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 2e0i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDcIFIFRRD LRLEDNTGLN YALSEcDRVI PVFIADPRQL INNPYKSEFA DATA SEQUENCE VSFMINSLLE LDDELRKKGS RLNVFFGEAE KVVSRFFNKV DAIYVNEDYT DATA SEQUENCE PFSISRDEKI RKVCEENGIE FKAYEDYLLT PKSLFHHRNF TSFYNEVSKV DATA SEQUENCE KVREPETMEG SFDVTDSSMN VDFLLTFKKI ESPLFRGGRR EGLYLLHRNV DATA SEQUENCE DFRRRDYPAE NNNYRLSPHL KFGTISMREA YYTQKGKEEF VRELYWRDFF DATA SEQUENCE TLLAYYNPHV FGHCYRREYD NISWENNESY FEAWKEGRTG YPIIDAGMRM DATA SEQUENCE LNSTGYINGR VRMLVAFFLV KVLFVDWRWG ERYFATKLVD YDPAINNGNW DATA SEQUENCE QWIASTGVDY MFRVFNPWKQ QEKFDPEAKF IKEWVEELKD VPPSIIHSIY DATA SEQUENCE KTKVPGYPSP IVNWLERVNY VKSEYKNVKA V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 D N 2.291 122.724 120.400 0.054 0.000 2.454 2 D HA 0.535 5.153 4.640 -0.037 0.000 0.225 2 D C -0.979 175.364 176.300 0.070 0.000 1.081 2 D CA 0.005 54.037 54.000 0.053 0.000 0.864 2 D CB 0.979 41.813 40.800 0.056 0.000 1.040 2 D HN 0.722 nan 8.370 nan 0.000 0.517 3 c N 1.553 120.196 118.600 0.073 0.000 2.771 3 c HA 0.778 5.326 4.570 -0.037 0.000 0.333 3 c C -0.055 174.086 174.090 0.085 0.000 1.267 3 c CA -0.871 55.528 56.329 0.115 0.000 1.721 3 c CB 0.875 43.532 42.510 0.245 0.000 2.222 3 c HN 0.471 nan 8.230 nan 0.000 0.485 4 I N 1.050 121.674 120.570 0.091 0.000 2.530 4 I HA 0.505 4.653 4.170 -0.037 0.000 0.297 4 I C -1.041 175.169 176.117 0.155 0.000 1.011 4 I CA -0.259 61.055 61.300 0.023 0.000 1.107 4 I CB 1.838 39.667 38.000 -0.285 0.000 1.285 4 I HN 0.723 nan 8.210 nan 0.000 0.436 5 F N 7.162 127.131 119.950 0.032 0.000 2.467 5 F HA 0.598 5.102 4.527 -0.039 0.000 0.336 5 F C -0.854 174.946 175.800 -0.001 0.000 1.123 5 F CA -0.674 57.332 58.000 0.010 0.000 0.964 5 F CB 1.037 39.985 39.000 -0.087 0.000 1.136 5 F HN 0.153 nan 8.300 nan 0.000 0.447 6 I N 7.417 127.403 120.570 -0.973 0.000 2.328 6 I HA 0.235 4.383 4.170 -0.037 0.000 0.287 6 I C -0.723 174.990 176.117 -0.673 0.000 1.012 6 I CA -0.519 60.466 61.300 -0.524 0.000 1.195 6 I CB 0.673 38.556 38.000 -0.195 0.000 1.350 6 I HN 0.428 nan 8.210 nan 0.000 0.464 7 F N 5.736 125.634 119.950 -0.087 0.000 2.410 7 F HA 0.348 4.856 4.527 -0.032 0.000 0.334 7 F C 1.285 177.271 175.800 0.310 0.000 1.134 7 F CA 0.290 58.429 58.000 0.231 0.000 1.227 7 F CB 0.769 40.037 39.000 0.445 0.000 1.194 7 F HN 0.452 nan 8.300 nan 0.000 0.571 8 R N 0.264 121.098 120.500 0.558 0.000 3.969 8 R HA 0.234 4.551 4.340 -0.037 0.000 0.120 8 R C 0.929 177.534 176.300 0.509 0.000 0.681 8 R CA -0.352 56.035 56.100 0.478 0.000 1.259 8 R CB 0.260 30.736 30.300 0.294 0.000 1.619 8 R HN 0.500 nan 8.270 nan 0.000 0.452 9 R N 1.235 122.008 120.500 0.456 0.000 2.549 9 R HA 0.076 4.394 4.340 -0.037 0.000 0.399 9 R C -1.152 175.402 176.300 0.425 0.000 0.964 9 R CA 0.260 56.540 56.100 0.300 0.000 1.173 9 R CB 0.825 31.046 30.300 -0.132 0.000 1.535 9 R HN 0.155 nan 8.270 nan 0.000 0.551 10 D N 0.784 121.552 120.400 0.613 0.000 3.018 10 D HA 0.077 4.695 4.640 -0.037 0.000 0.331 10 D C -0.049 