 176.094 -0.162 0.000 1.046 76 V CA 0.016 62.270 62.300 -0.076 0.000 0.945 76 V CB 0.926 32.744 31.823 -0.009 0.000 0.992 76 V HN 0.795 nan 8.190 nan 0.000 0.471 77 I N 1.322 121.760 120.570 -0.219 0.000 3.023 77 I HA 0.699 4.868 4.170 -0.001 0.000 0.312 77 I C -0.106 175.933 176.117 -0.131 0.000 1.056 77 I CA -0.974 60.152 61.300 -0.289 0.000 1.033 77 I CB 1.904 39.572 38.000 -0.554 0.000 1.233 77 I HN 0.491 nan 8.210 nan 0.000 0.462 78 E N 1.458 121.600 120.200 -0.096 0.000 2.259 78 E HA 0.433 4.783 4.350 -0.001 0.000 0.281 78 E C -0.032 176.555 176.600 -0.021 0.000 1.027 78 E CA -0.480 55.904 56.400 -0.027 0.000 0.838 78 E CB 1.416 31.114 29.700 -0.003 0.000 1.066 78 E HN 0.890 nan 8.360 nan 0.000 0.401 79 G N 2.124 110.923 108.800 -0.002 0.000 2.616 79 G HA2 0.464 4.423 3.960 -0.001 0.000 0.268 79 G HA3 0.464 4.423 3.960 -0.001 0.000 0.268 79 G C 0.014 174.917 174.900 0.005 0.000 1.213 79 G CA -0.044 45.053 45.100 -0.005 0.000 0.926 79 G HN 0.582 nan 8.290 nan 0.000 0.523 80 G N -1.425 107.374 108.800 -0.001 0.000 2.887 80 G HA2 0.463 4.422 3.960 -0.001 0.000 0.277 80 G HA3 0.463 4.422 3.960 -0.001 0.000 0.277 80 G C 0.293 175.197 174.900 0.006 0.000 1.346 80 G CA -0.151 44.953 45.100 0.006 0.000 1.058 80 G HN 0.462 nan 8.290 nan 0.000 0.535 81 E N -0.697 119.510 120.200 0.012 0.000 2.051 81 E HA 0.033 4.382 4.350 -0.001 0.000 0.189 81 E C 0.710 177.314 176.600 0.007 0.000 0.979 81 E CA 0.361 56.769 56.400 0.014 0.000 0.803 81 E CB 0.116 29.829 29.700 0.021 0.000 0.761 81 E HN 0.415 nan 8.360 nan 0.000 0.451 82 D N -0.592 119.811 120.400 0.006 0.000 2.329 82 D HA 0.038 4.677 4.640 -0.001 0.000 0.246 82 D C 0.995 177.278 176.300 -0.028 0.000 1.111 82 D CA -0.070 53.929 54.000 -0.001 0.000 0.941 82 D CB 0.861 41.672 40.800 0.019 0.000 1.169 82 D HN -0.083 nan 8.370 nan 0.000 0.441 83 R N 1.759 122.241 120.500 -0.031 0.000 2.096 83 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 83 R C 1.380 177.630 176.300 -0.084 0.000 1.127 83 R CA 1.050 57.123 56.100 -0.044 0.000 0.968 83 R CB 0.042 30.326 30.300 -0.027 0.000 0.861 83 R HN 0.419 nan 8.270 nan 0.000 0.440 84 N N 0.820 119.449 118.700 -0.119 0.000 2.084 84 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 84 N C 1.554 176.826 175.510 -0.396 0.000 1.030 84 N CA 1.173 54.049 53.050 -0.290 0.000 0.849 84 N CB -0.290 38.010 38.487 -0.312 0.000 1.012 84 N HN 0.229 nan 8.380 nan 0.000 0.423 85 E N 0.318 120.369 120.200 -0.249 0.000 2.118 85 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 85 E C 1.786 178.329 176.600 -0.095 0.000 0.992 85 E CA 0.991 57.296 56.400 -0.157 0.000 0.804 85 E CB -0.478 29.207 29.700 -0.025 0.000 0.741 85 E HN 0.400 nan 8.360 nan 0.000 0.458 86 T N 1.613 116.121 114.554 -0.076 0.000 2.746 86 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 86 T C 2.127 176.798 174.700 -0.048 0.000 1.039 86 T CA 0.989 63.060 62.100 -0.048 0.000 1.142 86 T CB -0.202 68.640 68.868 -0.044 0.000 0.866 86 T HN 0.133 nan 8.240 nan 0.000 0.444 87 I N 0.829 121.352 120.570 -0.078 0.000 2.179 87 I HA -0.182 3.988 4.170 -0.001 0.000 0.242 87 I C 2.481 178.583 176.117 -0.026 0.000 1.088 87 I CA 1.023 62.291 61.300 -0.054 0.000 1.357 87 I CB -0.369 37.579 38.000 -0.087 0.000 1.051 87 I HN 0.200 nan 8.210 nan 0.000 0.409 88 M N 0.112 119.665 119.600 -0.078 0.000 2.159 88 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 88 M C 1.865 178.260 176.300 0.158 0.000 1.063 88 M CA 1.704 57.048 55.300 0.074 0.000 1.110 88 M CB -1.738 30.821 32.600 -0.067 0.000 1.374 88 M HN 0.228 nan 8.290 nan 0.000 0.411 89 N N 0.457 119.201 118.700 0.074 0.000 2.309 89 N HA -0.059 4.681 4.740 -0.001 0.000 0.182 89 N C 1.808 177.375 175.510 0.095 0.000 1.018 89 N CA 1.422 54.522 53.050 0.082 0.000 0.876 89 N CB -0.491 38.020 38.487 0.042 0.000 0.972 89 N HN 0.483 nan 8.380 nan 0.000 0.434 90 G N 0.176 109.017 108.800 0.068 0.000 2.403 90 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.216 90 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.216 90 G C 1.463 176.421 174.900 0.096 0.000 1.154 90 G CA 0.288 45.438 45.100 0.084 0.000 0.784 90 G HN 0.245 nan 8.290 nan 0.000 0.538 91 I N 0.024 120.627 120.570 0.054 0.000 2.286 91 I HA -0.070 4.099 4.170 -0.001 0.000 0.245 91 I C 2.923 178.970 176.117 -0.117 0.000 1.104 91 I CA 0.687 61.962 61.300 -0.041 0.000 1.397 91 I CB -0.165 37.831 38.000 -0.008 0.000 1.072 91 I HN 0.032 nan 8.210 nan 0.000 0.417 92 R N 0.034 120.508 120.500 -0.044 0.000 2.148 92 R HA -0.160 4.180 4.340 -0.001 0.000 0.227 92 R C 2.269 178.565 176.300 -0.006 0.000 1.103 92 R CA 1.408 57.474 56.100 -0.055 0.000 0.983 92 R CB -0.342 29.989 30.300 0.052 0.000 0.874 92 R HN 0.309 nan 8.270 nan 0.000 0.451 93 F N 0.634 120.542 119.950 -0.070 0.000 2.128 93 F HA -0.161 4.365 4.527 -0.001 0.000 0.295 93 F C 2.034 177.779 175.800 -0.093 0.000 1.100 93 F CA 1.072 59.032 58.000 -0.066 0.000 1.260 93 F CB -0.092 38.898 39.000 -0.017 0.000 1.009 93 F HN -0.293 nan 8.300 nan 0.000 0.476 94 V N 0.699 120.585 119.914 -0.047 0.000 2.343 94 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 94 V C 2.309 178.295 176.094 -0.181 0.000 1.051 94 V CA 2.247 64.495 62.300 -0.087 0.000 1.036 94 V CB -0.761 30.895 31.823 -0.278 0.000 0.654 94 V HN 0.429 nan 8.190 nan 0.000 0.451 95 E N 1.020 121.097 120.200 -0.205 0.000 2.051 95 E HA -0.282 4.068 4.350 -0.001 0.000 0.192 95 E C 2.230 178.702 176.600 -0.213 0.000 0.991 95 E CA 2.150 58.433 56.400 -0.195 0.000 0.799 95 E CB -0.363 29.205 29.700 -0.221 0.000 0.748 95 E HN 0.578 nan 8.360 nan 0.000 0.449 96 K N -0.982 119.259 120.400 -0.265 0.000 2.057 96 