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 1keq_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY AFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENCKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFRL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 25 G C 0.000 174.919 174.900 0.032 0.000 0.946 25 G CA 0.000 45.118 45.100 0.030 0.000 0.502 26 T N -2.244 112.334 114.554 0.040 0.000 3.054 26 T HA 0.276 4.624 4.350 -0.003 0.000 0.255 26 T C 0.900 175.636 174.700 0.060 0.000 1.035 26 T CA -0.050 62.074 62.100 0.040 0.000 0.941 26 T CB 0.163 69.053 68.868 0.036 0.000 1.026 26 T HN 0.403 nan 8.240 nan 0.000 0.533 27 R N 1.466 122.015 120.500 0.081 0.000 2.795 27 R HA 0.298 4.636 4.340 -0.003 0.000 0.320 27 R C -0.534 175.856 176.300 0.150 0.000 1.223 27 R CA -0.446 55.731 56.100 0.128 0.000 1.305 27 R CB 0.565 30.948 30.300 0.139 0.000 1.318 27 R HN 0.282 nan 8.270 nan 0.000 0.636 28 Q N 0.648 120.512 119.800 0.107 0.000 2.260 28 Q HA 0.390 4.728 4.340 -0.003 0.000 0.242 28 Q C -0.108 175.952 176.000 0.098 0.000 0.932 28 Q CA 0.081 55.942 55.803 0.096 0.000 0.891 28 Q CB 2.098 30.863 28.738 0.044 0.000 1.222 28 Q HN 0.098 nan 8.270 nan 0.000 0.453 29 S N 1.875 117.624 115.700 0.081 0.000 2.599 29 S HA 0.667 5.136 4.470 -0.003 0.000 0.294 29 S C -2.372 172.149 174.600 -0.132 0.000 1.094 29 S CA -1.128 57.048 58.200 -0.040 0.000 0.931 29 S CB 2.131 65.307 63.200 -0.040 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.551 nan 4.420 nan 0.000 0.282 30 P C -0.938 176.133 177.300 -0.381 0.000 1.287 30 P CA -0.577 62.108 63.100 -0.693 0.000 0.792 30 P CB 0.488 31.623 31.700 -0.941 0.000 1.163 31 I N -4.017 116.349 120.570 -0.341 0.000 3.174 31 I HA 0.578 4.747 4.170 -0.003 0.000 0.313 31 I C -0.710 175.334 176.117 -0.122 0.000 1.155 31 I CA -1.324 59.846 61.300 -0.216 0.000 0.977 31 I CB 2.034 39.820 38.000 -0.356 0.000 1.248 31 I HN 0.027 nan 8.210 nan 0.000 0.453 32 N N 3.338 121.960 118.700 -0.129 0.000 2.437 32 N HA 0.387 5.125 4.740 -0.003 0.000 0.243 32 N C -0.858 174.556 175.510 -0.160 0.000 1.041 32 N CA -0.396 52.594 53.050 -0.101 0.000 0.940 32 N CB 0.336 38.773 38.487 -0.083 0.000 1.133 32 N HN 0.639 nan 8.380 nan 0.000 0.506 33 I N 3.229 123.676 120.570 -0.206 0.000 2.483 33 I HA 0.010 4.178 4.170 -0.003 0.000 0.291 33 I C 0.400 176.339 176.117 -0.297 0.000 1.112 33 I CA 0.062 61.129 61.300 -0.390 0.000 1.350 33 I CB 0.072 37.627 38.000 -0.740 0.000 1.419 33 I HN 0.337 nan 8.210 nan 0.000 0.523 34 Q N 4.459 124.146 119.800 -0.188 0.000 2.309 34 Q HA 0.108 4.446 4.340 -0.003 0.000 0.264 34 Q C 0.241 176.270 176.000 0.047 0.000 1.008 34 Q CA -0.741 55.042 55.803 -0.034 0.000 0.853 34 Q CB 2.060 30.792 28.738 -0.010 0.000 1.314 34 Q HN 0.704 nan 8.270 nan 0.000 0.448 35 W N 4.420 125.722 121.300 0.004 0.000 2.321 35 W HA -0.277 4.382 4.660 -0.003 0.000 0.306 35 W C 1.737 178.273 176.519 0.029 0.000 1.217 35 W CA 2.138 59.517 57.345 0.057 0.000 1.257 35 W CB 0.225 29.727 29.460 0.071 0.000 1.145 35 W HN 0.713 nan 8.180 nan 0.000 0.509 36 K N -0.696 119.729 120.400 0.042 0.000 2.211 36 K HA -0.196 4.122 4.320 -0.003 0.000 0.204 36 K C 1.093 177.525 176.600 -0.279 0.000 1.047 36 K CA 2.076 58.236 56.287 -0.212 0.000 0.935 36 K CB -0.607 31.935 32.500 0.071 0.000 0.728 36 K HN 0.139 nan 8.250 nan 0.000 0.452 37 D N 0.658 120.944 120.400 -0.189 0.000 2.360 37 D HA 0.051 4.690 4.640 -0.003 0.000 0.210 37 D C -0.158 176.046 176.300 -0.161 0.000 1.047 37 D CA 0.161 54.068 54.000 -0.156 0.000 0.854 37 D CB 0.481 41.212 40.800 -0.115 0.000 0.936 37 D HN 0.096 nan 8.370 nan 0.000 0.514 38 S N 0.611 116.190 115.700 -0.202 0.000 2.548 38 S HA 0.285 4.754 4.470 -0.003 0.000 0.277 38 S C -0.069 174.431 174.600 -0.166 0.000 1.315 38 S CA -0.478 57.648 58.200 -0.123 0.000 1.050 38 S CB 2.385 65.567 63.200 -0.030 0.000 0.918 38 S HN 0.006 nan 8.310 nan 0.000 0.497 39 V N 4.917 124.787 119.914 -0.074 0.000 2.531 39 V HA 0.453 4.571 4.120 -0.003 0.000 0.301 39 V C -1.380 174.709 176.094 -0.007 0.000 1.034 39 V CA -0.886 61.376 62.300 -0.063 0.000 0.865 39 V CB 1.394 33.185 31.823 -0.054 0.000 0.995 39 V HN 0.834 nan 8.190 nan 0.000 0.424 40 Y N 5.553 125.759 120.300 -0.157 0.000 2.402 40 Y HA 0.485 5.033 4.550 -0.003 0.000 0.333 40 Y C -0.034 175.794 175.900 -0.120 0.000 1.076 40 Y CA -0.618 57.374 58.100 -0.179 0.000 1.299 40 Y CB 1.089 39.445 38.460 -0.172 0.000 1.197 40 Y HN 0.786 nan 8.280 nan 0.000 0.517 41 D N 9.058 129.216 120.400 -0.404 0.000 2.462 41 D HA 0.285 4.923 4.640 -0.003 0.000 0.249 41 D C -2.059 173.839 176.300 -0.670 0.000 1.117 41 D CA -2.464 51.264 54.000 -0.452 0.000 0.900 41 D CB 1.236 41.926 40.800 -0.183 0.000 1.039 41 D HN 0.391 nan 8.370 nan 0.000 0.516 42 P HA -0.118 nan 4.420 nan 0.000 0.230 42 P C 0.840 177.983 177.300 -0.261 0.000 1.158 42 P CA 0.593 63.289 63.100 -0.673 0.000 0.769 42 P CB 0.575 31.931 31.700 -0.575 0.000 0.807 43 Q N -0.251 119.418 119.800 -0.219 0.000 2.378 43 Q HA 0.096 4.434 4.340 -0.003 0.000 0.205 43 Q C 1.126 177.088 176.000 -0.064 0.000 0.954 43 Q CA 0.060 55.796 55.803 -0.110 0.000 0.901 43 Q CB -0.493 28.190 28.738 -0.092 0.000 0.981 43 Q HN 0.409 nan 8.270 nan 0.000 0.483 44 L N 1.874 123.058 121.223 -0.066 0.000 2.628 44 L HA -0.044 4.294 4.340 -0.003 0.000 0.274 44 L C 0.550 177.435 176.870 0.026 0.000 1.209 44 L CA -0.390 54.452 54.840 0.004 0.000 0.930 44 L CB 0.063 42.141 42.059 0.032 0.000 1.183 44 L HN 0.028 nan 8.230 nan 0.000 0.492 45 A N 6.722 129.561 122.820 0.031 0.000 2.406 45 A HA 0.431 4.749 4.320 -0.003 0.000 0.243 45 A C -2.159 175.456 177.584 0.050 0.000 1.082 45 A CA -1.184 50.869 52.037 0.027 0.000 0.786 45 A CB -0.279 18.729 19.000 0.014 0.000 1.029 45 A HN 0.506 nan 8.150 nan 0.000 0.495 46 P HA 0.130 nan 4.420 nan 0.000 0.264 46 P C -0.605 176.709 177.300 0.023 0.000 1.193 46 P CA -0.012 63.114 63.100 0.044 0.000 0.763 46 P CB 0.251 31.963 31.700 0.020 0.000 0.810 47 L N 5.305 126.550 121.223 0.036 0.000 2.361 47 L HA 0.208 4.546 4.340 -0.003 0.000 0.278 47 L C 0.158 176.973 176.870 -0.092 0.000 1.113 47 L CA 0.285 55.087 54.840 -0.063 0.000 0.849 47 L CB -0.172 41.804 42.059 -0.138 0.000 1.155 47 L HN 0.196 nan 8.230 nan 0.000 0.452 48 R N 4.965 125.394 120.500 -0.117 0.000 2.207 48 R HA 0.480 4.818 4.340 -0.003 0.000 0.334 48 R C -1.203 174.979 176.300 -0.197 0.000 1.013 48 R CA -0.583 55.445 56.100 -0.120 0.000 0.858 48 R CB 1.255 31.508 30.300 -0.078 0.000 1.094 48 R HN 0.441 nan 8.270 nan 0.000 0.457 49 V N 1.817 121.594 119.914 -0.228 0.000 2.378 49 V HA 0.406 4.524 4.120 -0.003 0.000 0.288 49 V C -0.009 175.842 176.094 -0.405 0.000 1.016 49 V CA -0.504 61.566 62.300 -0.384 0.000 0.840 49 V CB 1.697 33.307 31.823 -0.355 0.000 0.994 49 V HN 0.742 nan 8.190 nan 0.000 0.431 50 S N 4.654 120.049 115.700 -0.509 0.000 2.680 50 S HA 0.674 5.142 4.470 -0.003 0.000 0.262 50 S C -1.465 172.964 174.600 -0.286 0.000 1.138 50 S CA -0.414 57.593 58.200 -0.322 0.000 1.072 50 S CB 0.417 63.540 63.200 -0.129 0.000 1.097 50 S HN 0.477 nan 8.310 nan 0.000 0.468 51 Y N 1.745 122.057 120.300 0.020 0.000 2.457 51 Y HA 0.521 5.069 4.550 -0.003 0.000 0.333 51 Y C 0.298 176.235 175.900 0.063 0.000 1.119 51 Y CA -1.357 56.760 58.100 0.029 0.000 1.143 51 Y CB 0.839 39.292 38.460 -0.013 0.000 1.230 51 Y HN 0.572 nan 8.280 nan 0.000 0.469 52 D N 0.927 121.497 120.400 0.283 0.000 2.443 52 D HA 0.399 5.037 4.640 -0.003 0.000 0.221 52 D C 0.689 177.159 176.300 0.283 0.000 1.097 52 D CA -0.131 54.002 54.000 0.222 0.000 0.865 52 D CB 1.224 42.138 40.800 0.190 0.000 1.034 52 D HN 0.654 nan 8.370 nan 0.000 0.511 53 A N 3.923 126.892 122.820 0.248 0.000 1.940 53 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 53 A C 2.083 179.827 177.584 0.266 0.000 1.176 53 A CA 1.749 53.955 52.037 0.281 0.000 0.631 53 A CB -0.637 18.470 19.000 0.177 0.000 0.814 53 A HN 0.654 nan 8.150 nan 0.000 0.446 54 A N 0.192 123.129 122.820 0.195 0.000 2.178 54 A HA 0.019 4.337 4.320 -0.003 0.000 0.218 54 A C 2.180 179.861 177.584 0.162 0.000 1.157 54 A CA 1.774 53.903 52.037 0.153 0.000 0.689 54 A CB -0.759 18.311 19.000 0.117 0.000 0.787 54 A HN 1.015 nan 8.150 nan 0.000 0.465 55 S N -1.914 113.930 115.700 0.240 0.000 2.593 55 S HA 0.049 4.517 4.470 -0.003 0.000 0.217 55 S C 0.708 175.414 174.600 0.177 0.000 0.966 55 S CA 0.143 58.495 58.200 0.254 0.000 0.914 55 S CB -1.336 62.069 63.200 0.342 0.000 0.776 55 S HN 0.509 nan 8.310 nan 0.000 0.523 56 C N 2.497 121.809 119.300 0.019 0.000 2.662 56 C HA 0.456 4.914 4.460 -0.003 0.000 0.420 56 C C 1.640 176.457 174.990 -0.288 0.000 1.314 56 C CA -0.352 58.322 59.018 -0.574 0.000 1.963 56 C CB 0.067 27.567 27.740 -0.401 0.000 2.686 56 C HN 0.562 nan 8.230 nan 0.000 0.609 57 R N 2.269 122.552 120.500 -0.362 0.000 2.306 57 R HA 0.255 4.593 4.340 -0.003 0.000 0.183 57 R C -0.637 175.695 176.300 0.053 0.000 0.937 57 R CA 0.730 56.784 56.100 -0.076 0.000 1.118 57 R CB -0.082 30.252 30.300 0.057 0.000 1.224 57 R HN 0.879 nan 8.270 nan 0.000 0.597 58 Y N -1.686 118.509 120.300 -0.174 0.000 2.713 58 Y HA 0.667 5.215 4.550 -0.004 0.000 0.335 58 Y C -1.468 174.402 175.900 -0.050 0.000 1.222 58 Y CA -1.507 56.533 58.100 -0.099 0.000 1.061 58 Y CB 1.003 39.419 38.460 -0.074 0.000 1.314 58 Y HN -0.103 nan 8.280 nan 0.000 0.453 59 L N 3.384 124.717 121.223 0.184 0.000 2.365 59 L HA 0.722 5.060 4.340 -0.003 0.000 0.273 59 L C -1.651 175.481 176.870 0.436 0.000 1.000 59 L CA -0.472 54.476 54.840 0.180 0.000 0.819 59 L CB 1.577 43.673 42.059 0.060 0.000 1.284 59 L HN 0.909 nan 8.230 nan 0.000 0.418 60 W N 3.164 124.542 121.300 0.131 0.000 3.075 60 W HA 0.391 5.052 4.660 0.002 0.000 0.334 60 W C -1.787 174.829 176.519 0.162 0.000 1.243 60 W CA -1.188 56.255 57.345 0.163 0.000 1.170 60 W CB 0.916 30.517 29.460 0.236 0.000 1.452 60 W HN 0.491 nan 8.180 nan 0.000 0.572 61 N N 1.725 120.525 118.700 0.166 0.000 2.420 61 N HA 0.096 4.834 4.740 -0.003 0.000 0.249 61 N C 0.990 176.416 175.510 -0.141 0.000 1.033 61 N CA 0.410 53.462 53.050 0.003 0.000 0.944 61 N CB 1.392 39.937 38.487 0.096 0.000 1.113 61 N HN 0.516 nan 8.380 nan 0.000 0.502 62 T N 0.548 114.781 114.554 -0.535 0.000 3.118 62 T HA 0.168 4.516 4.350 -0.003 0.000 0.260 62 T C 1.229 175.877 174.700 -0.087 0.000 1.139 62 T CA 0.742 62.436 62.100 -0.677 0.000 1.085 62 T CB -0.164 68.207 68.868 -0.829 0.000 0.934 62 T HN 0.633 nan 8.240 nan 0.000 0.518 63 G N -0.011 108.818 108.800 0.049 0.000 2.194 63 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.236 63 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.236 63 G C 0.310 175.408 174.900 0.330 0.000 0.987 63 G CA 0.413 45.625 45.100 0.188 0.000 0.635 63 G HN 0.587 nan 8.290 nan 0.000 0.520 64 Y N 0.223 120.570 120.300 0.079 0.000 2.550 64 Y HA 0.672 5.220 4.550 -0.003 0.000 0.275 64 Y C 0.947 176.863 175.900 0.027 0.000 1.148 64 Y CA 1.537 59.712 58.100 0.123 0.000 1.200 64 Y CB 0.669 39.110 38.460 -0.031 0.000 1.299 64 Y HN 0.985 nan 8.280 nan 0.000 0.509 65 A N -0.123 122.629 122.820 -0.113 0.000 2.524 65 A HA 0.588 4.906 4.320 -0.003 0.000 0.303 65 A C -1.952 175.635 177.584 0.006 0.000 1.195 65 A CA -0.292 51.629 52.037 -0.195 0.000 0.651 65 A CB 0.044 18.826 19.000 -0.363 0.000 1.323 65 A HN 0.357 nan 8.150 nan 0.000 0.479 66 F N -0.417 119.542 119.950 0.014 0.000 2.480 66 F HA 0.848 5.372 4.527 -0.004 0.000 0.329 66 F C -0.452 175.283 175.800 -0.108 0.000 1.091 66 F CA -0.587 57.341 58.000 -0.119 0.000 0.972 66 F CB 1.652 40.579 39.000 -0.123 0.000 1.150 66 F HN 0.749 nan 8.300 nan 0.000 0.467 67 Q N 2.762 122.462 119.800 -0.167 0.000 2.345 67 Q HA 0.663 5.001 4.340 -0.003 0.000 0.275 67 Q C -2.215 173.697 176.000 -0.147 0.000 1.063 67 Q CA -0.992 54.666 55.803 -0.242 0.000 0.819 67 Q CB 2.893 31.409 28.738 -0.370 0.000 1.356 67 Q HN 0.809 nan 8.270 nan 0.000 0.418 68 V N 3.560 123.218 119.914 -0.426 0.000 2.370 68 V HA 0.389 4.507 4.120 -0.003 0.000 0.283 68 V C -0.473 175.372 176.094 -0.416 0.000 1.023 68 V CA -0.629 61.334 62.300 -0.563 0.000 0.857 68 V CB 1.500 32.637 31.823 -1.143 0.000 0.985 68 V HN 0.720 nan 8.190 nan 0.000 0.443 69 E N 3.615 123.507 120.200 -0.513 0.000 2.204 69 E HA 0.588 4.936 4.350 -0.003 0.000 0.276 69 E C -1.220 175.119 176.600 -0.435 0.000 0.974 69 E CA -0.308 55.840 56.400 -0.420 0.000 0.815 69 E CB 2.286 31.464 29.700 -0.870 0.000 1.119 69 E HN 0.429 nan 8.360 nan 0.000 0.393 70 F N 0.299 120.166 119.950 -0.138 0.000 2.579 70 F HA 0.167 4.691 4.527 -0.004 0.000 0.324 70 F C 0.557 176.379 175.800 0.037 0.000 1.058 70 F CA -1.092 56.895 58.000 -0.023 0.000 0.944 70 F CB 1.117 40.134 39.000 0.028 0.000 1.245 70 F HN 0.169 nan 8.300 nan 0.000 0.477 71 D N 1.528 122.076 120.400 0.246 0.000 2.365 71 D HA 0.080 4.718 4.640 -0.003 0.000 0.237 71 D C -0.060 176.387 176.300 0.244 0.000 1.190 71 D CA -0.275 53.843 54.000 0.197 0.000 0.867 71 D CB 0.342 41.233 40.800 0.151 0.000 1.050 71 D HN 0.507 nan 8.370 nan 0.000 0.491 72 D N 1.795 122.351 120.400 0.260 0.000 2.538 72 D HA 0.013 4.651 4.640 -0.003 0.000 0.234 72 D C 0.713 177.177 176.300 0.273 0.000 1.191 72 D CA -0.261 53.922 54.000 0.305 0.000 0.828 72 D CB 0.231 41.315 40.800 0.473 0.000 0.981 72 D HN 0.083 nan 8.370 nan 0.000 0.490 73 S N -0.209 115.611 115.700 0.200 0.000 2.355 73 S HA -0.061 4.408 4.470 -0.003 0.000 0.222 73 S C 1.332 176.009 174.600 0.129 0.000 1.031 73 S CA 0.783 59.078 58.200 0.159 0.000 0.993 73 S CB -0.286 62.986 63.200 0.119 0.000 0.859 73 S HN 0.766 nan 8.310 nan 0.000 0.453 74 C N 1.505 120.872 119.300 0.112 0.000 2.443 74 C HA 0.564 5.022 4.460 -0.003 0.000 0.369 74 C C 0.941 175.957 174.990 0.043 0.000 1.241 74 C CA -0.870 58.189 59.018 0.067 0.000 2.413 74 C CB 0.418 28.197 27.740 0.065 0.000 2.451 74 C HN 0.549 nan 8.230 nan 0.000 0.595 75 E N 0.271 120.449 120.200 -0.037 0.000 2.585 75 E HA 0.044 4.392 4.350 -0.003 0.000 0.206 75 E C 0.376 176.782 176.600 -0.323 0.000 1.007 75 E CA 0.118 56.428 56.400 -0.150 0.000 1.028 75 E CB 0.004 29.582 29.700 -0.204 0.000 1.087 75 E HN 0.874 nan 8.360 nan 0.000 0.455 76 D N -0.642 119.687 120.400 -0.119 0.000 2.424 76 D HA -0.002 4.636 4.640 -0.003 0.000 0.220 76 D C -0.106 176.230 176.300 0.060 0.000 1.150 76 D CA -0.214 53.730 54.000 -0.094 0.000 0.831 76 D CB 0.696 41.471 40.800 -0.042 0.000 0.981 76 D HN -0.051 nan 8.370 nan 0.000 0.500 77 S N -0.436 115.368 115.700 0.174 0.000 2.664 77 S HA 0.645 5.113 4.470 -0.003 0.000 0.262 77 S C -0.167 174.648 174.600 0.358 0.000 1.229 77 S CA 0.057 58.415 58.200 0.264 0.000 1.151 77 S CB 0.440 63.782 63.200 0.238 0.000 1.054 77 S HN 0.554 nan 8.310 nan 0.000 0.483 78 G N 3.484 112.463 108.800 0.298 0.000 2.452 78 G HA2 0.318 4.276 3.960 -0.003 0.000 0.224 78 G HA3 0.318 4.276 3.960 -0.003 0.000 0.224 78 G C -1.498 173.257 174.900 -0.240 0.000 1.208 78 G CA -0.103 45.071 45.100 0.123 0.000 0.946 78 G HN 1.183 nan 8.290 nan 0.000 0.481 79 I N -1.660 118.615 120.570 -0.492 0.000 2.934 79 I HA 0.933 5.101 4.170 -0.003 0.000 0.306 79 I C -0.200 175.682 176.117 -0.391 0.000 1.110 79 I CA -0.728 60.294 61.300 -0.464 0.000 1.019 79 I CB 2.335 39.976 38.000 -0.598 0.000 1.227 79 I HN 1.153 nan 8.210 nan 0.000 0.434 80 S N 1.784 117.345 115.700 -0.231 0.000 2.672 80 S HA 0.957 5.425 4.470 -0.003 0.000 0.271 80 S C -0.072 174.459 174.600 -0.114 0.000 1.171 80 S CA -0.215 57.917 58.200 -0.114 0.000 0.817 80 S CB 0.963 64.172 63.200 0.015 0.000 1.150 80 S HN 2.404 nan 8.310 nan 0.000 0.478 81 G N -0.103 108.660 108.800 -0.063 0.000 2.632 81 G HA2 0.342 4.300 3.960 -0.003 0.000 0.224 81 G HA3 0.342 4.300 3.960 -0.003 0.000 0.224 81 G C 1.034 175.897 174.900 -0.061 0.000 1.341 81 G CA 0.639 45.711 45.100 -0.047 0.000 0.880 81 G HN 2.693 nan 8.290 nan 0.000 0.566 82 G N -0.613 108.182 108.800 -0.008 0.000 2.611 82 G HA2 -0.058 3.901 3.960 -0.003 0.000 0.301 82 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.301 82 G C -0.371 174.548 174.900 0.031 0.000 1.233 82 G CA 1.607 46.739 45.100 0.052 0.000 0.993 82 G HN 1.651 nan 8.290 nan 0.000 0.553 83 P HA 0.279 nan 4.420 nan 0.000 0.256 83 P C 0.272 177.545 177.300 -0.044 0.000 1.384 83 P CA 0.246 63.351 63.100 0.007 0.000 0.879 83 P CB -0.164 31.559 31.700 0.039 0.000 1.403 84 L N -0.755 120.421 121.223 -0.078 0.000 2.309 84 L HA 0.486 4.825 4.340 -0.003 0.000 0.282 84 L C 1.914 178.813 176.870 0.047 0.000 1.036 84 L CA -0.658 54.149 54.840 -0.054 0.000 0.806 84 L CB 1.300 43.250 42.059 -0.182 0.000 1.220 84 L HN -0.147 nan 8.230 nan 0.000 0.429 85 G N 2.153 111.024 108.800 