176.626 176.300 0.624 0.000 1.334 10 D CA -0.348 54.024 54.000 0.619 0.000 0.900 10 D CB 0.097 41.257 40.800 0.600 0.000 1.059 10 D HN 0.140 nan 8.370 nan 0.000 0.498 11 L N 1.744 123.259 121.223 0.487 0.000 2.388 11 L HA 0.239 4.556 4.340 -0.037 0.000 0.252 11 L C 0.590 177.609 176.870 0.248 0.000 1.357 11 L CA 0.074 55.110 54.840 0.327 0.000 1.214 11 L CB -1.020 41.159 42.059 0.200 0.000 1.392 11 L HN 0.267 nan 8.230 nan 0.000 0.432 12 R N 0.627 121.324 120.500 0.330 0.000 2.728 12 R HA 0.442 4.760 4.340 -0.037 0.000 0.274 12 R C -0.638 175.840 176.300 0.297 0.000 1.032 12 R CA -1.035 55.207 56.100 0.237 0.000 0.866 12 R CB 0.968 31.402 30.300 0.222 0.000 1.263 12 R HN 0.085 nan 8.270 nan 0.000 0.475 13 L N -0.308 121.027 121.223 0.185 0.000 2.638 13 L HA 0.313 4.631 4.340 -0.037 0.000 0.232 13 L C -0.041 176.902 176.870 0.121 0.000 1.099 13 L CA -0.025 54.925 54.840 0.184 0.000 0.883 13 L CB 0.298 42.431 42.059 0.125 0.000 1.136 13 L HN 0.548 nan 8.230 nan 0.000 0.492 14 E N 0.859 121.123 120.200 0.106 0.000 2.231 14 E HA 0.076 4.403 4.350 -0.037 0.000 0.277 14 E C -0.450 176.192 176.600 0.070 0.000 0.999 14 E CA -0.244 56.200 56.400 0.074 0.000 0.827 14 E CB 1.382 31.126 29.700 0.074 0.000 1.101 14 E HN 0.012 nan 8.360 nan 0.000 0.393 15 D N 1.954 122.373 120.400 0.032 0.000 2.704 15 D HA -0.257 4.361 4.640 -0.037 0.000 0.232 15 D C -0.649 175.668 176.300 0.029 0.000 1.183 15 D CA 0.830 54.843 54.000 0.023 0.000 0.647 15 D CB -1.437 39.397 40.800 0.057 0.000 1.013 15 D HN 0.477 nan 8.370 nan 0.000 0.415 16 N N -0.421 118.272 118.700 -0.012 0.000 2.546 16 N HA 0.275 4.993 4.740 -0.037 0.000 0.238 16 N C 1.303 176.742 175.510 -0.117 0.000 0.984 16 N CA -0.108 52.927 53.050 -0.026 0.000 0.935 16 N CB 0.680 39.145 38.487 -0.036 0.000 1.122 16 N HN 0.029 nan 8.380 nan 0.000 0.510 17 T N 2.023 116.539 114.554 -0.064 0.000 2.516 17 T HA -0.204 4.123 4.350 -0.037 0.000 0.261 17 T C 1.879 176.510 174.700 -0.115 0.000 1.130 17 T CA 1.796 63.855 62.100 -0.070 0.000 1.193 17 T CB -0.865 68.031 68.868 0.046 0.000 0.864 17 T HN 0.715 nan 8.240 nan 0.000 0.410 18 G N 1.247 110.037 108.800 -0.016 0.000 2.469 18 G HA2 -0.198 3.739 3.960 -0.037 0.000 0.219 18 G HA3 -0.198 3.739 3.960 -0.037 0.000 0.219 18 G C 1.550 176.331 174.900 -0.199 0.000 1.150 18 G CA 1.111 46.244 45.100 0.056 0.000 0.763 18 G HN 0.411 nan 8.290 nan 0.000 0.561 19 L N 1.080 121.913 121.223 -0.650 0.000 2.083 19 L HA 0.018 4.336 4.340 -0.037 0.000 0.209 19 L C 2.295 178.834 176.870 -0.552 0.000 1.083 19 L CA 1.767 55.972 54.840 -1.058 0.000 0.752 19 L CB -0.667 40.728 42.059 -1.108 0.000 0.899 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 N N -0.908 117.544 118.700 -0.414 0.000 2.058 20 N HA -0.237 4.480 4.740 -0.037 0.000 0.191 20 N C 1.911 177.164 175.510 -0.429 0.000 1.037 20 N CA 2.017 54.831 53.050 -0.394 0.000 0.848 20 N CB -0.603 37.638 38.487 -0.410 0.000 1.021 20 N HN 0.470 nan 8.380 nan 0.000 0.422 21 Y N 1.389 121.428 120.300 -0.435 0.000 2.165 21 Y HA -0.174 