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 96 K C 1.819 178.190 176.600 -0.381 0.000 1.050 96 K CA 1.845 57.969 56.287 -0.272 0.000 0.935 96 K CB -0.130 32.228 32.500 -0.235 0.000 0.715 96 K HN 0.184 nan 8.250 nan 0.000 0.439 97 T N -0.719 113.441 114.554 -0.657 0.000 2.901 97 T HA -0.007 4.343 4.350 -0.001 0.000 0.252 97 T C 1.037 175.303 174.700 -0.723 0.000 1.035 97 T CA 0.980 62.536 62.100 -0.908 0.000 1.142 97 T CB -0.155 67.699 68.868 -1.690 0.000 0.869 97 T HN 0.269 nan 8.240 nan 0.000 0.442 98 Y N 0.795 120.990 120.300 -0.175 0.000 2.430 98 Y HA 0.513 5.063 4.550 -0.001 0.000 0.254 98 Y C 1.361 177.237 175.900 -0.041 0.000 1.088 98 Y CA -0.466 57.602 58.100 -0.054 0.000 1.267 98 Y CB 0.145 38.643 38.460 0.063 0.000 1.204 98 Y HN 0.342 nan 8.280 nan 0.000 0.515 99 G N 1.239 110.050 108.800 0.018 0.000 2.777 99 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 99 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 99 G C -1.194 173.711 174.900 0.007 0.000 1.177 99 G CA -0.812 44.284 45.100 -0.007 0.000 0.775 99 G HN 0.179 nan 8.290 nan 0.000 0.613 100 L N 1.562 122.762 121.223 -0.038 0.000 2.334 100 L HA 0.845 5.185 4.340 -0.001 0.000 0.275 100 L C 1.351 178.215 176.870 -0.010 0.000 1.036 100 L CA -0.168 54.648 54.840 -0.040 0.000 0.807 100 L CB 2.086 44.086 42.059 -0.099 0.000 1.231 100 L HN 1.114 nan 8.230 nan 0.000 0.438 101 T N -2.958 111.603 114.554 0.013 0.000 2.807 101 T HA 0.313 4.662 4.350 -0.001 0.000 0.277 101 T C 0.133 174.843 174.700 0.017 0.000 1.006 101 T CA -0.702 61.408 62.100 0.018 0.000 1.006 101 T CB 1.365 70.254 68.868 0.035 0.000 1.274 101 T HN 0.412 nan 8.240 nan 0.000 0.569 102 D N -0.173 120.239 120.400 0.021 0.000 2.347 102 D HA 0.131 4.771 4.640 -0.001 0.000 0.213 102 D C 0.538 176.861 176.300 0.038 0.000 0.985 102 D CA 0.526 54.540 54.000 0.023 0.000 0.879 102 D CB 0.029 40.840 40.800 0.019 0.000 0.919 102 D HN 0.484 nan 8.370 nan 0.000 0.526 103 D N 0.044 120.471 120.400 0.046 0.000 2.395 103 D HA 0.036 4.675 4.640 -0.001 0.000 0.213 103 D C -0.436 175.911 176.300 0.079 0.000 1.110 103 D CA -0.077 53.957 54.000 0.055 0.000 0.835 103 D CB 0.309 41.136 40.800 0.044 0.000 0.965 103 D HN 0.029 nan 8.370 nan 0.000 0.505 104 D N 1.099 121.554 120.400 0.092 0.000 2.348 104 D HA 0.195 4.834 4.640 -0.001 0.000 0.253 104 D C 0.705 177.098 176.300 0.154 0.000 1.161 104 D CA -0.080 54.006 54.000 0.144 0.000 0.876 104 D CB 1.120 42.001 40.800 0.135 0.000 1.160 104 D HN 0.230 nan 8.370 nan 0.000 0.459 105 I N -0.812 119.880 120.570 0.202 0.000 2.603 105 I HA 0.585 4.755 4.170 -0.001 0.000 0.300 105 I C -0.586 175.699 176.117 0.280 0.000 1.017 105 I CA -1.088 60.336 61.300 0.206 0.000 1.098 105 I CB 2.113 40.206 38.000 0.156 0.000 1.279 105 I HN 0.170 nan 8.210 nan 0.000 0.437 106 I N 5.358 126.089 120.570 0.267 0.000 2.433 106 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 106 I C -0.990 175.284 176.117 0.261 0.000 1.001 106 I CA -0.936 60.538 61.300 0.289 0.000 1.119 106 I CB 1.861 40.007 38.000 0.242 0.000 1.289 106 I HN 0.453 nan 8.210 nan 0.000 0.438 107 V N 6.244 126.328 119.914 0.284 0.000 2.288 107 V HA 0.242 4.361 4.120 -0.001 0.000 0.266 107 V C 0.366 176.567 176.094 0.180 0.000 1.048 107 V CA -0.499 61.955 62.300 0.256 0.000 0.842 107 V CB 0.715 32.810 31.823 0.454 0.000 1.064 107 V HN 0.817 nan 8.190 nan 0.000 0.472 108 T N 1.506 116.161 114.554 0.168 0.000 2.856 108 T HA 0.637 4.986 4.350 -0.001 0.000 0.292 108 T C -0.578 174.240 174.700 0.198 0.000 0.980 108 T CA -0.385 61.803 62.100 0.145 0.000 1.091 108 T CB 1.395 70.383 68.868 0.199 0.000 0.936 108 T HN 0.749 nan 8.240 nan 0.000 0.503 109 H N 0.458 119.528 119.070 0.001 0.000 3.046 109 H HA 0.374 4.930 4.556 -0.001 0.000 0.363 109 H C -1.422 173.895 175.328 -0.018 0.000 1.203 109 H CA -0.681 55.393 56.048 0.043 0.000 1.169 109 H CB 1.545 31.421 29.762 0.191 0.000 1.851 109 H HN 0.621 nan 8.280 nan 0.000 0.546 110 D N 3.151 123.180 120.400 -0.618 0.000 2.401 110 D HA 0.177 4.817 4.640 -0.001 0.000 0.254 110 D C 1.004 177.059 176.300 -0.408 0.000 1.192 110 D CA 0.734 54.467 54.000 -0.445 0.000 0.885 110 D CB 1.328 41.908 40.800 -0.366 0.000 1.147 110 D HN 0.705 nan 8.370 nan 0.000 0.478 111 A N 2.739 125.422 122.820 -0.229 0.000 1.986 111 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 111 A C 1.772 179.263 177.584 -0.155 0.000 1.171 111 A CA 1.600 53.539 52.037 -0.163 0.000 0.640 111 A CB -0.424 18.463 19.000 -0.188 0.000 0.811 111 A HN 0.535 nan 8.150 nan 0.000 0.451 112 V N -3.593 116.211 119.914 -0.184 0.000 3.499 112 V HA 0.299 4.418 4.120 -0.001 0.000 0.308 112 V C 0.567 176.575 176.094 -0.144 0.000 1.319 112 V CA -0.093 62.111 62.300 -0.160 0.000 1.194 112 V CB -0.891 30.844 31.823 -0.146 0.000 1.072 112 V HN 0.386 nan 8.190 nan 0.000 0.426 113 R N 2.075 122.487 120.500 -0.148 0.000 2.575 113 R HA 0.364 4.704 4.340 -0.001 0.000 0.281 113 R C -2.007 174.330 176.300 0.062 0.000 1.272 113 R CA -1.443 54.632 56.100 -0.042 0.000 1.417 113 R CB 1.304 31.575 30.300 -0.050 0.000 1.121 113 R HN 0.334 nan 8.270 nan 0.000 0.583 114 P HA -0.016 nan 4.420 nan 0.000 0.245 114 P C 0.245 177.381 177.300 -0.274 0.000 1.206 114 P CA 0.584 63.509 63.100 -0.291 0.000 0.781 114 P CB 0.258 31.595 31.700 -0.606 0.000 0.994 115 F N 0.532 120.553 119.950 0.119 0.000 2.660 115 F HA 0.224 4.750 4.527 -0.001 0.000 0.302 115 F C 1.461 177.362 175.800 0.168 0.000 1.103 115 F CA -1.121 56.957 58.000 0.130 0.000 1.340 115 F CB -0.983 38.131 39.000 0.189 0.000 1.048 115 F HN -0.176 nan 8.300 nan 0.000 0.551 116 L N 0.384 121.739 121.223 0.221 0.000 2.506 116 L HA 0.345 4.685 4.340 -0.001 0.000 