0.118 0.000 2.484 85 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.218 85 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.218 85 G C 0.418 175.365 174.900 0.079 0.000 1.130 85 G CA 0.194 45.345 45.100 0.085 0.000 0.784 85 G HN 0.811 nan 8.290 nan 0.000 0.543 86 N N -2.121 116.661 118.700 0.135 0.000 3.339 86 N HA 0.011 4.749 4.740 -0.003 0.000 0.275 86 N C -1.538 174.074 175.510 0.171 0.000 1.514 86 N CA -0.758 52.349 53.050 0.095 0.000 0.879 86 N CB 0.435 38.934 38.487 0.020 0.000 1.557 86 N HN -0.038 nan 8.380 nan 0.000 0.524 87 H N -0.033 119.043 119.070 0.009 0.000 2.928 87 H HA 0.134 4.687 4.556 -0.004 0.000 0.338 87 H C -1.159 174.163 175.328 -0.010 0.000 1.047 87 H CA 0.973 57.024 56.048 0.005 0.000 1.435 87 H CB 0.282 30.003 29.762 -0.068 0.000 1.428 87 H HN 0.390 nan 8.280 nan 0.000 0.590 88 Y N 3.511 123.417 120.300 -0.656 0.000 2.376 88 Y HA 0.315 4.864 4.550 -0.002 0.000 0.340 88 Y C 0.481 176.021 175.900 -0.599 0.000 0.965 88 Y CA -0.816 57.000 58.100 -0.473 0.000 1.078 88 Y CB 1.168 39.448 38.460 -0.300 0.000 1.193 88 Y HN 0.508 nan 8.280 nan 0.000 0.452 89 R N 2.650 122.907 120.500 -0.405 0.000 2.390 89 R HA 0.339 4.677 4.340 -0.003 0.000 0.291 89 R C -0.830 175.465 176.300 -0.008 0.000 1.070 89 R CA -1.006 54.962 56.100 -0.219 0.000 1.014 89 R CB 0.901 30.938 30.300 -0.438 0.000 1.007 89 R HN 0.520 nan 8.270 nan 0.000 0.466 90 L N 2.983 124.279 121.223 0.120 0.000 2.455 90 L HA 0.036 4.375 4.340 -0.003 0.000 0.272 90 L C 0.753 177.645 176.870 0.037 0.000 1.174 90 L CA 0.798 55.608 54.840 -0.050 0.000 0.869 90 L CB 0.760 42.700 42.059 -0.198 0.000 1.130 90 L HN 0.562 nan 8.230 nan 0.000 0.474 91 K N 2.321 122.753 120.400 0.053 0.000 2.362 91 K HA 0.273 4.591 4.320 -0.003 0.000 0.203 91 K C -0.550 176.150 176.600 0.166 0.000 1.198 91 K CA 0.952 57.360 56.287 0.203 0.000 0.908 91 K CB 0.438 33.103 32.500 0.275 0.000 1.236 91 K HN 0.856 nan 8.250 nan 0.000 0.487 92 Q N -1.217 118.626 119.800 0.072 0.000 2.687 92 Q HA 0.450 4.788 4.340 -0.003 0.000 0.295 92 Q C -1.281 174.771 176.000 0.087 0.000 0.920 92 Q CA -1.083 54.789 55.803 0.115 0.000 0.766 92 Q CB 1.052 29.860 28.738 0.116 0.000 1.467 92 Q HN 0.022 nan 8.270 nan 0.000 0.415 93 F N -1.434 118.536 119.950 0.033 0.000 2.619 93 F HA 0.898 5.424 4.527 -0.002 0.000 0.308 93 F C -1.124 174.578 175.800 -0.162 0.000 1.097 93 F CA -0.634 57.280 58.000 -0.142 0.000 0.953 93 F CB 1.857 40.710 39.000 -0.246 0.000 1.287 93 F HN 0.875 nan 8.300 nan 0.000 0.446 94 H N -0.119 118.877 119.070 -0.123 0.000 2.966 94 H HA 0.672 5.226 4.556 -0.003 0.000 0.330 94 H C -2.219 172.722 175.328 -0.645 0.000 1.292 94 H CA -1.247 54.581 56.048 -0.366 0.000 1.127 94 H CB 1.886 31.476 29.762 -0.286 0.000 1.863 94 H HN 0.632 nan 8.280 nan 0.000 0.543 95 F N -0.089 119.593 119.950 -0.446 0.000 2.579 95 F HA 0.484 5.009 4.527 -0.003 0.000 0.324 95 F C 0.206 175.831 175.800 -0.292 0.000 1.058 95 F CA -0.625 57.194 58.000 -0.302 0.000 0.944 95 F CB 1.822 40.612 39.000 -0.350 0.000 1.245 95 F HN 0.406 nan 8.300 nan 0.000 0.477 96 H N 0.358 119.602 119.070 0.291 0.000 2.679 96 H HA 0.389 4.943 4.556 -0.003 0.000 0.360 96 H C -1.431 174.135 175.328 0.396 0.000 1.105 96 H CA -0.896 55.207 56.048 0.092 0.000 1.196 96 H CB 2.234 32.037 29.762 0.068 0.000 1.636 96 H HN 0.830 nan 8.280 nan 0.000 0.531 97 W N 1.416 122.919 121.300 0.338 0.000 2.988 97 W HA 0.668 5.325 4.660 -0.004 0.000 0.355 97 W C -0.871 175.818 176.519 0.284 0.000 1.233 97 W CA -1.290 56.235 57.345 0.300 0.000 1.176 97 W CB 0.426 30.099 29.460 0.354 0.000 1.477 97 W HN 0.707 nan 8.180 nan 0.000 0.582 98 G N -0.624 108.409 108.800 0.388 0.000 2.820 98 G HA2 0.525 4.483 3.960 -0.003 0.000 0.291 98 G HA3 0.525 4.483 3.960 -0.003 0.000 0.291 98 G C 0.196 175.158 174.900 0.103 0.000 1.323 98 G CA -0.563 44.644 45.100 0.178 0.000 1.055 98 G HN 1.174 nan 8.290 nan 0.000 0.520 99 A N -1.203 121.615 122.820 -0.003 0.000 2.066 99 A HA 0.374 4.692 4.320 -0.003 0.000 0.218 99 A C 1.474 178.935 177.584 -0.205 0.000 1.157 99 A CA 1.985 54.034 52.037 0.020 0.000 0.670 99 A CB -0.590 18.538 19.000 0.212 0.000 0.804 99 A HN 1.405 nan 8.150 nan 0.000 0.453 100 T N -5.591 108.608 114.554 -0.592 0.000 2.812 100 T HA 0.402 4.751 4.350 -0.003 0.000 0.294 100 T C -0.438 173.958 174.700 -0.506 0.000 1.159 100 T CA -0.192 61.610 62.100 -0.496 0.000 1.008 100 T CB 0.985 69.540 68.868 -0.521 0.000 1.289 100 T HN -0.046 nan 8.240 nan 0.000 0.514 101 D N 0.324 120.546 120.400 -0.297 0.000 2.378 101 D HA -0.015 4.623 4.640 -0.003 0.000 0.222 101 D C 1.413 177.609 176.300 -0.173 0.000 0.980 101 D CA 0.534 54.419 54.000 -0.192 0.000 0.907 101 D CB 0.151 40.888 40.800 -0.105 0.000 0.899 101 D HN 0.519 nan 8.370 nan 0.000 0.527 102 E N -0.255 119.793 120.200 -0.252 0.000 2.427 102 E HA 0.002 4.350 4.350 -0.003 0.000 0.196 102 E C 0.642 177.328 176.600 0.143 0.000 1.028 102 E CA 0.278 56.665 56.400 -0.021 0.000 0.864 102 E CB 0.096 29.890 29.700 0.157 0.000 0.813 102 E HN 0.498 nan 8.360 nan 0.000 0.514 103 W N -2.786 118.494 121.300 -0.034 0.000 2.895 103 W HA 0.577 5.234 4.660 -0.003 0.000 0.377 103 W C 0.454 176.935 176.519 -0.063 0.000 1.191 103 W CA -0.398 56.880 57.345 -0.110 0.000 1.179 103 W CB 0.337 29.713 29.460 -0.141 0.000 1.469 103 W HN -0.082 nan 8.180 nan 0.000 0.577 104 G N -0.031 108.817 108.800 0.079 0.000 3.211 104 G HA2 0.077 4.035 3.960 -0.003 0.000 0.202 104 G HA3 0.077 4.035 3.960 -0.003 0.000 0.202 104 G C 0.184 175.118 174.900 0.056 0.000 1.035 104 G CA 0.027 45.173 45.100 0.076 0.000 0.846 104 G HN 1.275 nan 8.290 nan 0.000 0.464 105 S N 0.647 116.409 115.700 0.104 0.000 2.584 105 S HA 0.521 4.989 4.470 -0.003 0.000 0.270 105 S C 0.930 175.589 174.600 0.098 0.000 1.346 105 S CA 0.695 59.038 58.200 0.237 0.000 1.018 105 S CB 1.849 65.333 63.200 0.474 0.000 0.899 105 S HN 0.377 nan 8.310 nan 0.000 0.542 106 E N 1.007 121.309 120.200 0.170 0.000 2.045 106 E HA 0.006 4.354 4.350 -0.003 0.000 0.190 106 E C 0.058 176.662 176.600 0.006 0.000 0.968 106 E CA 0.701 57.128 56.400 0.045 0.000 0.813 106 E CB -0.246 29.420 29.700 -0.056 0.000 0.780 106 E HN 0.782 nan 8.360 nan 0.000 0.455 107 H N -0.145 119.034 119.070 0.182 0.000 2.603 107 H HA 0.403 4.957 4.556 -0.003 0.000 0.370 107 H C -0.373 175.101 175.328 0.243 0.000 1.225 107 H CA 0.094 56.250 56.048 0.181 0.000 1.410 107 H CB 0.991 30.899 29.762 0.244 0.000 1.495 107 H HN 0.154 nan 8.280 nan 0.000 0.602 108 A N 1.027 123.974 122.820 0.213 0.000 2.469 108 A HA 0.618 4.936 4.320 -0.003 0.000 0.299 108 A C -1.261 176.321 177.584 -0.005 0.000 1.098 108 A CA -0.685 51.371 52.037 0.030 0.000 0.737 108 A CB 1.305 20.275 19.000 -0.050 0.000 1.312 108 A HN 0.447 nan 8.150 nan 0.000 0.414 109 V N 2.322 122.198 119.914 -0.064 0.000 2.376 109 V HA 0.335 4.453 4.120 -0.003 0.000 0.287 109 V C -0.578 175.511 176.094 -0.007 0.000 1.015 109 V CA -0.357 61.911 62.300 -0.055 0.000 0.834 109 V CB 0.927 32.789 31.823 0.066 0.000 1.001 109 V HN 0.991 nan 8.190 nan 0.000 0.428 110 D N 4.629 125.016 120.400 -0.021 0.000 2.701 110 D HA -0.217 4.421 4.640 -0.003 0.000 0.235 110 D C 1.343 177.646 176.300 0.005 0.000 1.155 110 D CA 1.575 55.585 54.000 0.017 0.000 0.649 110 D CB -0.828 40.009 40.800 0.062 0.000 1.050 110 D HN 1.358 nan 8.370 nan 0.000 0.425 111 G N -0.146 108.642 108.800 -0.020 0.000 2.199 111 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.254 111 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.254 111 G C 0.134 175.010 174.900 -0.039 0.000 0.982 111 G CA 0.649 45.732 45.100 -0.029 0.000 0.632 111 G HN 0.755 nan 8.290 nan 0.000 0.529 112 H N 1.389 120.364 119.070 -0.158 0.000 2.562 112 H HA 0.651 5.206 4.556 -0.003 0.000 0.314 112 H C 0.029 175.148 175.328 -0.349 0.000 1.079 112 H CA 0.715 56.605 56.048 -0.262 0.000 1.349 112 H CB 0.877 30.432 29.762 -0.345 0.000 1.432 112 H HN 0.065 nan 8.280 nan 0.000 0.479 113 T N 5.725 119.750 114.554 -0.881 0.000 2.829 113 T HA 0.233 4.581 4.350 -0.003 0.000 0.282 113 T C -0.679 173.509 174.700 -0.853 0.000 0.990 113 T CA -0.352 61.377 62.100 -0.619 0.000 1.028 113 T CB 0.257 68.955 68.868 -0.283 0.000 0.951 113 T HN 0.414 nan 8.240 nan 0.000 0.460 114 Y N 3.218 123.327 120.300 -0.318 0.000 2.392 114 Y HA 0.289 