4.353 4.550 -0.037 0.000 0.286 21 Y C 2.473 178.079 175.900 -0.490 0.000 1.155 21 Y CA 1.303 59.162 58.100 -0.402 0.000 1.164 21 Y CB -0.411 37.708 38.460 -0.569 0.000 0.978 21 Y HN 0.072 nan 8.280 nan 0.000 0.513 22 A N 0.132 122.601 122.820 -0.585 0.000 1.883 22 A HA -0.198 4.100 4.320 -0.037 0.000 0.217 22 A C 2.208 179.446 177.584 -0.577 0.000 1.186 22 A CA 1.779 53.201 52.037 -1.025 0.000 0.624 22 A CB -1.119 17.415 19.000 -0.776 0.000 0.822 22 A HN 0.492 nan 8.150 nan 0.000 0.444 23 L N 0.267 121.214 121.223 -0.460 0.000 2.141 23 L HA -0.161 4.156 4.340 -0.037 0.000 0.209 23 L C 2.907 179.606 176.870 -0.284 0.000 1.094 23 L CA 1.597 56.200 54.840 -0.395 0.000 0.763 23 L CB -0.313 41.502 42.059 -0.406 0.000 0.908 23 L HN 0.633 nan 8.230 nan 0.000 0.437 24 S N -1.576 113.975 115.700 -0.249 0.000 2.478 24 S HA -0.040 4.408 4.470 -0.037 0.000 0.222 24 S C 1.588 176.127 174.600 -0.101 0.000 1.008 24 S CA 0.198 58.300 58.200 -0.164 0.000 0.928 24 S CB -0.027 63.076 63.200 -0.162 0.000 0.781 24 S HN 0.447 nan 8.310 nan 0.000 0.518 25 E N 0.080 120.222 120.200 -0.097 0.000 2.340 25 E HA 0.158 4.485 4.350 -0.037 0.000 0.194 25 E C 0.046 176.640 176.600 -0.011 0.000 0.996 25 E CA 0.240 56.639 56.400 -0.002 0.000 0.869 25 E CB 0.319 30.096 29.700 0.129 0.000 0.835 25 E HN 0.533 nan 8.360 nan 0.000 0.493 26 c N 0.421 118.968 118.600 -0.088 0.000 2.630 26 c HA 0.292 4.840 4.570 -0.037 0.000 0.346 26 c C 1.307 175.354 174.090 -0.072 0.000 1.245 26 c CA -1.009 55.290 56.329 -0.049 0.000 1.804 26 c CB 1.509 43.992 42.510 -0.045 0.000 2.279 26 c HN 0.266 nan 8.230 nan 0.000 0.498 27 D N 0.160 120.536 120.400 -0.040 0.000 2.120 27 D HA 0.002 4.619 4.640 -0.037 0.000 0.202 27 D C 0.500 176.763 176.300 -0.061 0.000 0.972 27 D CA 1.196 55.171 54.000 -0.042 0.000 0.837 27 D CB 0.195 40.987 40.800 -0.014 0.000 0.989 27 D HN 0.554 nan 8.370 nan 0.000 0.469 28 R N 0.015 120.489 120.500 -0.044 0.000 2.750 28 R HA 0.657 4.974 4.340 -0.037 0.000 0.281 28 R C -1.022 175.251 176.300 -0.047 0.000 0.972 28 R CA -0.705 55.371 56.100 -0.040 0.000 0.912 28 R CB 2.954 33.261 30.300 0.011 0.000 1.187 28 R HN -0.227 nan 8.270 nan 0.000 0.464 29 V N 3.844 123.722 119.914 -0.060 0.000 2.525 29 V HA 0.400 4.497 4.120 -0.037 0.000 0.299 29 V C -0.317 175.874 176.094 0.162 0.000 1.034 29 V CA -0.684 61.607 62.300 -0.014 0.000 0.863 29 V CB 1.978 33.697 31.823 -0.174 0.000 0.999 29 V HN 0.621 nan 8.190 nan 0.000 0.423 30 I N 7.685 128.363 120.570 0.180 0.000 2.304 30 I HA 0.328 4.475 4.170 -0.037 0.000 0.291 30 I C -2.181 174.131 176.117 0.325 0.000 1.018 30 I CA -1.824 59.620 61.300 0.239 0.000 1.260 30 I CB 1.979 40.073 38.000 0.156 0.000 1.390 30 I HN 0.389 nan 8.210 nan 0.000 0.475 31 P HA 0.185 nan 4.420 nan 0.000 0.281 31 P C -0.649 176.954 177.300 0.505 0.000 1.286 31 P CA -0.033 63.434 63.100 0.612 0.000 0.772 31 P CB 1.573 33.641 31.700 0.613 0.000 0.862 32 V N 5.546 125.775 119.914 0.524 0.000 2.769 32 V HA 0.538 4.636 4.120 -0.037 0.000 0.312 32 V C -0.517 175.923 