0.281 116 L C 0.515 177.376 176.870 -0.016 0.000 1.228 116 L CA -0.383 54.501 54.840 0.074 0.000 0.850 116 L CB 0.285 42.281 42.059 -0.106 0.000 1.110 116 L HN 0.169 nan 8.230 nan 0.000 0.496 117 T N -1.741 112.785 114.554 -0.046 0.000 2.936 117 T HA 0.353 4.702 4.350 -0.001 0.000 0.282 117 T C 1.120 175.700 174.700 -0.200 0.000 1.003 117 T CA -0.541 61.473 62.100 -0.144 0.000 1.005 117 T CB 0.922 69.785 68.868 -0.008 0.000 1.097 117 T HN 0.657 nan 8.240 nan 0.000 0.532 118 H N 0.135 119.186 119.070 -0.032 0.000 2.387 118 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 118 H C 2.379 177.669 175.328 -0.063 0.000 1.090 118 H CA 1.677 57.688 56.048 -0.062 0.000 1.332 118 H CB -0.171 29.568 29.762 -0.038 0.000 1.386 118 H HN 0.628 nan 8.280 nan 0.000 0.516 119 R N 0.897 121.437 120.500 0.067 0.000 2.080 119 R HA -0.122 4.217 4.340 -0.001 0.000 0.236 119 R C 2.427 178.717 176.300 -0.017 0.000 1.137 119 R CA 1.457 57.570 56.100 0.021 0.000 0.943 119 R CB -0.314 30.000 30.300 0.023 0.000 0.846 119 R HN 0.199 nan 8.270 nan 0.000 0.431 120 I N 0.709 121.256 120.570 -0.038 0.000 2.163 120 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 120 I C 2.342 178.416 176.117 -0.072 0.000 1.085 120 I CA 1.505 62.770 61.300 -0.058 0.000 1.347 120 I CB -0.201 37.757 38.000 -0.071 0.000 1.044 120 I HN 0.253 nan 8.210 nan 0.000 0.408 121 I N 0.019 120.524 120.570 -0.108 0.000 2.179 121 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 121 I C 2.577 178.661 176.117 -0.055 0.000 1.088 121 I CA 1.238 62.478 61.300 -0.100 0.000 1.357 121 I CB -0.445 37.445 38.000 -0.183 0.000 1.051 121 I HN 0.227 nan 8.210 nan 0.000 0.409 122 E N 0.870 121.034 120.200 -0.060 0.000 2.051 122 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 122 E C 2.084 178.649 176.600 -0.057 0.000 0.991 122 E CA 1.348 57.706 56.400 -0.071 0.000 0.799 122 E CB -0.207 29.462 29.700 -0.052 0.000 0.748 122 E HN 0.567 nan 8.360 nan 0.000 0.449 123 E N 0.515 120.690 120.200 -0.042 0.000 2.150 123 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 123 E C 1.959 178.538 176.600 -0.036 0.000 0.985 123 E CA 0.331 56.709 56.400 -0.037 0.000 0.814 123 E CB -0.041 29.639 29.700 -0.033 0.000 0.752 123 E HN 0.202 nan 8.360 nan 0.000 0.466 124 N N 0.731 119.413 118.700 -0.031 0.000 2.188 124 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 124 N C 1.921 177.427 175.510 -0.007 0.000 1.018 124 N CA 0.828 53.866 53.050 -0.020 0.000 0.858 124 N CB 0.044 38.534 38.487 0.006 0.000 0.989 124 N HN 0.170 nan 8.380 nan 0.000 0.426 125 I N 1.317 121.878 120.570 -0.014 0.000 2.202 125 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 125 I C 1.636 177.734 176.117 -0.031 0.000 1.091 125 I CA 1.075 62.357 61.300 -0.030 0.000 1.368 125 I CB -0.209 37.716 38.000 -0.125 0.000 1.058 125 I HN -0.028 nan 8.210 nan 0.000 0.410 126 D N 1.092 121.467 120.400 -0.041 0.000 2.144 126 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 126 D C 2.180 178.468 176.300 -0.020 0.000 0.984 126 D CA 1.592 55.572 54.000 -0.033 0.000 0.834 126 D CB -0.134 40.645 40.800 -0.035 0.000 0.955 126 D HN 0.359 nan 8.370 nan 0.000 0.465 127 A N 0.640 123.446 122.820 -0.023 0.000 2.067 127 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 127 A C 2.216 179.793 177.584 -0.010 0.000 1.156 127 A CA 1.418 53.443 52.037 -0.021 0.000 0.683 127 A CB -0.245 18.735 19.000 -0.034 0.000 0.808 127 A HN 0.210 nan 8.150 nan 0.000 0.455 128 A N -0.244 122.573 122.820 -0.006 0.000 1.970 128 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 128 A C 2.034 179.642 177.584 0.039 0.000 1.170 128 A CA 1.074 53.121 52.037 0.018 0.000 0.645 128 A CB -0.432 18.585 19.000 0.029 0.000 0.816 128 A HN 0.440 nan 8.150 nan 0.000 0.447 129 L N -0.736 120.502 121.223 0.025 0.000 2.093 129 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 129 L C 2.576 179.460 176.870 0.023 0.000 1.085 129 L CA 1.640 56.496 54.840 0.026 0.000 0.755 129 L CB -0.349 41.715 42.059 0.010 0.000 0.904 129 L HN 0.588 nan 8.230 nan 0.000 0.435 130 E N -0.455 119.754 120.200 0.015 0.000 2.005 130 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 130 E C 1.937 178.552 176.600 0.025 0.000 0.987 130 E CA 1.830 58.239 56.400 0.014 0.000 0.814 130 E CB 0.079 29.781 29.700 0.004 0.000 0.772 130 E HN 0.214 nan 8.360 nan 0.000 0.453 131 T N -2.300 112.271 114.554 0.028 0.000 3.001 131 T HA 0.240 4.590 4.350 -0.001 0.000 0.251 131 T C 0.979 175.721 174.700 0.070 0.000 1.040 131 T CA 1.089 63.214 62.100 0.041 0.000 0.985 131 T CB 0.268 69.154 68.868 0.029 0.000 1.011 131 T HN 0.489 nan 8.240 nan 0.000 0.509 132 G N 0.897 109.742 108.800 0.076 0.000 2.179 132 G HA2 0.052 4.011 3.960 -0.001 0.000 0.260 132 G HA3 0.052 4.011 3.960 -0.001 0.000 0.260 132 G C 0.197 175.205 174.900 0.181 0.000 0.977 132 G CA -0.127 45.047 45.100 0.123 0.000 0.641 132 G HN 1.369 nan 8.290 nan 0.000 0.533 133 A N -1.413 121.477 122.820 0.118 0.000 2.491 133 A HA 0.893 5.212 4.320 -0.001 0.000 0.293 133 A C -0.642 176.923 177.584 -0.031 0.000 1.047 133 A CA 0.237 52.345 52.037 0.118 0.000 0.735 133 A CB 1.949 21.096 19.000 0.244 0.000 1.281 133 A HN 1.941 nan 8.150 nan 0.000 0.398 134 V N 1.246 121.043 119.914 -0.196 0.000 2.888 134 V HA 0.844 4.963 4.120 -0.001 0.000 0.309 134 V C -1.996 173.979 176.094 -0.198 0.000 1.114 134 V CA -0.562 61.641 62.300 -0.162 0.000 0.940 134 V CB 2.109 33.858 31.823 -0.122 0.000 1.021 134 V HN 0.914 nan 8.190 nan 0.000 0.426 135 D N 2.632 122.966 120.400 -0.110 0.000 2.481 135 D HA 0.563 5.202 4.640 -0.001 0.000 0.244 135 D C -0.632 175.630 176.300 -0.063 0.000 1.057 135 D CA -0.032 53.923 54.000 -0.075 0.000 0.848 135 D CB 2.453 43.232 40.800 -0.035 0.000 1.388 135 D HN 0.712 nan 8.370 nan 0.000 0.475 136 T N 2.007 116.542 114.554 -0.031 0.000 2.743 136 T HA 0.525 4.874 4.350 -0.001 0.000 0.293 136 T C 0.066 174.764 174.700 -0.003 0.000 0.945 136 T CA -0.525 61.565 62.100 -0.017 0.000 1.030 136 T CB 0.716 69.593 68.868 0.015 0.000 0.912 136 T HN 0.281 nan 8.240 nan 0.000 0.483 137 V N 1.722 121.629 119.914 -0.012 0.000 3.078 137 V HA 0.863 4.982 4.120 -0.001 0.000 0.311 137 V C -0.681 175.462 176.094 0.082 0.000 1.138 137 V CA -1.510 60.810 62.300 0.034 0.000 1.007 137 V CB 1.835 33.653 31.823 -0.008 0.000 1.045 137 V HN 0.917 nan 8.190 nan 0.000 0.432 138 I N -1.551 119.103 120.570 0.140 0.000 2.689 138 I HA 0.660 4.829 4.170 -0.001 0.000 0.299 138 I C -0.074 176.158 176.117 0.193 0.000 1.059 138 I CA -0.793 60.589 61.300 0.137 0.000 1.055 138 I CB 2.062 40.078 38.000 0.027 0.000 1.243 138 I HN 0.757 nan 8.210 nan 0.000 0.425 139 E N 3.362 123.621 120.200 0.098 0.000 2.652 139 E HA 0.095 4.444 4.350 -0.001 0.000 0.255 139 E C 0.237 176.769 176.600 -0.112 0.000 0.952 139 E CA -0.001 56.295 56.400 -0.174 0.000 0.947 139 E CB 0.580 30.192 29.700 -0.146 0.000 0.912 139 E HN 0.734 nan 8.360 nan 0.000 0.489 140 A N 4.348 127.072 122.820 -0.160 0.000 2.537 140 A HA -0.079 4.240 4.320 -0.001 0.000 0.260 140 A C 0.929 178.478 177.584 -0.058 0.000 1.082 140 A CA -0.325 51.667 52.037 -0.075 0.000 0.765 140 A CB 0.101 19.057 19.000 -0.074 0.000 1.019 140 A HN 0.534 nan 8.150 nan 0.000 0.507 141 L N 1.742 122.949 121.223 -0.027 0.000 2.083 141 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 141 L C 0.906 177.766 176.870 -0.017 0.000 1.083 141 L CA 1.568 56.397 54.840 -0.017 0.000 0.752 141 L CB -0.825 41.234 42.059 0.000 0.000 0.899 141 L HN 0.653 nan 8.230 nan 0.000 0.433 142 D N -1.860 118.531 120.400 -0.015 0.000 2.340 142 D HA 0.180 4.820 4.640 -0.001 0.000 0.243 142 D C -0.076 176.211 176.300 -0.021 0.000 0.988 142 D CA -0.389 53.602 54.000 -0.014 0.000 0.959 142 D CB 1.063 41.858 40.800 -0.008 0.000 1.226 142 D HN -0.152 nan 8.370 nan 0.000 0.509 143 T N 1.416 115.958 114.554 -0.020 0.000 2.829 143 T HA 0.087 4.437 4.350 -0.001 0.000 0.293 143 T C 0.553 175.244 174.700 -0.015 0.000 0.970 143 T CA -0.226 61.861 62.100 -0.022 0.000 1.168 143 T CB -0.008 68.848 68.868 -0.019 0.000 0.911 143 T HN 0.122 nan 8.240 nan 0.000 0.535 144 I N 5.066 125.627 120.570 -0.016 0.000 2.352 144 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 144 I C 0.533 176.648 176.117 -0.003 0.000 1.036 144 I CA -0.639 60.658 61.300 -0.005 0.000 1.336 144 I CB 0.449 38.451 38.000 0.002 0.000 1.407 144 I HN 0.344 nan 8.210 nan 0.000 0.497 145 V N 5.617 125.532 119.914 0.003 0.000 2.513 145 V HA 0.567 4.687 4.120 -0.001 0.000 0.299 145 V C -0.201 175.902 176.094 0.016 0.000 1.035 145 V CA -0.560 61.743 62.300 0.005 0.000 0.889 145 V CB 1.983 33.807 31.823 0.003 0.000 0.988 145 V HN 0.769 nan 8.190 nan 0.000 0.440 146 E N 3.350 123.559 120.200 0.014 0.000 2.175 146 E HA 0.572 4.922 4.350 -0.001 0.000 0.278 146 E C -0.857 175.756 176.600 0.021 0.000 0.969 146 E CA -0.433 55.980 56.400 0.022 0.000 0.796 146 E CB 1.884 31.593 29.700 0.015 0.000 1.104 146 E HN 0.749 nan 8.360 nan 0.000 0.395 147 S N 1.436 117.160 115.700 0.039 0.000 2.776 147 S HA 0.189 4.658 4.470 -0.001 0.000 0.284 147 S C 0.412 174.996 174.600 -0.027 0.000 1.160 147 S CA -0.517 57.696 58.200 0.022 0.000 1.051 147 S CB 1.098 64.334 63.200 0.060 0.000 1.037 147 S HN 0.448 nan 8.310 nan 0.000 0.485 148 S N 4.023 119.661 115.700 -0.102 0.000 2.357 148 S HA -0.107 4.363 4.470 -0.001 0.000 0.221 148 S C 1.577 175.904 174.600 -0.457 0.000 1.031 148 S CA 1.661 59.745 58.200 -0.193 0.000 0.982 148 S CB -0.350 62.782 63.200 -0.113 0.000 0.853 148 S HN 0.934 nan 8.310 nan 0.000 0.458 149 N N 0.426 118.927 118.700 -0.332 0.000 2.412 149 N HA 0.025 4.765 4.740 -0.001 0.000 0.184 149 N C -0.081 175.251 175.510 -0.295 0.000 1.101 149 N CA 0.466 53.323 53.050 -0.322 0.000 0.881 149 N CB -0.728 37.678 38.487 -0.135 0.000 0.969 149 N HN 0.584 nan 8.380 nan 0.000 0.459 150 H N -2.119 116.949 119.070 -0.003 0.000 3.047 150 H HA -0.132 4.423 4.556 -0.001 0.000 0.263 150 H C 0.161 175.486 175.328 -0.005 0.000 1.168 150 H CA 1.066 57.111 56.048 -0.004 0.000 1.152 150 H CB -1.238 28.521 29.762 -0.004 0.000 1.278 150 H HN 0.318 nan 8.280 nan 0.000 0.339 151 E N -0.133 120.101 120.200 0.057 0.000 2.399 151 E HA 0.183 4.533 4.350 -0.001 0.000 0.206 151 E C 1.014 177.625 176.600 0.018 0.000 0.812 151 E CA 1.140 57.561 56.400 0.035 0.000 1.138 151 E CB 1.077 30.788 29.700 0.018 0.000 1.140 151 E HN 0.281 nan 8.360 nan 0.000 0.536 152 V N -0.779 119.138 119.914 0.006 0.000 3.001 152 V HA 0.528 4.648 4.120 -0.001 0.000 0.314 152 V C 0.185 176.279 176.094 -0.001 0.000 1.099 152 V CA -1.127 61.174 62.300 0.001 0.000 0.989 152 V CB 1.971 33.790 31.823 -0.006 0.000 1.040 152 V HN -0.036 nan 8.190 nan 0.000 0.434 153 I N 3.228 123.798 120.570 -0.000 0.000 2.587 153 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 153 I C 1.763 177.875 176.117 -0.008 0.000 1.134 153 I CA 0.703 62.002 61.300 -0.001 0.000 1.410 153 I CB 1.506 39.504 38.000 -0.003 0.000 1.392 153 I HN 1.041 nan 8.210 nan 0.000 0.545 154 T N 0.471 115.020 114.554 -0.010 0.000 3.031 154 T HA 0.085 4.435 4.350 -0.001 0.000 0.254 154 T C 0.308 175.002 174.700 -0.011 0.000 1.060 154 T CA 0.206 62.297 62.100 -0.014 0.000 1.135 154 T CB 0.252 69.107 68.868 -0.021 0.000 0.896 154 T HN 0.579 nan 8.240 nan 0.000 0.472 155 D N -0.705 119.690 120.400 -0.008 0.000 2.654 155 D HA 0.466 5.106 4.640 -0.001 0.000 0.231 155 D C -1.827 174.467 176.300 -0.010 0.000 1.239 155 D CA -0.725 53.269 54.000 -0.010 0.000 0.790 155 D CB 1.739 42.534 40.800 -0.008 0.000 1.480 155 D HN 0.239 nan 8.370 nan 0.000 0.442 156 I N 3.525 124.085 120.570 -0.017 0.000 2.464 156 I HA 0.305 4.474 4.170 -0.001 0.000 0.277 156 I C -1.956 174.140 176.117 -0.035 0.000 1.040 156 I CA -1.610 59.677 61.300 -0.021 0.000 1.153 156 I CB 1.496 39.482 38.000 -0.022 0.000 1.274 156 I HN 0.144 nan 8.210 nan 0.000 0.469 157 P HA 0.103 nan 4.420 nan 0.000 0.272 157 P C -0.171 177.069 177.300 -0.099 0.000 1.240 157 P CA -0.246 62.819 63.100 -0.059 0.000 0.791 157 P CB 0.701 32.388 31.700 -0.023 0.000 0.978 158 V N 2.126 121.920 119.914 -0.200 0.000 2.617 158 V HA -0.030 4.090 4.120 -0.001 0.000 0.304 158 V C 2.234 178.235 176.094 -0.154 0.000 1.040 158 V CA 0.165 62.311 62.300 -0.257 0.000 1.149 158 V CB -0.385 31.103 31.823 -0.558 0.000 0.914 158 V HN 0.589 nan 8.190 nan 0.000 0.487 159 R N 3.954 124.397 120.500 -0.094 0.000 2.083 159 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 159 R C 1.826 178.088 176.300 -0.063 0.000 1.137 159 R CA 2.158 58.218 56.100 -0.066 0.000 0.951 159 R CB -0.469 29.796 30.300 -0.059 0.000 0.851 159 R HN 0.952 nan 8.270 nan 0.000 0.434 160 D N -1.440 118.954 120.400 -0.010 0.000 2.371 160 D HA -0.141 4.499 4.640 -0.001 0.000 0.221 160 D C 0.913 177.260 176.300 0.079 0.000 0.986 160 D CA 0.869 54.870 54.000 0.001 0.000 0.899 160 D CB -0.382 40.454 40.800 0.060 0.000 0.902 160 D HN 0.373 nan 8.370 nan 0.000 0.530 161 H N -0.487 118.548 119.070 -0.057 0.000 2.502 161 H HA 0.209 4.764 4.556 -0.001 0.000 0.283 161 H C 0.638 175.979 175.328 0.020 0.000 1.015 161 H CA 0.427 56.497 56.048 0.036 0.000 1.298 161 H CB 0.003 29.789 29.762 0.040 0.000 1.411 161 H HN 0.114 nan 8.280 nan 0.000 0.556 162 M N 0.896 120.484 119.600 -0.021 0.000 2.144 162 M HA 0.199 4.678 4.480 -0.001 0.000 0.356 162 M C -1.030 175.106 176.300 -0.273 0.000 1.217 162 M CA -0.176 55.096 55.300 -0.047 0.000 1.087 162 M CB 0.219 32.798 32.600 -0.034 0.000 1.609 162 M HN 0.081 nan 8.290 nan 0.000 0.467 163 Y N 0.720 121.039 120.300 0.032 0.000 2.536 163 Y HA 0.398 4.948 4.550 -0.001 0.000 0.347 163 Y C 0.028 175.938 175.900 0.017 0.000 1.000 163 Y CA -0.787 57.324 58.100 0.018 0.000 1.051 163 Y CB 1.888 40.355 38.460 0.011 0.000 1.259 163 Y HN 0.510 nan 8.280 nan 0.000 0.468 164 Q N 1.111 121.012 119.800 0.168 0.000 2.290 164 Q HA 0.462 4.801 4.340 -0.001 0.000 0.259 164 Q C -0.045 176.015 176.000 0.099 0.000 0.941 164 Q CA -0.844 55.020 55.803 0.101 0.000 0.912 164 Q CB 1.805 30.579 28.738 0.060 0.000 1.244 164 Q HN 0.926 nan 8.270 nan 0.000 0.441 165 G N 2.505 111.352 108.800 0.078 0.000 2.380 165 G HA2 0.223 4.183 3.960 -0.001 0.000 0.262 165 G HA3 0.223 4.183 3.960 -0.001 0.000 0.262 165 G C -0.379 174.552 174.900 0.052 0.000 1.243 165 G CA -0.064 45.073 45.100 0.062 0.000 0.865 165 G HN 0.525 nan 8.290 nan 0.000 0.513 166 Q N -0.237 119.593 119.800 0.049 0.000 3.105 166 Q HA 0.679 5.019 4.340 -0.001 0.000 0.280 166 Q C 0.025 176.066 176.000 0.067 0.000 1.042 166 Q CA -0.919 54.916 55.803 0.054 0.000 0.857 166 Q CB 1.850 30.622 28.738 0.057 0.000 1.468 166 Q HN 0.648 nan 8.270 nan 0.000 0.494 167 T N -2.415 112.202 114.554 0.105 0.000 2.926 167 T HA 0.597 4.947 4.350 -0.001 0.000 0.289 167 T C -2.746 172.156 174.700 0.338 0.000 1.054 167 T CA -2.357 59.852 62.100 0.181 0.000 1.015 167 T CB 1.503 70.449 68.868 0.130 0.000 1.167 167 T HN 0.131 nan 8.240 nan 0.000 0.526 168 P HA 0.245 nan 4.420 nan 0.000 0.268 168 P C -0.924 176.424 177.300 0.080 0.000 1.208 168 P CA -0.224 63.031 63.100 0.258 0.000 0.777 168 P CB 0.225 32.018 31.700 0.155 0.000 0.875 169 Q N 0.585 120.395 119.800 0.017 0.000 2.310 169 Q HA 0.500 4.840 4.340 -0.001 0.000 0.270 169 Q C -1.011 174.703 176.000 -0.476 0.000 1.025 169 Q CA -0.468 55.202 55.803 -0.222 0.000 0.772 169 Q CB 1.665 30.351 28.738 -0.087 0.000 1.253 169 Q HN 0.351 nan 8.270 nan 0.000 0.450 170 S N 2.331 117.643 115.700 -0.646 0.000 2.503 170 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 170 S C -0.974 173.200 174.600 -0.711 0.000 1.087 170 S CA -0.580 57.339 58.200 -0.469 0.000 1.042 170 S CB 0.807 63.934 63.200 -0.121 0.000 1.043 170 S HN 0.393 nan 8.310 nan 0.000 0.489 171 F N 0.746 120.760 119.950 0.106 0.000 2.613 171 F HA 0.405 4.931 4.527 -0.001 0.000 0.310 171 F C 0.328 176.186 175.800 0.096 0.000 1.085 171 F CA -1.086 56.972 58.000 0.097 0.000 0.945 171 F CB 1.172 40.230 39.000 0.097 0.000 1.298 171 F HN 0.430 nan 8.300 nan 0.000 0.455 172 N N 2.668 121.538 118.700 0.284 0.000 2.440 172 N HA 0.049 4.789 4.740 -0.001 0.000 0.265 172 N C 0.803 176.427 175.510 0.191 0.000 1.239 172 N CA 0.246 53.412 53.050 0.193 0.000 0.909 172 N CB 0.780 39.352 38.487 0.141 0.000 1.066 172 N HN 0.795 nan 8.380 nan 0.000 0.474 173 M N 3.373 123.062 119.600 0.148 0.000 2.117 173 M HA -0.207 4.273 4.480 -0.001 0.000 0.262 173 M C 1.994 178.345 176.300 0.085 0.000 1.065 173 M CA 1.806 57.171 55.300 0.110 0.000 1.114 173 M CB -0.018 32.610 32.600 0.046 0.000 1.361 173 M HN 0.546 nan 8.290 nan 0.000 0.408 174 K N 0.010 120.441 120.400 0.052 0.000 2.062 174 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 174 K C 1.951 178.575 176.600 0.041 0.000 1.051 174 K CA 1.167 57.479 56.287 0.042 0.000 0.941 174 K CB 0.095 32.600 32.500 0.008 0.000 0.719 174 K HN 0.142 nan 8.250 nan 0.000 0.440 175 K N 0.238 120.637 120.400 -0.001 0.000 2.015 175 K HA -0.188 4.131 4.320 -0.001 0.000 0.216 175 K C 2.001 178.497 176.600 -0.174 0.000 1.052 175 K CA 1.817 58.031 56.287 -0.123 0.000 