4.837 4.550 -0.003 0.000 0.323 114 Y C -1.125 174.777 175.900 0.003 0.000 1.291 114 Y CA -2.175 55.853 58.100 -0.120 0.000 1.345 114 Y CB 0.693 39.167 38.460 0.025 0.000 1.320 114 Y HN 0.419 nan 8.280 nan 0.000 0.518 115 P HA -0.025 nan 4.420 nan 0.000 0.220 115 P C -0.346 177.092 177.300 0.229 0.000 1.148 115 P CA 1.471 64.649 63.100 0.129 0.000 0.803 115 P CB 0.545 32.287 31.700 0.070 0.000 0.782 116 A N -1.284 121.733 122.820 0.327 0.000 2.599 116 A HA 0.622 4.940 4.320 -0.003 0.000 0.290 116 A C -1.573 176.271 177.584 0.433 0.000 1.101 116 A CA -0.549 51.752 52.037 0.440 0.000 0.674 116 A CB 1.492 20.809 19.000 0.527 0.000 1.277 116 A HN -0.045 nan 8.150 nan 0.000 0.419 117 E N 0.083 120.529 120.200 0.409 0.000 2.290 117 E HA 0.518 4.866 4.350 -0.003 0.000 0.274 117 E C -2.031 174.592 176.600 0.039 0.000 0.889 117 E CA -0.647 55.890 56.400 0.229 0.000 0.760 117 E CB 1.831 31.648 29.700 0.196 0.000 1.206 117 E HN 0.747 nan 8.360 nan 0.000 0.419 118 L N 4.408 125.574 121.223 -0.095 0.000 2.295 118 L HA 0.451 4.789 4.340 -0.003 0.000 0.285 118 L C -1.524 175.191 176.870 -0.258 0.000 1.035 118 L CA -0.104 54.480 54.840 -0.427 0.000 0.806 118 L CB 1.086 42.893 42.059 -0.421 0.000 1.214 118 L HN 0.635 nan 8.230 nan 0.000 0.426 119 H N 5.375 124.177 119.070 -0.446 0.000 2.646 119 H HA 0.497 5.051 4.556 -0.003 0.000 0.328 119 H C -1.129 173.995 175.328 -0.341 0.000 0.998 119 H CA -0.877 54.981 56.048 -0.317 0.000 1.225 119 H CB 1.487 31.043 29.762 -0.343 0.000 1.457 119 H HN 0.492 nan 8.280 nan 0.000 0.505 120 L N 4.472 125.652 121.223 -0.072 0.000 2.265 120 L HA 0.288 4.626 4.340 -0.003 0.000 0.289 120 L C -0.447 176.318 176.870 -0.174 0.000 1.033 120 L CA -0.677 54.090 54.840 -0.121 0.000 0.814 120 L CB 1.311 43.319 42.059 -0.084 0.000 1.203 120 L HN 0.356 nan 8.230 nan 0.000 0.423 121 V N 2.905 122.687 119.914 -0.220 0.000 2.370 121 V HA 0.391 4.509 4.120 -0.003 0.000 0.279 121 V C -0.487 175.455 176.094 -0.254 0.000 1.029 121 V CA -0.649 61.568 62.300 -0.138 0.000 0.870 121 V CB 0.793 32.636 31.823 0.032 0.000 0.984 121 V HN 0.652 nan 8.190 nan 0.000 0.451 122 H N 3.511 122.608 119.070 0.044 0.000 2.679 122 H HA 0.669 5.224 4.556 -0.003 0.000 0.367 122 H C -0.688 174.816 175.328 0.292 0.000 1.162 122 H CA -0.739 55.381 56.048 0.119 0.000 1.181 122 H CB 1.597 31.366 29.762 0.012 0.000 1.693 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 0.963 122.413 121.300 0.251 0.000 2.761 123 W HA 0.409 5.068 4.660 -0.002 0.000 0.340 123 W C -0.722 175.761 176.519 -0.060 0.000 1.072 123 W CA -0.962 56.478 57.345 0.158 0.000 1.215 123 W CB 0.969 30.461 29.460 0.053 0.000 1.420 123 W HN 0.460 nan 8.180 nan 0.000 0.519 124 N N 2.295 120.890 118.700 -0.175 0.000 2.406 124 N HA -0.046 4.693 4.740 -0.003 0.000 0.269 124 N C 1.129 176.518 175.510 -0.202 0.000 1.210 124 N CA 0.531 53.162 53.050 -0.699 0.000 0.966 124 N CB 0.668 38.906 38.487 -0.415 0.000 1.293 124 N HN 0.460 nan 8.380 nan 0.000 0.491 125 S N 1.057 116.430 115.700 -0.544 0.000 2.607 125 S HA -0.016 4.452 4.470 -0.003 0.000 0.224 125 S C 1.366 175.886 174.600 -0.133 0.000 0.969 125 S CA 0.398 58.343 58.200 -0.426 0.000 0.927 125 S CB 0.185 62.964 63.200 -0.701 0.000 0.772 125 S HN 0.420 nan 8.310 nan 0.000 0.533 126 T N 1.720 116.175 114.554 -0.166 0.000 2.953 126 T HA 0.199 4.547 4.350 -0.003 0.000 0.247 126 T C 1.639 176.268 174.700 -0.117 0.000 1.029 126 T CA 0.706 62.736 62.100 -0.117 0.000 1.144 126 T CB -0.082 68.710 68.868 -0.126 0.000 0.870 126 T HN 0.461 nan 8.240 nan 0.000 0.446 127 K N -0.603 119.695 120.400 -0.169 0.000 2.314 127 K HA 0.089 4.407 4.320 -0.003 0.000 0.198 127 K C -0.585 175.657 176.600 -0.597 0.000 1.045 127 K CA 0.507 56.577 56.287 -0.363 0.000 0.988 127 K CB 0.294 32.547 32.500 -0.411 0.000 0.783 127 K HN 0.283 nan 8.250 nan 0.000 0.484 128 Y N -0.251 120.104 120.300 0.091 0.000 2.570 128 Y HA 0.176 4.723 4.550 -0.005 0.000 0.345 128 Y C 0.846 176.893 175.900 0.245 0.000 1.014 128 Y CA -1.008 57.181 58.100 0.148 0.000 1.063 128 Y CB 1.802 40.358 38.460 0.161 0.000 1.272 128 Y HN -0.104 nan 8.280 nan 0.000 0.477 129 E N 0.880 121.258 120.200 0.298 0.000 2.216 129 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 129 E C -0.592 176.058 176.600 0.083 0.000 0.988 129 E CA 0.934 57.450 56.400 0.194 0.000 0.834 129 E CB 0.266 30.023 29.700 0.095 0.000 0.772 129 E HN 0.814 nan 8.360 nan 0.000 0.479 130 N N -2.931 115.641 118.700 -0.215 0.000 3.046 130 N HA 0.016 4.754 4.740 -0.003 0.000 0.243 130 N C -0.117 174.687 175.510 -1.176 0.000 1.452 130 N CA -0.450 52.038 53.050 -0.935 0.000 0.882 130 N CB 0.529 38.735 38.487 -0.468 0.000 1.425 130 N HN -0.110 nan 8.380 nan 0.000 0.517 131 C N 0.118 118.445 119.300 -1.621 0.000 2.413 131 C HA -0.057 4.401 4.460 -0.003 0.000 0.277 131 C C 2.199 176.918 174.990 -0.452 0.000 1.228 131 C CA 1.480 59.888 59.018 -1.016 0.000 1.731 131 C CB -1.263 25.982 27.740 -0.826 0.000 2.042 131 C HN 0.862 nan 8.230 nan 0.000 0.468 132 K N 1.006 121.188 120.400 -0.364 0.000 2.034 132 K HA -0.182 4.136 4.320 -0.003 0.000 0.214 132 K C 2.035 178.516 176.600 -0.198 0.000 1.051 132 K CA 1.851 58.008 56.287 -0.216 0.000 0.931 132 K CB -0.333 32.067 32.500 -0.167 0.000 0.715 132 K HN 0.578 nan 8.250 nan 0.000 0.446 133 K N -0.489 119.787 120.400 -0.206 0.000 2.103 133 K HA 0.041 4.359 4.320 -0.003 0.000 0.204 133 K C 2.151 178.520 176.600 -0.385 0.000 1.052 133 K CA 1.048 57.231 56.287 -0.172 0.000 0.945 133 K CB -0.122 32.359 32.500 -0.033 0.000 0.722 133 K HN 0.162 nan 8.250 nan 0.000 0.443 134 A N 1.721 124.268 122.820 -0.455 0.000 1.972 134 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 134 A C 2.186 179.512 177.584 -0.431 0.000 1.169 134 A CA 1.987 53.588 52.037 -0.726 0.000 0.635 134 A CB -0.639 18.283 19.000 -0.130 0.000 0.810 134 A HN 0.392 nan 8.150 nan 0.000 0.446 135 S N -0.074 115.479 115.700 -0.245 0.000 2.442 135 S HA -0.098 4.370 4.470 -0.003 0.000 0.236 135 S C 1.331 175.852 174.600 -0.132 0.000 1.007 135 S CA 1.493 59.609 58.200 -0.140 0.000 0.965 135 S CB -0.823 62.316 63.200 -0.100 0.000 0.773 135 S HN 1.132 nan 8.310 nan 0.000 0.504 136 V N -2.342 117.468 119.914 -0.173 0.000 3.427 136 V HA 0.633 4.751 4.120 -0.003 0.000 0.305 136 V C 0.726 176.751 176.094 -0.115 0.000 1.412 136 V CA -0.216 62.018 62.300 -0.109 0.000 1.086 136 V CB -0.304 31.474 31.823 -0.074 0.000 0.964 136 V HN 0.431 nan 8.190 nan 0.000 0.439 137 G N 0.055 108.708 108.800 -0.245 0.000 2.441 137 G HA2 0.541 4.499 3.960 -0.003 0.000 0.334 137 G HA3 0.541 4.499 3.960 -0.003 0.000 0.334 137 G C -0.800 174.109 174.900 0.015 0.000 1.161 137 G CA -0.607 44.408 45.100 -0.142 0.000 0.935 137 G HN 0.275 nan 8.290 nan 0.000 0.488 138 E N 0.995 121.304 120.200 0.181 0.000 2.465 138 E HA 0.003 4.351 4.350 -0.003 0.000 0.260 138 E C 0.720 177.476 176.600 0.259 0.000 0.980 138 E CA 0.329 56.834 56.400 0.176 0.000 0.927 138 E CB 0.067 29.860 29.700 0.155 0.000 0.934 138 E HN 0.466 nan 8.360 nan 0.000 0.459 139 N N 2.521 121.336 118.700 0.192 0.000 2.725 139 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 139 N C 0.704 176.424 175.510 0.351 0.000 1.103 139 N CA 0.940 54.135 53.050 0.243 0.000 0.707 139 N CB -1.309 37.314 38.487 0.226 0.000 1.043 139 N HN 0.626 nan 8.380 nan 0.000 0.553 140 G N -0.794 108.135 108.800 0.215 0.000 2.453 140 G HA2 0.221 4.179 3.960 -0.003 0.000 0.215 140 G HA3 0.221 4.179 3.960 -0.003 0.000 0.215 140 G C 0.628 175.668 174.900 0.234 0.000 1.147 140 G CA 0.381 45.528 45.100 0.077 0.000 0.802 140 G HN 0.294 nan 8.290 nan 0.000 0.535 141 L N -0.277 121.072 121.223 0.209 0.000 2.323 141 L HA 0.761 5.099 4.340 -0.003 0.000 0.265 141 L C -0.654 176.219 176.870 0.006 0.000 1.012 141 L CA -1.197 53.764 54.840 0.201 0.000 0.820 141 L CB 2.510 44.578 42.059 0.015 0.000 1.334 141 L HN 0.004 nan 8.230 nan 0.000 0.427 142 A N 1.905 124.643 122.820 -0.135 0.000 2.375 142 A HA 0.741 5.059 4.320 -0.003 0.000 0.291 142 A C -1.097 176.308 177.584 -0.299 0.000 1.160 142 A CA -0.433 51.311 52.037 -0.488 0.000 0.747 142 A CB 1.366 19.761 19.000 -1.009 0.000 1.170 142 A HN 0.345 nan 8.150 nan 0.000 0.458 143 V N 4.292 123.898 119.914 -0.513 0.000 2.448 143 V HA 0.396 4.514 4.120 -0.003 0.000 0.295 143 V C -0.154 