176.094 0.577 0.000 1.061 32 V CA -0.671 61.918 62.300 0.482 0.000 0.931 32 V CB 2.071 34.102 31.823 0.348 0.000 1.010 32 V HN 0.473 nan 8.190 nan 0.000 0.433 33 F N 4.590 124.767 119.950 0.378 0.000 2.561 33 F HA 0.696 5.204 4.527 -0.032 0.000 0.313 33 F C -0.835 175.163 175.800 0.329 0.000 1.126 33 F CA -0.591 57.604 58.000 0.324 0.000 0.918 33 F CB 1.394 40.539 39.000 0.242 0.000 1.199 33 F HN 0.331 nan 8.300 nan 0.000 0.444 34 I N 6.087 126.334 120.570 -0.538 0.000 2.355 34 I HA 0.447 4.594 4.170 -0.037 0.000 0.288 34 I C -0.122 175.678 176.117 -0.528 0.000 0.999 34 I CA -0.894 60.237 61.300 -0.283 0.000 1.163 34 I CB 1.606 39.533 38.000 -0.121 0.000 1.316 34 I HN 0.777 nan 8.210 nan 0.000 0.454 35 A N 5.255 128.054 122.820 -0.035 0.000 2.395 35 A HA 0.176 4.473 4.320 -0.037 0.000 0.286 35 A C -0.288 177.270 177.584 -0.044 0.000 1.193 35 A CA -0.183 51.956 52.037 0.170 0.000 0.852 35 A CB -0.026 19.395 19.000 0.702 0.000 1.118 35 A HN 0.671 nan 8.150 nan 0.000 0.524 36 D N 4.617 124.943 120.400 -0.123 0.000 2.280 36 D HA 0.283 4.900 4.640 -0.037 0.000 0.236 36 D C -1.490 174.720 176.300 -0.150 0.000 1.082 36 D CA -1.949 51.945 54.000 -0.177 0.000 0.834 36 D CB 1.687 42.457 40.800 -0.051 0.000 1.100 36 D HN 0.254 nan 8.370 nan 0.000 0.486 37 P HA -0.141 nan 4.420 nan 0.000 0.219 37 P C 0.992 178.296 177.300 0.007 0.000 1.146 37 P CA 0.765 63.852 63.100 -0.021 0.000 0.808 37 P CB 0.495 32.179 31.700 -0.026 0.000 0.779 38 R N -0.316 120.176 120.500 -0.013 0.000 2.148 38 R HA -0.037 4.281 4.340 -0.037 0.000 0.223 38 R C 2.481 178.733 176.300 -0.080 0.000 1.088 38 R CA 1.163 57.264 56.100 0.001 0.000 0.985 38 R CB -0.270 30.089 30.300 0.098 0.000 0.880 38 R HN 0.380 nan 8.270 nan 0.000 0.451 39 Q N -0.417 119.322 119.800 -0.103 0.000 2.349 39 Q HA 0.122 4.440 4.340 -0.037 0.000 0.209 39 Q C 1.747 177.701 176.000 -0.077 0.000 0.920 39 Q CA 0.526 56.248 55.803 -0.136 0.000 0.901 39 Q CB 0.523 29.177 28.738 -0.141 0.000 1.021 39 Q HN 0.271 nan 8.270 nan 0.000 0.519 40 L N -0.080 121.089 121.223 -0.089 0.000 2.463 40 L HA 0.256 4.573 4.340 -0.037 0.000 0.219 40 L C 0.472 177.362 176.870 0.033 0.000 1.088 40 L CA 0.238 54.999 54.840 -0.132 0.000 0.849 40 L CB 0.611 42.349 42.059 -0.536 0.000 1.012 40 L HN 0.069 nan 8.230 nan 0.000 0.468 41 I N 0.795 121.417 120.570 0.088 0.000 2.410 41 I HA 0.233 4.380 4.170 -0.037 0.000 0.286 41 I C -0.496 175.670 176.117 0.082 0.000 1.009 41 I CA -0.596 60.789 61.300 0.142 0.000 1.111 41 I CB 1.417 39.555 38.000 0.230 0.000 1.262 41 I HN 0.131 nan 8.210 nan 0.000 0.443 42 N N 3.558 122.295 118.700 0.062 0.000 2.746 42 N HA -0.203 4.515 4.740 -0.037 0.000 0.250 42 N C -0.638 174.884 175.510 0.021 0.000 1.055 42 N CA 0.492 53.563 53.050 0.035 0.000 0.699 42 N CB -1.020 37.491 38.487 0.040 0.000 0.919 42 N HN 0.671 nan 8.380 nan 0.000 0.548 43 N N 0.810 119.517 118.700 0.011 0.000 2.469 43 N HA 0.366 5.084 4.740 -0.037 0.000 0.253 43 N C -1.673 173.835 175.510 -0.003 0.000 0.970 43 N CA -1.948 51.108 53.050 0.009 