0.937 175 K CB -0.428 32.070 32.500 -0.004 0.000 0.719 175 K HN 0.049 nan 8.250 nan 0.000 0.446 176 V N 0.698 120.615 119.914 0.006 0.000 2.427 176 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 176 V C 1.876 177.980 176.094 0.018 0.000 1.051 176 V CA 1.483 63.769 62.300 -0.023 0.000 1.048 176 V CB -0.367 31.287 31.823 -0.281 0.000 0.666 176 V HN 0.291 nan 8.190 nan 0.000 0.456 177 F N 1.430 121.342 119.950 -0.064 0.000 2.134 177 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 177 F C 2.212 178.024 175.800 0.020 0.000 1.097 177 F CA 2.271 60.263 58.000 -0.014 0.000 1.264 177 F CB -0.255 38.731 39.000 -0.023 0.000 1.001 177 F HN 0.290 nan 8.300 nan 0.000 0.479 178 N N -0.495 118.263 118.700 0.097 0.000 2.142 178 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 178 N C 1.780 177.269 175.510 -0.034 0.000 1.023 178 N CA 1.467 54.512 53.050 -0.007 0.000 0.852 178 N CB -0.842 37.608 38.487 -0.062 0.000 0.998 178 N HN 0.349 nan 8.380 nan 0.000 0.424 179 H N -0.743 118.336 119.070 0.014 0.000 2.387 179 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 179 H C 1.775 177.087 175.328 -0.027 0.000 1.090 179 H CA 0.983 57.028 56.048 -0.006 0.000 1.332 179 H CB -0.602 29.163 29.762 0.004 0.000 1.386 179 H HN 0.349 nan 8.280 nan 0.000 0.516 180 Y N 1.878 122.148 120.300 -0.050 0.000 2.163 180 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 180 Y C 2.307 178.103 175.900 -0.172 0.000 1.136 180 Y CA 1.234 59.253 58.100 -0.136 0.000 1.147 180 Y CB 0.079 38.412 38.460 -0.211 0.000 0.987 180 Y HN 0.017 nan 8.280 nan 0.000 0.509 181 Q N 0.422 120.085 119.800 -0.228 0.000 2.291 181 Q HA -0.152 4.188 4.340 -0.001 0.000 0.205 181 Q C 1.537 177.411 176.000 -0.209 0.000 0.970 181 Q CA 1.517 57.146 55.803 -0.290 0.000 0.876 181 Q CB -0.603 27.971 28.738 -0.274 0.000 0.935 181 Q HN 0.711 nan 8.270 nan 0.000 0.455 182 N N -0.372 118.247 118.700 -0.135 0.000 2.457 182 N HA -0.051 4.688 4.740 -0.001 0.000 0.180 182 N C -0.186 175.256 175.510 -0.112 0.000 1.050 182 N CA -0.324 52.676 53.050 -0.083 0.000 0.906 182 N CB 0.199 38.679 38.487 -0.012 0.000 0.968 182 N HN 0.037 nan 8.380 nan 0.000 0.445 183 L N 1.399 122.511 121.223 -0.185 0.000 2.439 183 L HA 0.043 4.382 4.340 -0.001 0.000 0.269 183 L C 1.148 177.908 176.870 -0.183 0.000 1.179 183 L CA 0.209 54.936 54.840 -0.190 0.000 0.828 183 L CB 0.499 42.398 42.059 -0.267 0.000 1.106 183 L HN 0.111 nan 8.230 nan 0.000 0.467 184 T N 0.677 115.154 114.554 -0.128 0.000 2.898 184 T HA 0.211 4.561 4.350 -0.001 0.000 0.301 184 T C -1.684 172.945 174.700 -0.118 0.000 1.049 184 T CA -1.305 60.733 62.100 -0.104 0.000 1.095 184 T CB 0.634 69.461 68.868 -0.068 0.000 0.976 184 T HN 0.544 nan 8.240 nan 0.000 0.539 185 P HA -0.214 nan 4.420 nan 0.000 0.216 185 P C 1.478 178.740 177.300 -0.064 0.000 1.150 185 P CA 1.432 64.482 63.100 -0.082 0.000 0.843 185 P CB 0.073 31.741 31.700 -0.054 0.000 0.787 186 E N 0.725 120.894 120.200 -0.052 0.000 2.107 186 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 186 E C 1.815 178.391 176.600 -0.039 0.000 0.982 186 E CA 1.146 57.525 56.400 -0.036 0.000 0.809 186 E CB -0.628 29.056 29.700 -0.027 0.000 0.756 186 E HN 0.130 nan 8.360 nan 0.000 0.459 187 K N 1.163 121.529 120.400 -0.057 0.000 2.296 187 K HA 0.038 4.358 4.320 -0.001 0.000 0.200 187 K C 1.992 178.553 176.600 -0.064 0.000 1.048 187 K CA 0.708 56.962 56.287 -0.056 0.000 0.966 187 K CB 0.145 32.605 32.500 -0.067 0.000 0.754 187 K HN 0.038 nan 8.250 nan 0.000 0.466 188 K N -0.154 120.186 120.400 -0.100 0.000 2.155 188 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 188 K C 1.938 178.548 176.600 0.018 0.000 1.052 188 K CA 0.879 57.116 56.287 -0.083 0.000 0.948 188 K CB 0.116 32.502 32.500 -0.191 0.000 0.728 188 K HN 0.127 nan 8.250 nan 0.000 0.448 189 Q N 0.487 120.287 119.800 -0.000 0.000 2.123 189 Q HA -0.066 4.273 4.340 -0.001 0.000 0.199 189 Q C 2.143 178.153 176.000 0.017 0.000 0.966 189 Q CA 1.166 56.978 55.803 0.015 0.000 0.845 189 Q CB 0.041 28.781 28.738 0.004 0.000 0.907 189 Q HN 0.383 nan 8.270 nan 0.000 0.439 190 I N 0.151 120.726 120.570 0.009 0.000 2.277 190 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 190 I C 0.473 176.602 176.117 0.021 0.000 1.094 190 I CA 0.291 61.598 61.300 0.012 0.000 1.393 190 I CB -0.026 37.976 38.000 0.004 0.000 1.078 190 I HN 0.023 nan 8.210 nan 0.000 0.417 191 L N 2.289 123.526 121.223 0.024 0.000 2.404 191 L HA 0.060 4.399 4.340 -0.001 0.000 0.277 191 L C 1.599 178.503 176.870 0.057 0.000 1.184 191 L CA 0.596 55.458 54.840 0.036 0.000 1.013 191 L CB -0.260 41.817 42.059 0.030 0.000 1.318 191 L HN 0.258 nan 8.230 nan 0.000 0.435 192 T N -2.245 112.337 114.554 0.046 0.000 2.937 192 T HA -0.008 4.341 4.350 -0.001 0.000 0.260 192 T C 0.802 175.528 174.700 0.044 0.000 1.051 192 T CA 0.027 62.153 62.100 0.043 0.000 1.141 192 T CB 0.028 68.915 68.868 0.031 0.000 0.879 192 T HN 0.344 nan 8.240 nan 0.000 0.459 193 D N 1.248 121.678 120.400 0.050 0.000 2.317 193 D HA 0.483 5.122 4.640 -0.001 0.000 0.252 193 D C 1.078 177.422 176.300 0.072 0.000 1.174 193 D CA 0.075 54.115 54.000 0.067 0.000 0.866 193 D CB 1.545 42.387 40.800 0.070 0.000 1.127 193 D HN 0.271 nan 8.370 nan 0.000 0.467 194 A N 3.378 126.247 122.820 0.082 0.000 2.066 194 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 194 A C 2.323 179.970 177.584 0.105 0.000 1.157 194 A CA 0.514 52.552 52.037 0.002 0.000 0.670 194 A CB -0.283 18.608 19.000 -0.182 0.000 0.804 194 A HN 0.745 nan 8.150 nan 0.000 0.453 195 C N -0.762 118.705 119.300 0.278 0.000 2.450 195 C HA -0.001 4.458 4.460 -0.001 0.000 0.279 195 C C 2.601 177.679 174.990 