175.716 176.094 -0.374 0.000 1.025 143 V CA -0.304 61.690 62.300 -0.509 0.000 0.859 143 V CB 1.508 32.663 31.823 -1.113 0.000 0.988 143 V HN 0.788 nan 8.190 nan 0.000 0.431 144 I N 3.856 124.358 120.570 -0.113 0.000 2.353 144 I HA 0.557 4.725 4.170 -0.003 0.000 0.293 144 I C 0.881 177.039 176.117 0.068 0.000 0.992 144 I CA 0.008 61.285 61.300 -0.038 0.000 1.268 144 I CB 1.520 39.511 38.000 -0.016 0.000 1.387 144 I HN 0.730 nan 8.210 nan 0.000 0.478 145 G N 5.563 114.445 108.800 0.136 0.000 2.372 145 G HA2 0.610 4.568 3.960 -0.003 0.000 0.323 145 G HA3 0.610 4.568 3.960 -0.003 0.000 0.323 145 G C -1.046 173.797 174.900 -0.095 0.000 1.152 145 G CA -0.298 44.907 45.100 0.175 0.000 0.906 145 G HN 0.356 nan 8.290 nan 0.000 0.460 146 V N 2.441 122.271 119.914 -0.139 0.000 2.577 146 V HA 0.439 4.558 4.120 -0.003 0.000 0.303 146 V C -0.901 175.082 176.094 -0.184 0.000 1.042 146 V CA -0.797 61.398 62.300 -0.175 0.000 0.872 146 V CB 1.410 33.184 31.823 -0.081 0.000 0.998 146 V HN 0.600 nan 8.190 nan 0.000 0.423 147 F N 4.533 124.471 119.950 -0.020 0.000 2.384 147 F HA 0.583 5.108 4.527 -0.002 0.000 0.338 147 F C 0.283 176.018 175.800 -0.110 0.000 1.103 147 F CA -0.618 57.306 58.000 -0.127 0.000 1.157 147 F CB 0.878 39.529 39.000 -0.582 0.000 1.167 147 F HN 0.156 nan 8.300 nan 0.000 0.529 148 L N 3.700 125.046 121.223 0.205 0.000 2.329 148 L HA 0.568 4.906 4.340 -0.003 0.000 0.279 148 L C -0.458 176.515 176.870 0.171 0.000 1.014 148 L CA -0.933 54.001 54.840 0.156 0.000 0.814 148 L CB 1.938 44.112 42.059 0.191 0.000 1.257 148 L HN 0.664 nan 8.230 nan 0.000 0.424 149 K N 2.791 123.274 120.400 0.139 0.000 2.444 149 K HA 0.672 4.991 4.320 -0.003 0.000 0.252 149 K C -1.083 175.580 176.600 0.105 0.000 0.993 149 K CA -0.988 55.415 56.287 0.192 0.000 0.847 149 K CB 2.017 34.670 32.500 0.254 0.000 1.340 149 K HN 0.370 nan 8.250 nan 0.000 0.446 150 L N 1.255 122.532 121.223 0.090 0.000 2.453 150 L HA 0.387 4.725 4.340 -0.003 0.000 0.272 150 L C 0.673 177.573 176.870 0.049 0.000 1.182 150 L CA 0.871 55.735 54.840 0.041 0.000 0.858 150 L CB 0.669 42.743 42.059 0.026 0.000 1.120 150 L HN 1.110 nan 8.230 nan 0.000 0.474 151 G N 1.267 110.089 108.800 0.036 0.000 2.498 151 G HA2 0.441 4.399 3.960 -0.003 0.000 0.181 151 G HA3 0.441 4.399 3.960 -0.003 0.000 0.181 151 G C -1.369 173.557 174.900 0.044 0.000 1.169 151 G CA -0.046 45.079 45.100 0.042 0.000 0.992 151 G HN 0.767 nan 8.290 nan 0.000 0.490 152 A N -0.109 122.741 122.820 0.050 0.000 2.425 152 A HA 0.521 4.839 4.320 -0.003 0.000 0.242 152 A C 0.551 178.188 177.584 0.089 0.000 1.077 152 A CA 0.021 52.097 52.037 0.064 0.000 0.781 152 A CB -0.208 18.821 19.000 0.049 0.000 1.020 152 A HN 0.966 nan 8.150 nan 0.000 0.494 153 H N 1.160 120.240 119.070 0.017 0.000 2.897 153 H HA 0.002 4.556 4.556 -0.003 0.000 0.347 153 H C -0.713 174.647 175.328 0.053 0.000 1.068 153 H CA 0.692 56.758 56.048 0.030 0.000 1.426 153 H CB 0.243 30.012 29.762 0.010 0.000 1.410 153 H HN 0.683 nan 8.280 nan 0.000 0.597 154 H N 5.755 124.493 119.070 -0.554 0.000 2.623 154 H HA 0.057 4.611 4.556 -0.003 0.000 0.299 154 H C 0.642 175.765 175.328 -0.342 0.000 1.052 154 H CA -0.544 55.331 56.048 -0.288 0.000 1.231 154 H CB 0.887 30.560 29.762 -0.148 0.000 1.389 154 H HN 0.737 nan 8.280 nan 0.000 0.469 155 Q N 3.503 123.225 119.800 -0.130 0.000 2.061 155 Q HA -0.121 4.217 4.340 -0.003 0.000 0.204 155 Q C 2.064 178.188 176.000 0.207 0.000 0.984 155 Q CA 1.540 57.409 55.803 0.110 0.000 0.846 155 Q CB -0.347 28.442 28.738 0.086 0.000 0.902 155 Q HN 0.749 nan 8.270 nan 0.000 0.421 156 A N 1.028 124.008 122.820 0.267 0.000 1.877 156 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 156 A C 2.161 180.083 177.584 0.564 0.000 1.186 156 A CA 1.430 53.712 52.037 0.407 0.000 0.620 156 A CB -0.728 18.484 19.000 0.352 0.000 0.822 156 A HN 0.330 nan 8.150 nan 0.000 0.443 157 L N -0.469 121.071 121.223 0.527 0.000 2.127 157 L HA -0.179 4.159 4.340 -0.003 0.000 0.211 157 L C 2.352 179.336 176.870 0.189 0.000 1.089 157 L CA 2.577 57.585 54.840 0.281 0.000 0.757 157 L CB -0.653 41.431 42.059 0.041 0.000 0.899 157 L HN 0.468 nan 8.230 nan 0.000 0.434 158 Q N 0.064 119.961 119.800 0.162 0.000 2.226 158 Q HA -0.209 4.130 4.340 -0.003 0.000 0.204 158 Q C 2.071 178.158 176.000 0.145 0.000 0.975 158 Q CA 1.682 57.569 55.803 0.140 0.000 0.866 158 Q CB -0.152 28.736 28.738 0.250 0.000 0.915 158 Q HN 0.541 nan 8.270 nan 0.000 0.440 159 K N -0.524 120.001 120.400 0.209 0.000 2.147 159 K HA -0.096 4.223 4.320 -0.003 0.000 0.205 159 K C 1.866 178.511 176.600 0.074 0.000 1.049 159 K CA 1.263 57.660 56.287 0.183 0.000 0.936 159 K CB -0.070 32.627 32.500 0.329 0.000 0.722 159 K HN 0.269 nan 8.250 nan 0.000 0.446 160 L N 0.043 121.290 121.223 0.040 0.000 2.127 160 L HA -0.084 4.254 4.340 -0.003 0.000 0.203 160 L C 2.290 179.082 176.870 -0.131 0.000 1.080 160 L CA 0.451 55.255 54.840 -0.060 0.000 0.768 160 L CB -0.502 41.562 42.059 0.009 0.000 0.924 160 L HN -0.082 nan 8.230 nan 0.000 0.444 161 V N 0.196 120.061 119.914 -0.081 0.000 2.392 161 V HA -0.299 3.820 4.120 -0.003 0.000 0.249 161 V C 2.134 178.158 176.094 -0.116 0.000 1.059 161 V CA 1.867 64.090 62.300 -0.128 0.000 1.051 161 V CB -0.585 31.210 31.823 -0.048 0.000 0.658 161 V HN 0.428 nan 8.190 nan 0.000 0.455 162 D N 0.408 120.779 120.400 -0.049 0.000 2.190 162 D HA -0.144 4.494 4.640 -0.003 0.000 0.200 162 D C 1.909 178.170 176.300 -0.064 0.000 0.992 162 D CA 1.934 55.913 54.000 -0.036 0.000 0.854 162 D CB -0.163 40.640 40.800 0.005 0.000 0.936 162 D HN 0.581 nan 8.370 nan 0.000 0.462 163 V N -1.947 117.913 119.914 -0.091 0.000 3.647 163 V HA 0.132 4.250 4.120 -0.003 0.000 0.279 163 V C 2.161 178.168 176.094 -0.145 0.000 1.314 163 V CA 0.098 62.343 62.300 -0.093 0.000 1.125 163 V CB -0.551 31.232 31.823 -0.067 0.000 0.907 163 V HN 0.058 nan 8.190 nan 0.000 0.434 164 L N 0.291 121.377 121.223 -0.229 0.000 2.129 164 L HA -0.060 4.278 4.340 -0.003 0.000 0.212 164 L C -0.054 176.701 176.870 -0.192 0.000 1.087 164 L CA 1.754 56.413 54.840 -0.302 0.000 0.757 164 L CB -1.737 40.072 42.059 -0.416 0.000 0.896 164 L HN 0.395 nan 8.230 nan 0.000 0.434 165 P HA -0.126 nan 4.420 nan 0.000 0.226 165 P C 1.120 178.382 177.300 -0.063 0.000 1.153 165 P CA 0.945 63.988 63.100 -0.095 0.000 0.777 165 P CB 0.076 31.733 31.700 -0.072 0.000 0.794 166 E N -0.859 119.306 120.200 -0.057 0.000 2.442 166 E HA 0.009 4.357 4.350 -0.003 0.000 0.195 166 E C 1.116 177.717 176.600 0.001 0.000 1.030 166 E CA 0.693 57.082 56.400 -0.019 0.000 0.869 166 E CB 0.057 29.748 29.700 -0.014 0.000 0.857 166 E HN 0.237 nan 8.360 nan 0.000 0.505 167 V N -1.817 118.079 119.914 -0.030 0.000 2.854 167 V HA 0.348 4.466 4.120 -0.003 0.000 0.366 167 V C 1.355 177.432 176.094 -0.029 0.000 1.322 167 V CA -0.517 61.787 62.300 0.007 0.000 1.243 167 V CB 0.352 32.188 31.823 0.022 0.000 1.337 167 V HN -0.093 nan 8.190 nan 0.000 0.585 168 R N 0.155 120.608 120.500 -0.077 0.000 2.091 168 R HA -0.026 4.312 4.340 -0.003 0.000 0.238 168 R C 0.221 176.383 176.300 -0.230 0.000 1.136 168 R CA 1.347 57.333 56.100 -0.190 0.000 0.959 168 R CB -0.189 29.938 30.300 -0.289 0.000 0.856 168 R HN 0.694 nan 8.270 nan 0.000 0.437 169 H N 0.288 119.376 119.070 0.030 0.000 2.481 169 H HA 0.147 4.701 4.556 -0.003 0.000 0.339 169 H C -0.037 175.340 175.328 0.082 0.000 1.131 169 H CA -0.453 55.627 56.048 0.053 0.000 1.301 169 H CB 0.984 30.775 29.762 0.049 0.000 1.476 169 H HN -0.130 nan 8.280 nan 0.000 0.529 170 K N 1.738 122.275 120.400 0.229 0.000 2.550 170 K HA -0.206 4.112 4.320 -0.003 0.000 0.280 170 K C -0.237 176.491 176.600 0.214 0.000 0.987 170 K CA 0.512 56.919 56.287 0.199 0.000 1.048 170 K CB 0.154 32.770 32.500 0.193 0.000 0.879 170 K HN 0.795 nan 8.250 nan 0.000 0.491 171 D N 0.573 121.131 120.400 0.263 0.000 2.946 171 D HA -0.171 4.467 4.640 -0.003 0.000 0.202 171 D C -0.127 176.346 176.300 0.288 0.000 1.068 171 D CA 1.808 56.010 54.000 0.336 0.000 1.011 171 D CB -1.371 39.566 40.800 0.230 0.000 1.105 171 D HN 0.849 nan 8.370 nan 0.000 0.425 172 T N -0.450 114.246 114.554 0.237 0.000 2.898 172 T HA 0.399 4.747 4.350 -0.003 0.000 0.301 172 T C 0.335 175.171 174.700 0.227 0.000 1.049 172 T CA -0.376 61.832 62.100 0.181 0.000 1.095 172 T CB 2.423 