0.000 0.940 43 N CB 1.266 39.750 38.487 -0.005 0.000 1.128 43 N HN -0.069 nan 8.380 nan 0.000 0.503 44 P HA -0.024 nan 4.420 nan 0.000 0.222 44 P C -0.023 177.116 177.300 -0.269 0.000 1.147 44 P CA 1.158 64.185 63.100 -0.121 0.000 0.790 44 P CB 0.031 31.657 31.700 -0.124 0.000 0.780 45 Y N -0.978 119.246 120.300 -0.126 0.000 2.571 45 Y HA 0.194 4.722 4.550 -0.038 0.000 0.275 45 Y C 1.117 176.870 175.900 -0.246 0.000 1.179 45 Y CA -0.487 57.489 58.100 -0.207 0.000 1.242 45 Y CB 0.032 38.385 38.460 -0.178 0.000 1.126 45 Y HN -0.180 nan 8.280 nan 0.000 0.524 46 K N 1.012 121.377 120.400 -0.059 0.000 2.218 46 K HA 0.325 4.623 4.320 -0.037 0.000 0.276 46 K C -0.250 176.299 176.600 -0.084 0.000 1.022 46 K CA -0.187 56.073 56.287 -0.045 0.000 0.946 46 K CB 0.982 33.471 32.500 -0.017 0.000 1.000 46 K HN 0.042 nan 8.250 nan 0.000 0.468 47 S N 2.776 118.454 115.700 -0.036 0.000 2.478 47 S HA 0.152 4.600 4.470 -0.037 0.000 0.312 47 S C 0.481 175.069 174.600 -0.020 0.000 1.094 47 S CA -0.711 57.465 58.200 -0.039 0.000 1.081 47 S CB 1.354 64.573 63.200 0.032 0.000 1.007 47 S HN 0.711 nan 8.310 nan 0.000 0.475 48 E N 3.627 123.749 120.200 -0.129 0.000 2.106 48 E HA -0.060 4.268 4.350 -0.037 0.000 0.192 48 E C 1.115 177.679 176.600 -0.060 0.000 0.984 48 E CA 1.238 57.550 56.400 -0.147 0.000 0.806 48 E CB -0.237 29.286 29.700 -0.295 0.000 0.750 48 E HN 0.794 nan 8.360 nan 0.000 0.458 49 F N 1.154 121.116 119.950 0.020 0.000 2.102 49 F HA -0.098 4.405 4.527 -0.040 0.000 0.298 49 F C 2.467 178.296 175.800 0.049 0.000 1.105 49 F CA 0.939 58.963 58.000 0.041 0.000 1.239 49 F CB -1.146 37.874 39.000 0.033 0.000 0.991 49 F HN -0.012 nan 8.300 nan 0.000 0.474 50 A N -0.064 122.904 122.820 0.245 0.000 1.902 50 A HA -0.130 4.167 4.320 -0.037 0.000 0.217 50 A C 2.405 180.052 177.584 0.104 0.000 1.181 50 A CA 1.983 54.144 52.037 0.208 0.000 0.623 50 A CB -1.247 17.936 19.000 0.304 0.000 0.818 50 A HN 0.187 nan 8.150 nan 0.000 0.443 51 V N -0.160 119.812 119.914 0.096 0.000 2.343 51 V HA -0.215 3.882 4.120 -0.037 0.000 0.247 51 V C 2.777 178.866 176.094 -0.009 0.000 1.051 51 V CA 2.283 64.602 62.300 0.031 0.000 1.036 51 V CB -0.839 31.015 31.823 0.052 0.000 0.654 51 V HN 0.561 nan 8.190 nan 0.000 0.451 52 S N -0.215 115.514 115.700 0.049 0.000 2.368 52 S HA -0.202 4.246 4.470 -0.037 0.000 0.225 52 S C 1.798 176.391 174.600 -0.011 0.000 1.030 52 S CA 1.837 60.059 58.200 0.037 0.000 0.999 52 S CB -0.486 62.778 63.200 0.106 0.000 0.844 52 S HN 0.586 nan 8.310 nan 0.000 0.459 53 F N 1.936 121.791 119.950 -0.158 0.000 2.171 53 F HA -0.060 4.452 4.527 -0.026 0.000 0.300 53 F C 2.242 177.767 175.800 -0.458 0.000 1.090 53 F CA 1.480 59.324 58.000 -0.260 0.000 1.293 53 F CB -0.343 38.487 39.000 -0.283 0.000 1.013 53 F HN 0.149 nan 8.300 nan 0.000 0.486 54 M N -0.245 119.126 119.600 -0.381 0.000 2.099 54 M HA -0.178 4.280 4.480 -0.037 0.000 0.262 54 M C 1.977 178.060 176.300 -0.361 0.000 1.067 54 M CA 1.710 56.635 55.300 -0.625 0.000 1.124 54 M CB -0.275 31.880 32.600 -0.742 