0.147 0.000 1.335 195 C CA 1.250 60.447 59.018 0.297 0.000 1.749 195 C CB -0.817 27.055 27.740 0.221 0.000 1.963 195 C HN 0.694 nan 8.230 nan 0.000 0.501 196 K N 0.821 121.278 120.400 0.095 0.000 2.155 196 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 196 K C 1.755 178.368 176.600 0.022 0.000 1.052 196 K CA 1.117 57.435 56.287 0.051 0.000 0.948 196 K CB -0.137 32.390 32.500 0.044 0.000 0.728 196 K HN 0.462 nan 8.250 nan 0.000 0.448 197 I N 0.739 121.323 120.570 0.023 0.000 2.208 197 I HA -0.375 3.794 4.170 -0.001 0.000 0.245 197 I C 2.371 178.438 176.117 -0.083 0.000 1.097 197 I CA 1.016 62.309 61.300 -0.012 0.000 1.363 197 I CB -0.406 37.609 38.000 0.024 0.000 1.051 197 I HN 0.291 nan 8.210 nan 0.000 0.413 198 C N 0.252 119.531 119.300 -0.034 0.000 2.440 198 C HA -0.112 4.347 4.460 -0.001 0.000 0.278 198 C C 2.747 177.686 174.990 -0.085 0.000 1.295 198 C CA 0.226 59.200 59.018 -0.072 0.000 1.738 198 C CB -0.939 26.885 27.740 0.140 0.000 1.987 198 C HN 0.510 nan 8.230 nan 0.000 0.492 199 L N 0.648 121.860 121.223 -0.019 0.000 2.046 199 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 199 L C 2.166 179.008 176.870 -0.046 0.000 1.077 199 L CA 1.907 56.736 54.840 -0.017 0.000 0.747 199 L CB -0.536 41.529 42.059 0.009 0.000 0.896 199 L HN 0.297 nan 8.230 nan 0.000 0.432 200 L N -0.767 120.420 121.223 -0.060 0.000 2.478 200 L HA 0.016 4.355 4.340 -0.001 0.000 0.223 200 L C 2.203 179.013 176.870 -0.100 0.000 1.140 200 L CA 0.625 55.427 54.840 -0.062 0.000 0.842 200 L CB -0.588 41.443 42.059 -0.046 0.000 0.953 200 L HN 0.380 nan 8.230 nan 0.000 0.452 201 A N -0.836 121.872 122.820 -0.188 0.000 2.220 201 A HA 0.397 4.716 4.320 -0.001 0.000 0.211 201 A C 1.660 179.148 177.584 -0.159 0.000 1.176 201 A CA 0.737 52.621 52.037 -0.255 0.000 0.834 201 A CB 0.169 18.762 19.000 -0.679 0.000 0.868 201 A HN 0.425 nan 8.150 nan 0.000 0.488 202 G N -0.414 108.319 108.800 -0.111 0.000 2.168 202 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.197 202 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.197 202 G C -0.532 174.364 174.900 -0.007 0.000 0.997 202 G CA 0.031 45.108 45.100 -0.039 0.000 0.658 202 G HN 0.386 nan 8.290 nan 0.000 0.513 203 D N 1.657 122.049 120.400 -0.012 0.000 2.372 203 D HA 0.388 5.028 4.640 -0.001 0.000 0.243 203 D C 0.071 176.395 176.300 0.040 0.000 1.121 203 D CA -0.009 54.024 54.000 0.053 0.000 0.898 203 D CB 0.743 41.613 40.800 0.117 0.000 1.202 203 D HN 0.203 nan 8.370 nan 0.000 0.428 204 D N 0.940 121.368 120.400 0.046 0.000 2.325 204 D HA 0.108 4.747 4.640 -0.001 0.000 0.251 204 D C -0.266 176.056 176.300 0.037 0.000 1.196 204 D CA -0.175 53.842 54.000 0.029 0.000 0.866 204 D CB 1.178 41.990 40.800 0.020 0.000 1.101 204 D HN -0.032 nan 8.370 nan 0.000 0.476 205 V N 3.791 123.721 119.914 0.026 0.000 2.320 205 V HA 0.098 4.218 4.120 -0.001 0.000 0.265 205 V C 0.813 176.895 176.094 -0.020 0.000 1.048 205 V CA -0.704 61.610 62.300 0.023 0.000 0.865 205 V CB 0.759 32.607 31.823 0.042 0.000 1.043 205 V HN 0.288 nan 8.190 nan 0.000 0.474 206 K N 4.009 124.392 120.400 -0.029 0.000 2.319 206 K HA 0.456 4.775 4.320 -0.001 0.000 0.265 206 K C -0.650 175.901 176.600 -0.082 0.000 1.000 206 K CA -0.425 55.830 56.287 -0.053 0.000 0.943 206 K CB 0.650 33.124 32.500 -0.042 0.000 0.950 206 K HN 0.545 nan 8.250 nan 0.000 0.485 207 L N 3.047 124.205 121.223 -0.109 0.000 2.309 207 L HA 0.409 4.749 4.340 -0.001 0.000 0.282 207 L C -0.589 176.218 176.870 -0.106 0.000 1.036 207 L CA -1.090 53.665 54.840 -0.142 0.000 0.806 207 L CB 1.743 43.655 42.059 -0.246 0.000 1.220 207 L HN 0.279 nan 8.230 nan 0.000 0.429 208 V N 2.662 122.522 119.914 -0.090 0.000 2.495 208 V HA 0.259 4.378 4.120 -0.001 0.000 0.298 208 V C -0.031 176.028 176.094 -0.058 0.000 1.031 208 V CA -0.890 61.372 62.300 -0.065 0.000 0.871 208 V CB 1.980 33.772 31.823 -0.053 0.000 0.988 208 V HN 0.760 nan 8.190 nan 0.000 0.432 209 K N 3.991 124.365 120.400 -0.043 0.000 2.322 209 K HA 0.590 4.909 4.320 -0.001 0.000 0.283 209 K C 0.489 177.067 176.600 -0.037 0.000 1.042 209 K CA 0.027 56.299 56.287 -0.025 0.000 0.958 209 K CB 1.205 33.703 32.500 -0.003 0.000 0.984 209 K HN 0.708 nan 8.250 nan 0.000 0.473 210 G N 2.390 111.167 108.800 -0.039 0.000 2.714 210 G HA2 0.290 4.249 3.960 -0.001 0.000 0.197 210 G HA3 0.290 4.249 3.960 -0.001 0.000 0.197 210 G C -0.782 174.023 174.900 -0.157 0.000 1.449 210 G CA -0.465 44.591 45.100 -0.073 0.000 1.065 210 G HN 0.678 nan 8.290 nan 0.000 0.575 211 E N -1.343 118.698 120.200 -0.265 0.000 2.367 211 E HA 0.328 4.677 4.350 -0.001 0.000 0.273 211 E C 1.320 177.644 176.600 -0.461 0.000 0.903 211 E CA -0.756 55.317 56.400 -0.545 0.000 0.764 211 E CB 2.416 31.391 29.700 -1.209 0.000 1.252 211 E HN 0.291 nan 8.360 nan 0.000 0.446 212 I N 0.712 121.023 120.570 -0.431 0.000 2.264 212 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 212 I C 1.809 177.845 176.117 -0.136 0.000 1.111 212 I CA 1.521 62.701 61.300 -0.200 0.000 1.382 212 I CB -0.287 37.659 38.000 -0.090 0.000 1.060 212 I HN 0.436 nan 8.210 nan 0.000 0.418 213 F N -0.417 119.519 119.950 -0.023 0.000 2.811 213 F HA 0.165 4.691 4.527 -0.001 0.000 0.301 213 F C 1.175 177.012 175.800 0.062 0.000 1.151 213 F CA -0.296 57.670 58.000 -0.057 0.000 1.412 213 F CB -1.284 37.605 39.000 -0.185 0.000 1.113 213 F HN -0.063 nan 8.300 nan 0.000 0.579 214 N N 3.016 121.738 118.700 0.036 0.000 3.210 214 N HA 0.002 4.742 4.740 -0.001 0.000 0.314 214 N C 0.043 175.653 175.510 0.167 0.000 1.291 214 N CA -0.212 52.941 53.050 0.171 0.000 1.202 214 N CB -0.650 37.865 38.487 0.047 0.000 1.475 214 N HN 0.464 nan 8.380 nan 0.000 0.554 