71.382 68.868 0.152 0.000 0.976 172 T HN 0.225 nan 8.240 nan 0.000 0.539 173 Q N 0.853 120.743 119.800 0.151 0.000 2.495 173 Q HA 0.738 5.076 4.340 -0.003 0.000 0.287 173 Q C -1.909 174.149 176.000 0.095 0.000 1.078 173 Q CA -1.265 54.644 55.803 0.177 0.000 0.793 173 Q CB 1.847 30.627 28.738 0.071 0.000 1.459 173 Q HN 0.718 nan 8.270 nan 0.000 0.422 174 V N 0.022 120.013 119.914 0.128 0.000 2.851 174 V HA 0.785 4.903 4.120 -0.003 0.000 0.307 174 V C -0.915 175.238 176.094 0.098 0.000 1.129 174 V CA -0.120 62.224 62.300 0.073 0.000 0.932 174 V CB 1.878 33.729 31.823 0.047 0.000 1.024 174 V HN 1.160 nan 8.190 nan 0.000 0.426 175 A N 7.763 130.616 122.820 0.056 0.000 2.483 175 A HA 0.650 4.968 4.320 -0.003 0.000 0.238 175 A C -0.092 177.521 177.584 0.049 0.000 1.070 175 A CA 0.088 52.163 52.037 0.064 0.000 0.770 175 A CB 0.218 19.235 19.000 0.029 0.000 1.008 175 A HN 0.825 nan 8.150 nan 0.000 0.497 176 M N 1.502 121.123 119.600 0.036 0.000 2.528 176 M HA 0.431 4.910 4.480 -0.003 0.000 0.321 176 M C 0.668 176.981 176.300 0.022 0.000 1.153 176 M CA -0.246 55.055 55.300 0.001 0.000 0.951 176 M CB 1.637 34.187 32.600 -0.083 0.000 1.705 176 M HN 0.886 nan 8.290 nan 0.000 0.451 177 G N 2.152 110.986 108.800 0.057 0.000 2.537 177 G HA2 0.666 4.624 3.960 -0.003 0.000 0.297 177 G HA3 0.666 4.624 3.960 -0.003 0.000 0.297 177 G C -2.619 172.352 174.900 0.119 0.000 1.310 177 G CA -0.968 44.181 45.100 0.081 0.000 1.027 177 G HN 0.418 nan 8.290 nan 0.000 0.505 178 P HA 0.186 nan 4.420 nan 0.000 0.267 178 P C -1.358 176.123 177.300 0.301 0.000 1.200 178 P CA 0.351 63.560 63.100 0.181 0.000 0.772 178 P CB 0.698 32.483 31.700 0.142 0.000 0.855 179 F N 1.406 121.461 119.950 0.174 0.000 2.651 179 F HA 0.213 4.738 4.527 -0.004 0.000 0.329 179 F C -1.322 174.683 175.800 0.341 0.000 1.186 179 F CA -0.808 57.337 58.000 0.240 0.000 1.046 179 F CB 1.581 40.735 39.000 0.257 0.000 1.296 179 F HN 0.120 nan 8.300 nan 0.000 0.497 180 D N 8.019 128.274 120.400 -0.241 0.000 2.396 180 D HA 0.369 5.007 4.640 -0.003 0.000 0.225 180 D C -2.045 174.119 176.300 -0.226 0.000 1.121 180 D CA -2.350 51.612 54.000 -0.064 0.000 0.853 180 D CB 2.150 42.932 40.800 -0.029 0.000 1.043 180 D HN 0.231 nan 8.370 nan 0.000 0.500 181 P HA -0.085 nan 4.420 nan 0.000 0.221 181 P C 1.230 178.514 177.300 -0.027 0.000 1.145 181 P CA 0.706 63.719 63.100 -0.146 0.000 0.795 181 P CB 0.377 31.719 31.700 -0.597 0.000 0.775 182 S N -1.510 114.309 115.700 0.198 0.000 2.419 182 S HA -0.158 4.310 4.470 -0.003 0.000 0.233 182 S C 1.739 176.366 174.600 0.045 0.000 1.016 182 S CA 0.999 59.295 58.200 0.160 0.000 0.974 182 S CB -1.214 62.057 63.200 0.117 0.000 0.786 182 S HN 0.294 nan 8.310 nan 0.000 0.492 183 C N 0.999 120.288 119.300 -0.019 0.000 2.449 183 C HA 0.133 4.591 4.460 -0.003 0.000 0.283 183 C C 1.959 177.038 174.990 0.148 0.000 1.453 183 C CA 0.319 59.342 59.018 0.007 0.000 1.779 183 C CB -1.427 26.243 27.740 -0.118 0.000 1.779 183 C HN 0.540 nan 8.230 nan 0.000 0.546 184 L N -0.705 120.560 121.223 0.069 0.000 2.592 184 L HA 0.182 4.520 4.340 -0.003 0.000 0.227 184 L C 0.808 177.690 176.870 0.020 0.000 1.127 184 L CA 0.226 55.081 54.840 0.025 0.000 0.884 184 L CB -0.273 41.739 42.059 -0.079 0.000 1.065 184 L HN 0.354 nan 8.230 nan 0.000 0.457 185 M N 0.726 120.354 119.600 0.046 0.000 2.444 185 M HA 0.354 4.832 4.480 -0.003 0.000 0.319 185 M C -2.172 174.162 176.300 0.057 0.000 1.183 185 M CA -1.763 53.556 55.300 0.032 0.000 1.032 185 M CB 1.099 33.712 32.600 0.020 0.000 1.569 185 M HN -0.271 nan 8.290 nan 0.000 0.468 186 P HA 0.151 nan 4.420 nan 0.000 0.274 186 P C -0.409 176.900 177.300 0.015 0.000 1.237 186 P CA -0.113 63.007 63.100 0.034 0.000 0.793 186 P CB 0.756 32.467 31.700 0.017 0.000 0.977 187 A N 1.640 124.465 122.820 0.008 0.000 1.898 187 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 187 A C 1.348 178.923 177.584 -0.016 0.000 1.181 187 A CA 1.032 53.067 52.037 -0.004 0.000 0.620 187 A CB -1.029 17.967 19.000 -0.007 0.000 0.819 187 A HN 0.699 nan 8.150 nan 0.000 0.442 188 C N 1.526 120.809 119.300 -0.028 0.000 2.566 188 C HA 0.475 4.933 4.460 -0.003 0.000 0.393 188 C C 1.136 176.096 174.990 -0.050 0.000 1.309 188 C CA -0.689 58.298 59.018 -0.052 0.000 1.801 188 C CB -0.680 27.011 27.740 -0.082 0.000 2.493 188 C HN 0.446 nan 8.230 nan 0.000 0.575 189 R N 3.128 123.607 120.500 -0.034 0.000 2.466 189 R HA 0.176 4.514 4.340 -0.003 0.000 0.279 189 R C -0.117 176.212 176.300 0.048 0.000 0.976 189 R CA -0.186 55.920 56.100 0.009 0.000 1.081 189 R CB -0.411 29.907 30.300 0.031 0.000 1.215 189 R HN 0.766 nan 8.270 nan 0.000 0.546 190 D N 1.894 122.233 120.400 -0.101 0.000 2.488 190 D HA 0.008 4.646 4.640 -0.003 0.000 0.238 190 D C 0.237 176.446 176.300 -0.151 0.000 1.138 190 D CA 0.865 54.735 54.000 -0.217 0.000 0.873 190 D CB 0.367 40.755 40.800 -0.686 0.000 1.183 190 D HN 0.145 nan 8.370 nan 0.000 0.458 191 Y N -1.262 118.999 120.300 -0.065 0.000 2.655 191 Y HA 0.643 5.191 4.550 -0.002 0.000 0.336 191 Y C -1.302 174.649 175.900 0.085 0.000 1.154 191 Y CA -1.459 56.617 58.100 -0.039 0.000 1.055 191 Y CB 1.103 39.586 38.460 0.038 0.000 1.295 191 Y HN 0.234 nan 8.280 nan 0.000 0.465 192 W N 0.762 122.352 121.300 0.485 0.000 2.639 192 W HA 0.621 5.279 4.660 -0.004 0.000 0.347 192 W C -0.778 176.012 176.519 0.452 0.000 1.067 192 W CA -0.752 56.808 57.345 0.358 0.000 1.218 192 W CB 2.316 31.969 29.460 0.321 0.000 1.393 192 W HN 0.707 nan 8.180 nan 0.000 0.557 193 T N 2.334 117.248 114.554 0.601 0.000 2.933 193 T HA 0.657 5.005 4.350 -0.003 0.000 0.305 193 T C -1.706 173.247 174.700 0.422 0.000 1.092 193 T CA -0.240 62.131 62.100 0.451 0.000 1.008 193 T CB 1.291 70.386 68.868 0.379 0.000 1.102 193 T HN 0.337 nan 8.240 nan 0.000 0.469 194 Y N 2.006 122.452 120.300 0.242 0.000 2.604 194 Y HA 0.737 5.286 4.550 -0.003 0.000 0.331 194 Y C -3.248 172.784 175.900 0.221 0.000 1.158 194 Y CA -2.428 55.786 58.100 0.189 0.000 1.056 194 Y CB 0.831 39.382 38.460 0.152 0.000 1.330 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.438 nan 4.420 nan 0.000 0.282 195 P C -0.429 177.007 177.300 0.227 0.000 1.262 195 P CA 0.514 63.686 63.100 0.121 0.000 0.773 195 P CB 1.754 33.539 31.700 0.141 0.000 0.879 196 G N 2.038 110.959 108.800 0.202 0.000 3.085 196 G HA2 0.669 4.628 3.960 -0.003 0.000 0.264 196 G HA3 0.669 4.628 3.960 -0.003 0.000 0.264 196 G C -0.880 174.223 174.900 0.338 0.000 1.206 196 G CA -0.418 44.919 45.100 0.395 0.000 0.809 196 G HN 0.634 nan 8.290 nan 0.000 0.592 197 S N -1.586 114.383 115.700 0.448 0.000 2.732 197 S HA 0.727 5.195 4.470 -0.003 0.000 0.293 197 S C -0.482 174.346 174.600 0.380 0.000 1.159 197 S CA -0.772 57.608 58.200 0.300 0.000 0.847 197 S CB 0.962 64.276 63.200 0.189 0.000 1.169 197 S HN 0.586 nan 8.310 nan 0.000 0.501 198 L N 1.150 122.498 121.223 0.209 0.000 2.464 198 L HA 0.336 4.674 4.340 -0.003 0.000 0.264 198 L C 1.496 178.498 176.870 0.219 0.000 1.199 198 L CA -0.036 54.925 54.840 0.202 0.000 0.818 198 L CB 0.605 42.723 42.059 0.097 0.000 1.102 198 L HN 1.080 nan 8.230 nan 0.000 0.473 199 T N -3.975 110.726 114.554 0.245 0.000 3.129 199 T HA 0.147 4.496 4.350 -0.003 0.000 0.267 199 T C 0.313 175.071 174.700 0.096 0.000 1.018 199 T CA -0.053 62.147 62.100 0.167 0.000 0.903 199 T CB -0.250 68.723 68.868 0.175 0.000 1.067 199 T HN 0.731 nan 8.240 nan 0.000 0.549 200 T N -1.068 113.518 114.554 0.054 0.000 2.906 200 T HA 0.661 5.009 4.350 -0.003 0.000 0.295 200 T C -3.371 171.287 174.700 -0.070 0.000 1.075 200 T CA -2.340 59.708 62.100 -0.088 0.000 1.005 200 T CB 1.565 70.349 68.868 -0.141 0.000 1.136 200 T HN -0.236 nan 8.240 nan 0.000 0.498 201 P HA 0.116 nan 4.420 nan 0.000 0.266 201 P C -1.583 175.688 177.300 -0.049 0.000 1.186 201 P CA -0.863 62.193 63.100 -0.074 0.000 0.767 201 P CB 0.074 31.719 31.700 -0.092 0.000 0.820 202 P HA 0.114 nan 4.420 nan 0.000 0.255 202 P C 0.009 177.304 177.300 -0.009 0.000 1.301 202 P CA 0.187 63.272 63.100 -0.024 0.000 0.817 202 P CB -0.016 31.672 31.700 -0.021 0.000 1.259 203 L N -2.465 118.760 121.223 0.002 0.000 3.717 203 L HA -0.221 4.117 4.340 -0.003 0.000 0.414 203 L C 0.589 177.482 176.870 0.038 0.000 1.228 203 L CA 0.018 54.875 54.840 0.029 0.000 0.918 203 L CB -2.463 39.606 42.059 0.017 