0.000 1.353 54 M HN 0.103 nan 8.290 nan 0.000 0.410 55 I N 1.139 121.560 120.570 -0.249 0.000 2.163 55 I HA -0.314 3.834 4.170 -0.037 0.000 0.243 55 I C 2.030 178.021 176.117 -0.209 0.000 1.085 55 I CA 1.472 62.655 61.300 -0.195 0.000 1.347 55 I CB -2.167 35.776 38.000 -0.094 0.000 1.044 55 I HN 0.405 nan 8.210 nan 0.000 0.408 56 N N 1.103 119.671 118.700 -0.219 0.000 2.104 56 N HA -0.134 4.583 4.740 -0.037 0.000 0.190 56 N C 2.029 177.380 175.510 -0.266 0.000 1.024 56 N CA 1.590 54.501 53.050 -0.232 0.000 0.853 56 N CB -0.315 38.011 38.487 -0.268 0.000 1.008 56 N HN 0.271 nan 8.380 nan 0.000 0.424 57 S N 1.068 116.565 115.700 -0.338 0.000 2.382 57 S HA 0.015 4.462 4.470 -0.037 0.000 0.228 57 S C 2.123 176.595 174.600 -0.213 0.000 1.027 57 S CA 0.556 58.600 58.200 -0.261 0.000 0.991 57 S CB -0.165 62.907 63.200 -0.213 0.000 0.823 57 S HN 0.264 nan 8.310 nan 0.000 0.469 58 L N 0.878 121.942 121.223 -0.265 0.000 2.141 58 L HA -0.041 4.276 4.340 -0.037 0.000 0.209 58 L C 2.155 178.888 176.870 -0.228 0.000 1.094 58 L CA 0.842 55.500 54.840 -0.304 0.000 0.763 58 L CB -0.471 41.330 42.059 -0.430 0.000 0.908 58 L HN 0.299 nan 8.230 nan 0.000 0.437 59 L N -0.676 120.434 121.223 -0.187 0.000 2.056 59 L HA -0.211 4.107 4.340 -0.037 0.000 0.207 59 L C 2.588 179.379 176.870 -0.132 0.000 1.078 59 L CA 1.265 56.021 54.840 -0.141 0.000 0.749 59 L CB -0.469 41.518 42.059 -0.121 0.000 0.901 59 L HN 0.303 nan 8.230 nan 0.000 0.433 60 E N 0.279 120.398 120.200 -0.136 0.000 2.077 60 E HA -0.264 4.064 4.350 -0.037 0.000 0.193 60 E C 2.202 178.732 176.600 -0.117 0.000 0.989 60 E CA 1.156 57.490 56.400 -0.110 0.000 0.800 60 E CB -0.016 29.627 29.700 -0.096 0.000 0.746 60 E HN 0.257 nan 8.360 nan 0.000 0.452 61 L N 1.448 122.580 121.223 -0.151 0.000 2.079 61 L HA -0.198 4.120 4.340 -0.037 0.000 0.210 61 L C 1.859 178.605 176.870 -0.207 0.000 1.081 61 L CA 2.217 56.940 54.840 -0.194 0.000 0.752 61 L CB -0.424 41.459 42.059 -0.294 0.000 0.896 61 L HN 0.073 nan 8.230 nan 0.000 0.433 62 D N -1.123 119.166 120.400 -0.185 0.000 2.178 62 D HA -0.203 4.415 4.640 -0.037 0.000 0.201 62 D C 1.579 177.807 176.300 -0.119 0.000 0.980 62 D CA 1.249 55.159 54.000 -0.150 0.000 0.842 62 D CB 0.035 40.765 40.800 -0.117 0.000 0.948 62 D HN 0.429 nan 8.370 nan 0.000 0.472 63 D N 0.068 120.404 120.400 -0.106 0.000 2.123 63 D HA -0.105 4.513 4.640 -0.037 0.000 0.200 63 D C 1.949 178.198 176.300 -0.084 0.000 0.976 63 D CA 0.653 54.605 54.000 -0.081 0.000 0.831 63 D CB -0.228 40.531 40.800 -0.069 0.000 0.974 63 D HN 0.267 nan 8.370 nan 0.000 0.469 64 E N 0.443 120.585 120.200 -0.098 0.000 2.153 64 E HA -0.099 4.228 4.350 -0.037 0.000 0.194 64 E C 2.394 178.913 176.600 -0.135 0.000 0.988 64 E CA 0.325 56.668 56.400 -0.095 0.000 0.811 64 E CB -0.210 29.437 29.700 -0.089 0.000 0.746 64 E HN 0.371 nan 8.360 nan 0.000 0.466 65 L N 0.087 121.197 121.223 -0.189 0.000 2.156 65 L HA -0.075 4.242 4.340 -0.037 0.000 0.208 65 L C 2.551 179.339 176.870 -0.137 0.000 1.095 65 L CA 0.783 55.471 54.840 -0.254 0.000 0.770 65 L CB -0.191 41.699 42.059 -0.281 0.000 0.914 65 L HN 0.000 nan 8.230 nan 0.000 0.439 66 R N 0.241 120.686 120.500 -0.091 0.000 2.148 66 R HA -0.106 4.211 4.340 -0.037 0.000 0.227 66 R C 1.771 178.052 176.300 -0.031 0.000 1.103 66 R CA 0.808 56.879 56.100 -0.049 0.000 0.983 66 R CB -0.063 30.211 30.300 -0.043 0.000 0.874 66 R HN 0.296 nan 8.270 nan 0.000 0.451 67 K N 0.454 120.831 120.400 -0.038 0.000 2.525 67 K HA -0.017 4.281 4.320 -0.037 0.000 0.192 67 K C 0.675 177.276 176.600 0.001 0.000 1.029 67 K CA 0.695 56.972 56.287 -0.018 0.000 1.029 67 K CB 0.322 32.810 32.500 -0.020 0.000 0.814 67 K HN 0.059 nan 8.250 nan 0.000 0.503 68 K N -0.188 120.213 120.400 0.002 0.000 2.592 68 K HA 0.115 4.412 4.320 -0.037 0.000 0.203 68 K C 0.093 176.737 176.600 0.074 0.000 1.070 68 K CA 0.046 56.366 56.287 0.055 0.000 1.062 68 K CB 1.499 34.056 32.500 0.094 0.000 0.814 68 K HN 0.186 nan 8.250 nan 0.000 0.502 69 G N 1.814 110.638 108.800 0.040 0.000 2.323 69 G HA2 -0.268 3.670 3.960 -0.037 0.000 0.292 69 G HA3 -0.268 3.670 3.960 -0.037 0.000 0.292 69 G C -0.088 174.849 174.900 0.062 0.000 1.040 69 G CA 0.972 46.100 45.100 0.046 0.000 0.942 69 G HN 0.367 nan 8.290 nan 0.000 0.506 70 S N -0.896 114.825 115.700 0.036 0.000 2.973 70 S HA 0.937 5.384 4.470 -0.037 0.000 0.317 70 S C -0.242 174.355 174.600 -0.006 0.000 1.196 70 S CA 0.385 58.611 58.200 0.044 0.000 0.894 70 S CB 1.377 64.620 63.200 0.072 0.000 1.292 70 S HN 1.663 nan 8.310 nan 0.000 0.614 71 R N -0.050 120.443 120.500 -0.011 0.000 2.828 71 R HA 0.508 4.826 4.340 -0.037 0.000 0.280 71 R C -2.229 174.064 176.300 -0.012 0.000 1.020 71 R CA -0.889 55.191 56.100 -0.033 0.000 0.855 71 R CB -0.076 30.215 30.300 -0.015 0.000 1.278 71 R HN 0.488 nan 8.270 nan 0.000 0.495 72 L N 1.976 123.179 121.223 -0.032 0.000 2.410 72 L HA 0.314 4.631 4.340 -0.037 0.000 0.273 72 L C -0.669 176.233 176.870 0.053 0.000 1.144 72 L CA 0.170 55.017 54.840 0.011 0.000 0.863 72 L CB 0.574 42.605 42.059 -0.048 0.000 1.140 72 L HN 0.554 nan 8.230 nan 0.000 0.463 73 N N 4.913 123.685 118.700 0.120 0.000 2.462 73 N HA 0.232 4.950 4.740 -0.037 0.000 0.242 73 N C -1.045 174.481 175.510 0.026 0.000 1.010 73 N CA -0.318 52.758 53.050 0.044 0.000 0.939 73 N CB 1.559 40.140 38.487 0.156 0.000 1.127 73 N HN 0.331 nan 8.380 nan 0.000 0.509 74 V N 3.465 123.300 119.914 -0.132 0.000 2.481 74 V HA 0.527 4.625 4.120 -0.037 0.000 0.286 74 V C -0.217 175.624 176.094 -0.422 0.000 1.042 74 V CA -0.392 61.894 62.300 -0.024 0.000 0.928 74 V CB 0.520 32.448 31.823 0.176 0.000 0.986 74 V HN 0.395 nan 8.190 nan 0.000 0.462 75 F N 3.214 123.206 119.950 0.070 0.000 2.611 75 F HA 0.703 5.208 4.527 -0.036 0.000 0.324 75 F C -0.607 175.241 175.800 0.080 0.000 1.061 75 F CA -0.788 57.163 58.000 -0.082 0.000 0.954 75 F CB 2.035 40.916 39.000 -0.197 0.000 1.301 75 F HN 0.408 nan 8.300 nan 0.000 0.482 76 F N 0.645 120.646 119.950 0.086 0.000 2.565 76 F HA 0.820 5.324 4.527 -0.038 0.000 0.313 76 F C -0.150 175.733 175.800 0.139 0.000 