215 I N -1.978 118.729 120.570 0.227 0.000 2.713 215 I HA 0.359 4.528 4.170 -0.001 0.000 0.300 215 I C -0.006 176.175 176.117 0.106 0.000 1.009 215 I CA -0.632 60.755 61.300 0.145 0.000 1.305 215 I CB 0.900 38.976 38.000 0.126 0.000 1.430 215 I HN 0.062 nan 8.210 nan 0.000 0.546 216 K N 5.790 126.223 120.400 0.054 0.000 2.276 216 K HA 0.462 4.781 4.320 -0.001 0.000 0.285 216 K C -0.665 175.938 176.600 0.005 0.000 1.062 216 K CA -0.516 55.774 56.287 0.005 0.000 0.918 216 K CB 0.592 33.089 32.500 -0.005 0.000 1.055 216 K HN 0.665 nan 8.250 nan 0.000 0.477 217 I N 6.036 126.589 120.570 -0.029 0.000 2.269 217 I HA 0.034 4.204 4.170 -0.001 0.000 0.293 217 I C 0.998 177.090 176.117 -0.041 0.000 1.106 217 I CA -0.228 61.053 61.300 -0.032 0.000 1.248 217 I CB 0.578 38.541 38.000 -0.062 0.000 1.444 217 I HN 0.829 nan 8.210 nan 0.000 0.497 218 T N -0.039 114.507 114.554 -0.013 0.000 3.478 218 T HA 0.091 4.441 4.350 -0.001 0.000 0.223 218 T C 0.980 175.684 174.700 0.005 0.000 0.958 218 T CA 0.202 62.293 62.100 -0.015 0.000 1.324 218 T CB -0.260 68.604 68.868 -0.006 0.000 1.262 218 T HN 0.478 nan 8.240 nan 0.000 0.379 219 T N 1.609 116.190 114.554 0.045 0.000 2.795 219 T HA 0.266 4.615 4.350 -0.001 0.000 0.314 219 T C -1.885 172.854 174.700 0.064 0.000 1.069 219 T CA -0.965 61.177 62.100 0.069 0.000 1.071 219 T CB 0.144 69.089 68.868 0.129 0.000 0.988 219 T HN 0.032 nan 8.240 nan 0.000 0.543 220 P HA -0.044 nan 4.420 nan 0.000 0.222 220 P C 1.095 178.440 177.300 0.075 0.000 1.147 220 P CA 0.578 63.709 63.100 0.051 0.000 0.790 220 P CB -0.202 31.527 31.700 0.048 0.000 0.780 221 Y N 1.576 121.876 120.300 0.000 0.000 2.049 221 Y HA -0.239 4.311 4.550 -0.001 0.000 0.277 221 Y C 1.882 177.788 175.900 0.010 0.000 1.143 221 Y CA 1.879 59.981 58.100 0.004 0.000 1.115 221 Y CB -1.090 37.371 38.460 0.002 0.000 0.975 221 Y HN -0.144 nan 8.280 nan 0.000 0.487 222 D N 0.205 120.569 120.400 -0.060 0.000 2.221 222 D HA -0.177 4.463 4.640 -0.001 0.000 0.204 222 D C 2.159 178.397 176.300 -0.103 0.000 0.982 222 D CA 1.369 55.292 54.000 -0.128 0.000 0.857 222 D CB -0.385 40.432 40.800 0.029 0.000 0.934 222 D HN 0.434 nan 8.370 nan 0.000 0.475 223 L N 0.718 121.905 121.223 -0.061 0.000 2.056 223 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 223 L C 1.920 178.760 176.870 -0.049 0.000 1.078 223 L CA 1.681 56.497 54.840 -0.039 0.000 0.749 223 L CB -0.048 41.998 42.059 -0.021 0.000 0.901 223 L HN -0.204 nan 8.230 nan 0.000 0.433 224 K N -1.519 118.831 120.400 -0.083 0.000 2.356 224 K HA 0.055 4.374 4.320 -0.001 0.000 0.195 224 K C 1.852 178.378 176.600 -0.123 0.000 1.037 224 K CA 0.488 56.728 56.287 -0.078 0.000 1.014 224 K CB 0.337 32.804 32.500 -0.056 0.000 0.815 224 K HN 0.201 nan 8.250 nan 0.000 0.507 225 V N 1.391 121.174 119.914 -0.218 0.000 2.332 225 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 225 V C 2.314 178.345 176.094 -0.106 0.000 1.055 225 V CA 2.226 64.390 62.300 -0.227 0.000 1.038 225 V CB -0.570 31.025 31.823 -0.380 0.000 0.651 225 V HN 0.363 nan 8.190 nan 0.000 0.450 226 A N -0.196 122.613 122.820 -0.018 0.000 1.969 226 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 226 A C 2.058 179.681 177.584 0.064 0.000 1.169 226 A CA 1.686 53.809 52.037 0.143 0.000 0.635 226 A CB -0.570 18.572 19.000 0.238 0.000 0.810 226 A HN 0.642 nan 8.150 nan 0.000 0.445 227 N N 0.128 118.828 118.700 -0.000 0.000 2.409 227 N HA -0.028 4.711 4.740 -0.001 0.000 0.179 227 N C 1.787 177.265 175.510 -0.053 0.000 1.032 227 N CA 0.931 53.973 53.050 -0.014 0.000 0.898 227 N CB -0.127 38.350 38.487 -0.016 0.000 0.971 227 N HN 0.487 nan 8.380 nan 0.000 0.441 228 A N 0.876 123.647 122.820 -0.082 0.000 2.067 228 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 228 A C 2.063 179.557 177.584 -0.149 0.000 1.158 228 A CA 0.744 52.721 52.037 -0.100 0.000 0.661 228 A CB -0.227 18.713 19.000 -0.100 0.000 0.801 228 A HN 0.158 nan 8.150 nan 0.000 0.452 229 I N -1.584 118.849 120.570 -0.227 0.000 2.628 229 I HA 0.028 4.198 4.170 -0.001 0.000 0.255 229 I C 2.180 178.102 176.117 -0.326 0.000 1.119 229 I CA 0.589 61.653 61.300 -0.393 0.000 1.448 229 I CB -0.035 37.487 38.000 -0.797 0.000 1.133 229 I HN 0.264 nan 8.210 nan 0.000 0.438 230 I N 1.091 121.543 120.570 -0.196 0.000 2.546 230 I HA -0.279 3.891 4.170 -0.001 0.000 0.255 230 I C 2.645 178.736 176.117 -0.044 0.000 1.163 230 I CA 1.204 62.468 61.300 -0.060 0.000 1.457 230 I CB -0.015 38.035 38.000 0.084 0.000 1.092 230 I HN 0.328 nan 8.210 nan 0.000 0.434 231 Q N 0.469 120.237 119.800 -0.054 0.000 2.137 231 Q HA -0.214 4.125 4.340 -0.001 0.000 0.198 231 Q C 1.710 177.683 176.000 -0.045 0.000 0.960 231 Q CA 1.347 57.130 55.803 -0.034 0.000 0.847 231 Q CB -0.542 28.180 28.738 -0.027 0.000 0.915 231 Q HN 0.658 nan 8.270 nan 0.000 0.448 232 E N 0.827 120.984 120.200 -0.071 0.000 2.274 232 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 232 E C 2.058 178.613 176.600 -0.075 0.000 0.996 232 E CA 0.130 56.487 56.400 -0.072 0.000 0.840 232 E CB -0.065 29.583 29.700 -0.087 0.000 0.772 232 E HN 0.178 nan 8.360 nan 0.000 0.491 233 R N 0.737 121.183 120.500 -0.090 0.000 2.092 233 R HA 0.060 4.400 4.340 -0.001 0.000 0.231 233 R C 1.225 177.498 176.300 -0.045 0.000 1.119 233 R CA 0.594 56.641 56.100 -0.089 0.000 0.970 233 R CB -0.423 29.813 30.300 -0.106 0.000 0.864 233 R HN 0.273 nan 8.270 nan 0.000 0.440 234 I N 0.000 120.556 120.570 -0.024 0.000 2.984 234 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 234 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 234 I CB 0.000 38.004 38.000 0.007 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494