0.000 1.865 203 L HN 0.120 nan 8.230 nan 0.000 0.922 204 A N 0.427 123.265 122.820 0.029 0.000 2.462 204 A HA 0.318 4.636 4.320 -0.003 0.000 0.243 204 A C 1.000 178.615 177.584 0.052 0.000 1.076 204 A CA 0.003 52.056 52.037 0.027 0.000 0.773 204 A CB 0.141 19.142 19.000 0.000 0.000 1.010 204 A HN 0.438 nan 8.150 nan 0.000 0.493 205 E N 1.799 122.033 120.200 0.057 0.000 2.232 205 E HA 0.114 4.462 4.350 -0.003 0.000 0.296 205 E C 0.284 176.922 176.600 0.063 0.000 1.372 205 E CA 0.319 56.768 56.400 0.082 0.000 1.527 205 E CB -0.069 29.683 29.700 0.086 0.000 1.424 205 E HN 0.694 nan 8.360 nan 0.000 0.485 206 S N -1.013 114.710 115.700 0.038 0.000 2.593 206 S HA 0.164 4.632 4.470 -0.003 0.000 0.236 206 S C 0.420 175.016 174.600 -0.008 0.000 0.991 206 S CA -0.493 57.717 58.200 0.016 0.000 0.963 206 S CB 0.362 63.543 63.200 -0.031 0.000 0.865 206 S HN 0.026 nan 8.310 nan 0.000 0.488 207 V N 2.024 121.917 119.914 -0.036 0.000 2.459 207 V HA 0.456 4.574 4.120 -0.003 0.000 0.295 207 V C -0.101 175.867 176.094 -0.211 0.000 1.029 207 V CA -0.480 61.702 62.300 -0.198 0.000 0.874 207 V CB 1.551 33.115 31.823 -0.432 0.000 0.985 207 V HN 0.309 nan 8.190 nan 0.000 0.438 208 T N 4.560 118.945 114.554 -0.282 0.000 2.762 208 T HA 0.298 4.646 4.350 -0.003 0.000 0.303 208 T C -0.499 173.977 174.700 -0.374 0.000 0.977 208 T CA -0.072 61.883 62.100 -0.241 0.000 0.961 208 T CB -0.004 68.726 68.868 -0.229 0.000 0.944 208 T HN 0.559 nan 8.240 nan 0.000 0.481 209 W N 3.538 124.603 121.300 -0.392 0.000 2.272 209 W HA 0.531 5.190 4.660 -0.002 0.000 0.318 209 W C 0.156 176.527 176.519 -0.246 0.000 1.255 209 W CA -0.710 56.395 57.345 -0.400 0.000 1.200 209 W CB 0.504 29.534 29.460 -0.716 0.000 1.170 209 W HN 0.450 nan 8.180 nan 0.000 0.549 210 I N 4.582 125.189 120.570 0.061 0.000 2.521 210 I HA 0.155 4.323 4.170 -0.003 0.000 0.277 210 I C -0.877 175.317 176.117 0.129 0.000 1.054 210 I CA -0.789 60.517 61.300 0.010 0.000 1.117 210 I CB 0.766 38.579 38.000 -0.312 0.000 1.217 210 I HN -0.080 nan 8.210 nan 0.000 0.469 211 V N 5.671 125.758 119.914 0.289 0.000 2.350 211 V HA 0.244 4.362 4.120 -0.003 0.000 0.276 211 V C 0.279 176.573 176.094 0.333 0.000 1.028 211 V CA -0.768 61.671 62.300 0.231 0.000 0.860 211 V CB 1.243 33.175 31.823 0.183 0.000 0.990 211 V HN 0.568 nan 8.190 nan 0.000 0.453 212 Q N 3.625 123.508 119.800 0.140 0.000 2.311 212 Q HA 0.080 4.418 4.340 -0.003 0.000 0.272 212 Q C 1.126 177.228 176.000 0.170 0.000 1.012 212 Q CA 0.052 55.921 55.803 0.110 0.000 0.891 212 Q CB 1.146 29.902 28.738 0.029 0.000 1.201 212 Q HN 0.697 nan 8.270 nan 0.000 0.391 213 K N 1.999 122.352 120.400 -0.078 0.000 2.097 213 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 213 K C -0.112 176.531 176.600 0.072 0.000 1.050 213 K CA 0.886 57.070 56.287 -0.172 0.000 0.938 213 K CB 0.364 32.331 32.500 -0.888 0.000 0.718 213 K HN 0.469 nan 8.250 nan 0.000 0.442 214 T N 5.183 119.724 114.554 -0.021 0.000 2.723 214 T HA 0.207 4.555 4.350 -0.003 0.000 0.297 214 T C -2.455 172.276 174.700 0.051 0.000 0.925 214 T CA -1.435 60.668 62.100 0.005 0.000 1.030 214 T CB 1.334 70.174 68.868 -0.047 0.000 0.905 214 T HN 0.237 nan 8.240 nan 0.000 0.502 215 P HA 0.205 nan 4.420 nan 0.000 0.270 215 P C -0.630 176.690 177.300 0.034 0.000 1.223 215 P CA -0.384 62.707 63.100 -0.014 0.000 0.785 215 P CB 0.750 32.334 31.700 -0.193 0.000 0.923 216 V N 2.261 122.206 119.914 0.052 0.000 2.435 216 V HA 0.186 4.305 4.120 -0.003 0.000 0.290 216 V C 0.632 176.788 176.094 0.103 0.000 1.030 216 V CA -0.529 61.825 62.300 0.090 0.000 0.881 216 V CB 1.142 33.019 31.823 0.089 0.000 0.983 216 V HN 0.510 nan 8.190 nan 0.000 0.445 217 E N 2.814 123.089 120.200 0.124 0.000 2.313 217 E HA 0.503 4.851 4.350 -0.003 0.000 0.276 217 E C -0.635 176.035 176.600 0.117 0.000 1.031 217 E CA -0.202 56.261 56.400 0.104 0.000 0.857 217 E CB 1.759 31.508 29.700 0.082 0.000 1.040 217 E HN 0.600 nan 8.360 nan 0.000 0.408 218 V N -0.396 119.550 119.914 0.052 0.000 3.007 218 V HA 0.563 4.681 4.120 -0.003 0.000 0.311 218 V C -0.091 175.987 176.094 -0.027 0.000 1.120 218 V CA -1.084 61.213 62.300 -0.004 0.000 0.980 218 V CB 1.745 33.518 31.823 -0.084 0.000 1.033 218 V HN 0.728 nan 8.190 nan 0.000 0.429 219 S N 1.906 117.585 115.700 -0.035 0.000 2.603 219 S HA 0.477 4.945 4.470 -0.003 0.000 0.268 219 S C -1.711 172.851 174.600 -0.064 0.000 1.317 219 S CA -0.561 57.640 58.200 0.002 0.000 1.012 219 S CB 0.906 64.169 63.200 0.106 0.000 0.926 219 S HN 0.708 nan 8.310 nan 0.000 0.539 220 P HA -0.129 nan 4.420 nan 0.000 0.216 220 P C 1.776 179.003 177.300 -0.122 0.000 1.150 220 P CA 1.722 64.770 63.100 -0.085 0.000 0.837 220 P CB -0.173 31.494 31.700 -0.054 0.000 0.786 221 S N -1.119 114.528 115.700 -0.088 0.000 2.423 221 S HA -0.185 4.283 4.470 -0.003 0.000 0.231 221 S C 1.955 176.454 174.600 -0.167 0.000 1.014 221 S CA 0.840 58.980 58.200 -0.100 0.000 0.965 221 S CB -1.091 62.081 63.200 -0.046 0.000 0.785 221 S HN 0.227 nan 8.310 nan 0.000 0.495 222 Q N 0.829 120.507 119.800 -0.205 0.000 2.079 222 Q HA 0.107 4.445 4.340 -0.003 0.000 0.200 222 Q C 2.251 177.824 176.000 -0.712 0.000 0.974 222 Q CA 1.398 56.996 55.803 -0.343 0.000 0.840 222 Q CB -0.416 28.142 28.738 -0.301 0.000 0.898 222 Q HN 0.546 nan 8.270 nan 0.000 0.430 223 L N -0.029 120.781 121.223 -0.689 0.000 2.109 223 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 223 L C 2.602 179.149 176.870 -0.538 0.000 1.086 223 L CA 0.734 55.064 54.840 -0.850 0.000 0.760 223 L CB -0.400 41.373 42.059 -0.477 0.000 0.910 223 L HN 0.188 nan 8.230 nan 0.000 0.437 224 S N -0.283 115.215 115.700 -0.337 0.000 2.382 224 S HA -0.177 4.292 4.470 -0.003 0.000 0.228 224 S C 2.104 176.577 174.600 -0.211 0.000 1.027 224 S CA 1.111 59.180 58.200 -0.218 0.000 0.991 224 S CB -0.008 63.101 63.200 -0.152 0.000 0.823 224 S HN 0.222 nan 8.310 nan 0.000 0.469 225 M N 0.443 119.903 119.600 -0.232 0.000 2.229 225 M HA 0.024 4.503 4.480 -0.003 0.000 0.264 225 M C 1.638 177.827 176.300 -0.185 0.000 1.063 225 M CA 1.019 56.209 55.300 -0.183 0.000 1.114 225 M CB -1.456 31.046 32.600 -0.162 0.000 1.387 225 M HN 0.350 nan 8.290 nan 0.000 0.420 226 F N 1.022 120.620 119.950 -0.586 0.000 2.126 226 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 226 F C 2.252 177.600 175.800 -0.752 0.000 1.096 226 F CA 1.225 58.631 58.000 -0.991 0.000 1.255 226 F CB -1.104 36.955 39.000 -1.567 0.000 0.997 226 F HN 0.239 nan 8.300 nan 0.000 0.479 227 R N -0.205 120.142 120.500 -0.255 0.000 2.339 227 R HA -0.033 4.305 4.340 -0.003 0.000 0.199 227 R C 1.561 177.836 176.300 -0.040 0.000 1.018 227 R CA 1.188 57.274 56.100 -0.024 0.000 1.036 227 R CB -0.851 29.450 30.300 0.001 0.000 0.899 227 R HN 0.361 nan 8.270 nan 0.000 0.473 228 T N -2.367 112.124 114.554 -0.105 0.000 3.107 228 T HA 0.204 4.552 4.350 -0.003 0.000 0.249 228 T C 0.840 175.469 174.700 -0.118 0.000 1.096 228 T CA -0.126 61.912 62.100 -0.104 0.000 1.012 228 T CB 0.100 68.895 68.868 -0.121 0.000 0.977 228 T HN -0.015 nan 8.240 nan 0.000 0.527 229 L N 1.094 122.255 121.223 -0.104 0.000 2.456 229 L HA 0.557 4.895 4.340 -0.003 0.000 0.257 229 L C -0.047 176.742 176.870 -0.134 0.000 1.162 229 L CA -1.021 53.756 54.840 -0.105 0.000 0.808 229 L CB 0.828 42.873 42.059 -0.023 0.000 1.136 229 L HN 0.138 nan 8.230 nan 0.000 0.466 230 L N 0.005 121.139 121.223 -0.148 0.000 2.354 230 L HA 0.325 4.663 4.340 -0.003 0.000 0.269 230 L C -0.013 176.826 176.870 -0.052 0.000 1.005 230 L CA -0.572 54.185 54.840 -0.138 0.000 0.819 230 L CB 1.889 43.883 42.059 -0.109 0.000 1.311 230 L HN 0.412 nan 8.230 nan 0.000 0.423 231 F N -0.410 119.572 119.950 0.053 0.000 2.367 231 F HA -0.028 4.496 4.527 -0.004 0.000 0.298 231 F C 1.739 177.585 175.800 0.076 0.000 1.094 231 F CA -0.061 57.974 58.000 0.058 0.000 1.409 231 F CB -0.097 38.935 39.000 0.053 0.000 1.064 231 F HN 0.489 nan 8.300 nan 0.000 0.528 232 S N -0.267 115.594 115.700 0.268 0.000 2.617 232 S HA 0.606 5.075 4.470 -0.003 0.000 0.269 232 S C 0.430 175.176 174.600 0.243 0.000 1.292 232 S CA -0.403 57.927 58.200 0.218 0.000 1.010 232 S CB 1.287 64.602 63.200 0.190 0.000 0.944 232 S HN 0.186 nan 8.310 nan 0.000 0.536 233 G N 0.545 109.464 108.800 0.198 0.000 2.502 233 G HA2 0.452 4.411 3.960 -0.003 0.000 0.305 233 G HA3 0.452 4.411 3.960 -0.003 0.000 0.305 233 G C -0.365 174.588 174.900 0.088 0.000 1.190 233 G CA -1.278 43.925 45.100 0.171 0.000 0.933 233 G HN 0.788 nan 8.290 nan 0.000 0.503 234 R N -0.591 119.816 120.500 -0.155 0.000 2.619 234 R HA 0.247 4.585 4.340 -0.003 0.000 0.268 234 R C 1.488 177.668 176.300 -0.199 0.000 0.990 234 R CA 1.355 57.153 56.100 -0.504 0.000 1.092 234 R CB 0.192 30.252 30.300 -0.399 0.000 0.935 234 R HN 1.156 nan 8.270 nan 0.000 0.415 235 G N 1.392 110.087 108.800 -0.175 0.000 2.212 235 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.266 235 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.266 235 G C 0.006 174.905 174.900 -0.002 0.000 0.978 235 G CA 0.507 45.571 45.100 -0.060 0.000 0.632 235 G HN 0.641 nan 8.290 nan 0.000 0.537 236 E N 0.363 120.579 120.200 0.027 0.000 2.254 236 E HA 0.455 4.803 4.350 -0.003 0.000 0.261 236 E C 0.114 176.764 176.600 0.082 0.000 1.051 236 E CA -0.768 55.667 56.400 0.058 0.000 0.902 236 E CB 1.088 30.833 29.700 0.075 0.000 1.168 236 E HN 0.359 nan 8.360 nan 0.000 0.423 237 E N 1.699 121.943 120.200 0.073 0.000 2.417 237 E HA -0.062 4.287 4.350 -0.003 0.000 0.261 237 E C -0.629 176.028 176.600 0.096 0.000 1.000 237 E CA -0.018 56.426 56.400 0.074 0.000 0.919 237 E CB 0.474 30.210 29.700 0.061 0.000 0.955 237 E HN 0.260 nan 8.360 nan 0.000 0.455 238 E N 3.610 123.866 120.200 0.095 0.000 2.465 238 E HA -0.075 4.273 4.350 -0.003 0.000 0.260 238 E C -0.649 176.008 176.600 0.095 0.000 0.980 238 E CA 0.483 56.939 56.400 0.093 0.000 0.927 238 E CB 0.539 30.277 29.700 0.063 0.000 0.934 238 E HN 0.339 nan 8.360 nan 0.000 0.459 239 D N 2.926 123.397 120.400 0.119 0.000 2.440 239 D HA 0.140 4.778 4.640 -0.003 0.000 0.252 239 D C -0.962 175.415 176.300 0.129 0.000 1.180 239 D CA -0.675 53.428 54.000 0.172 0.000 0.894 239 D CB 1.081 42.031 40.800 0.250 0.000 1.111 239 D HN 0.032 nan 8.370 nan 0.000 0.544 240 V N 4.691 124.643 119.914 0.064 0.000 2.540 240 V HA -0.015 4.104 4.120 -0.003 0.000 0.297 240 V C 1.165 177.053 176.094 -0.343 0.000 1.024 240 V CA 0.206 62.468 62.300 -0.064 0.000 1.105 240 V CB 0.693 32.519 31.823 0.004 0.000 0.938 240 V HN 0.649 nan 8.190 nan 0.000 0.482 241 M N 8.048 127.280 119.600 -0.613 0.000 2.557 241 M HA 0.444 4.923 4.480 -0.003 0.000 0.328 241 M C -0.678 175.392 176.300 -0.383 0.000 1.423 241 M CA -0.072 54.475 55.300 -1.254 0.000 1.418 241 M CB -0.156 31.978 32.600 -0.776 0.000 1.381 241 M HN 0.682 nan 8.290 nan 0.000 0.467 242 V N 1.896 121.641 119.914 -0.281 0.000 3.147 242 V HA 0.580 4.698 4.120 -0.003 0.000 0.306 242 V C -0.316 175.836 176.094 0.097 0.000 1.209 242 V CA -1.133 61.190 62.300 0.038 0.000 1.023 242 V CB 1.953 33.903 31.823 0.211 0.000 1.059 242 V HN 0.834 nan 8.190 nan 0.000 0.435 243 N N 1.837 120.624 118.700 0.145 0.000 2.758 243 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 243 N C 0.004 175.489 175.510 -0.043 0.000 1.076 243 N CA 1.242 54.459 53.050 0.278 0.000 0.696 243 N CB -1.327 37.342 38.487 0.304 0.000 0.979 243 N HN 1.154 nan 8.380 nan 0.000 0.550 244 N N 0.141 118.731 118.700 -0.184 0.000 3.250 244 N HA 0.122 4.860 4.740 -0.003 0.000 0.307 244 N C -0.371 175.102 175.510 -0.061 0.000 1.355 244 N CA -0.375 52.422 53.050 -0.422 0.000 1.192 244 N CB -0.575 37.316 38.487 -0.994 0.000 1.478 244 N HN 0.513 nan 8.380 nan 0.000 0.543 245 Y N -2.157 118.205 120.300 0.104 0.000 2.545 245 Y HA 0.609 5.157 4.550 -0.003 0.000 0.348 245 Y C -0.248 175.720 175.900 0.113 0.000 1.002 245 Y CA -1.628 56.544 58.100 0.119 0.000 1.039 245 Y CB 1.270 39.782 38.460 0.088 0.000 1.271 245 Y HN 0.003 nan 8.280 nan 0.000 0.467 246 R N 3.737 124.336 120.500 0.165 0.000 2.428 246 R HA 0.502 4.840 4.340 -0.003 0.000 0.294 246 R C -2.582 173.805 176.300 0.145 0.000 1.000 246 R CA -2.130 54.012 56.100 0.069 0.000 0.960 246 R CB 1.066 31.387 30.300 0.036 0.000 1.076 246 R HN 0.618 nan 8.270 nan 0.000 0.475 247 P HA -0.018 nan 4.420 nan 0.000 0.270 247 P C -0.385 176.929 177.300 0.023 0.000 1.223 247 P CA -0.032 63.126 63.100 0.097 0.000 0.785 247 P CB 0.601 32.322 31.700 0.035 0.000 0.923 248 L N 1.476 122.699 121.223 -0.000 0.000 2.485 248 L HA 0.044 4.383 4.340 -0.003 0.000 0.275 248 L C 1.163 177.999 176.870 -0.057 0.000 1.207 248 L CA 0.371 55.179 54.840 -0.055 0.000 0.855 248 L CB -0.246 41.778 42.059 -0.057 0.000 1.114 248 L HN 0.298 nan 8.230 nan 0.000 0.485 249 Q N 3.518 123.270 119.800 -0.080 0.000 2.348 249 Q HA 0.479 4.817 4.340 -0.003 0.000 0.271 249 Q C -2.314 173.642 176.000 -0.073 0.000 1.067 249 Q CA -2.060 53.706 55.803 -0.061 0.000 0.839 249 Q CB 1.632 30.341 28.738 -0.048 0.000 1.354 249 Q HN 0.346 nan 8.270 nan 0.000 0.447 250 P HA 0.008 nan 4.420 nan 0.000 0.271 250 P C 0.546 177.807 177.300 -0.066 0.000 1.216 250 P CA -0.243 62.824 63.100 -0.056 0.000 0.771 250 P CB 0.930 32.608 31.700 -0.036 0.000 0.864 251 L N 3.770 124.940 121.223 -0.089 0.000 2.141 251 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 251 L C 1.318 178.160 176.870 -0.046 0.000 1.094 251 L CA 1.441 56.219 54.840 -0.103 0.000 0.763 251 L CB -0.547 41.434 42.059 -0.129 0.000 0.908 251 L HN 0.493 nan 8.230 nan 0.000 0.437 252 R N -0.018 120.462 120.500 -0.033 0.000 4.021 252 R HA -0.240 4.098 4.340 -0.003 0.000 0.352 252 R C 0.824 177.117 176.300 -0.012 0.000 0.241 252 R CA 1.486 57.578 56.100 -0.014 0.000 1.154 252 R CB -2.304 27.999 30.300 0.004 0.000 1.057 252 R HN 0.594 nan 8.270 nan 0.000 0.535 253 D N 2.204 122.606 120.400 0.003 0.000 2.388 253 D HA 0.102 4.740 4.640 -0.003 0.000 0.221 253 D C 0.200 176.510 176.300 0.016 0.000 1.133 253 D CA -0.148 53.855 54.000 0.004 0.000 0.831 253 D CB 0.098 40.903 40.800 0.008 0.000 0.962 253 D HN 0.200 nan 8.370 nan 0.000 0.502 254 R N 0.982 121.497 120.500 0.025 0.000 2.694 254 R HA 0.163 4.502 4.340 -0.003 0.000 0.268 254 R C 0.408 176.737 176.300 0.048 0.000 1.061 254 R CA -0.181 55.954 56.100 0.057 0.000 1.133 254 R CB 1.122 31.480 30.300 0.098 0.000 1.020 254 R HN -0.014 nan 8.270 nan 0.000 0.475 255 K N 3.084 123.530 120.400 0.076 0.000 2.285 255 K HA 0.113 4.431 4.320 -0.003 0.000 0.286 255 K C -1.017 175.651 176.600 0.112 0.000 1.072 255 K CA -0.452 55.875 56.287 0.066 0.000 0.913 255 K CB 0.497 33.033 32.500 0.060 0.000 1.067 255 K HN 0.206 nan 8.250 nan 0.000 0.479 256 L N 5.723 126.991 121.223 0.074 0.000 2.262 256 L HA 0.363 4.701 4.340 -0.003 0.000 0.288 256 L C -0.820 176.123 176.870 0.122 0.000 1.035 256 L CA -0.006 54.903 54.840 0.116 0.000 0.820 256 L CB 0.730 42.793 42.059 0.006 0.000 1.204 256 L HN 0.578 nan 8.230 nan 0.000 0.424 257 R N 2.648 123.258 120.500 0.183 0.000 2.604 257 R HA 0.717 5.055 4.340 -0.003 0.000 0.287 257 R C -0.460 175.939 176.300 0.166 0.000 0.970 257 R CA -0.583 55.594 56.100 0.128 0.000 0.946 257 R CB 1.778 32.132 30.300 0.089 0.000 1.127 257 R HN 0.771 nan 8.270 nan 0.000 0.473 258 S N -0.582 115.127 115.700 0.014 0.000 2.501 258 S HA 0.160 4.628 4.470 -0.003 0.000 0.301 258 S C 0.702 175.158 174.600 -0.240 0.000 1.096 258 S CA -0.751 57.306 58.200 -0.239 0.000 1.063 258 S CB 1.907 64.674 63.200 -0.722 0.000 1.042 258 S HN 0.665 nan 8.310 nan 0.000 0.494 259 S N 0.770 116.236 115.700 -0.389 0.000 2.558 259 S HA 0.245 4.713 4.470 -0.003 0.000 0.217 259 S C 0.164 174.801 174.600 0.061 0.000 0.975 259 S CA -0.564 57.443 58.200 -0.321 0.000 0.912 259 S CB -0.918 61.694 63.200 -0.981 0.000 0.776 259 S HN 0.835 nan 8.310 nan 0.000 0.526 260 F N 1.457 121.307 119.950 -0.167 0.000 2.561 260 F HA 0.732 5.257 4.527 -0.003 0.000 0.321 260 F C -0.111 175.285 175.800 -0.673 0.000 1.065 260 F CA -1.955 55.857 58.000 -0.313 0.000 0.934 260 F CB 0.929 39.750 39.000 -0.297 0.000 1.215 260 F HN -0.010 nan 8.300 nan 0.000 0.471 261 R N 2.298 122.257 120.500 -0.902 0.000 2.537 261 R HA 0.534 4.872 4.340 -0.003 0.000 0.280 261 R C -1.052 175.033 176.300 -0.359 0.000 1.058 261 R CA -0.455 55.046 56.100 -0.999 0.000 1.057 261 R CB 0.265 30.170 30.300 -0.657 0.000 0.973 261 R HN 0.817 nan 8.270 nan 0.000 0.438 262 L N 0.000 121.071 121.223 -0.254 0.000 2.949 262 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 262 L CA 0.000 54.865 54.840 0.041 0.000 0.813 262 L CB 0.000 42.096 42.059 0.062 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502