1.091 76 F CA -0.383 57.694 58.000 0.129 0.000 0.915 76 F CB 1.756 40.800 39.000 0.072 0.000 1.208 76 F HN 0.716 nan 8.300 nan 0.000 0.453 77 G N 3.929 112.241 108.800 -0.813 0.000 2.347 77 G HA2 0.059 3.997 3.960 -0.037 0.000 0.341 77 G HA3 0.059 3.997 3.960 -0.037 0.000 0.341 77 G C -1.731 172.970 174.900 -0.331 0.000 1.287 77 G CA -1.181 43.604 45.100 -0.526 0.000 0.984 77 G HN 0.708 nan 8.290 nan 0.000 0.526 78 E N 0.594 120.675 120.200 -0.199 0.000 2.290 78 E HA 0.436 4.764 4.350 -0.037 0.000 0.277 78 E C 1.571 178.101 176.600 -0.117 0.000 1.035 78 E CA 0.165 56.489 56.400 -0.126 0.000 0.873 78 E CB 1.502 31.149 29.700 -0.087 0.000 1.029 78 E HN 0.961 nan 8.360 nan 0.000 0.419 79 A N 5.227 127.986 122.820 -0.102 0.000 1.906 79 A HA -0.355 3.942 4.320 -0.037 0.000 0.222 79 A C 1.993 179.505 177.584 -0.120 0.000 1.282 79 A CA 2.360 54.337 52.037 -0.101 0.000 0.675 79 A CB -0.652 18.292 19.000 -0.095 0.000 0.838 79 A HN 0.854 nan 8.150 nan 0.000 0.469 80 E N 0.302 120.417 120.200 -0.143 0.000 2.058 80 E HA -0.266 4.062 4.350 -0.037 0.000 0.194 80 E C 1.833 178.348 176.600 -0.143 0.000 0.997 80 E CA 1.758 58.064 56.400 -0.156 0.000 0.801 80 E CB -0.578 29.023 29.700 -0.164 0.000 0.746 80 E HN 0.733 nan 8.360 nan 0.000 0.450 81 K N 0.661 120.985 120.400 -0.127 0.000 2.148 81 K HA -0.025 4.272 4.320 -0.037 0.000 0.204 81 K C 2.350 178.868 176.600 -0.137 0.000 1.050 81 K CA 1.103 57.317 56.287 -0.121 0.000 0.942 81 K CB -0.017 32.426 32.500 -0.095 0.000 0.724 81 K HN -0.027 nan 8.250 nan 0.000 0.446 82 V N 0.785 120.620 119.914 -0.132 0.000 2.270 82 V HA -0.222 3.876 4.120 -0.037 0.000 0.245 82 V C 2.224 178.087 176.094 -0.384 0.000 1.043 82 V CA 1.437 63.649 62.300 -0.147 0.000 1.014 82 V CB -0.289 31.435 31.823 -0.164 0.000 0.645 82 V HN 0.064 nan 8.190 nan 0.000 0.447 83 V N -0.232 119.479 119.914 -0.339 0.000 2.282 83 V HA -0.313 3.784 4.120 -0.037 0.000 0.249 83 V C 2.702 178.634 176.094 -0.269 0.000 1.057 83 V CA 2.548 64.674 62.300 -0.291 0.000 1.032 83 V CB -0.820 30.986 31.823 -0.028 0.000 0.645 83 V HN 0.618 nan 8.190 nan 0.000 0.447 84 S N -0.587 114.988 115.700 -0.209 0.000 2.359 84 S HA -0.224 4.223 4.470 -0.037 0.000 0.224 84 S C 2.153 176.607 174.600 -0.243 0.000 1.035 84 S CA 1.705 59.797 58.200 -0.181 0.000 1.018 84 S CB -0.248 62.859 63.200 -0.155 0.000 0.876 84 S HN 0.577 nan 8.310 nan 0.000 0.448 85 R N -1.244 119.056 120.500 -0.333 0.000 2.148 85 R HA 0.033 4.351 4.340 -0.037 0.000 0.223 85 R C 1.370 177.183 176.300 -0.811 0.000 1.088 85 R CA 1.448 57.214 56.100 -0.556 0.000 0.985 85 R CB -0.183 29.714 30.300 -0.671 0.000 0.880 85 R HN 0.501 nan 8.270 nan 0.000 0.451 86 F N -2.603 117.054 119.950 -0.488 0.000 2.699 86 F HA 0.178 4.684 4.527 -0.035 0.000 0.295 86 F C 0.840 176.496 175.800 -0.240 0.000 1.052 86 F CA -0.245 57.479 58.000 -0.460 0.000 1.239 86 F CB 0.363 38.895 39.000 -0.779 0.000 1.018 86 F HN -0.180 nan 8.300 nan 0.000 0.627 87 F N 0.787 120.755 119.950 0.030 0.000 2.641 87 F HA 0.194 4.698 4.527 -0.038 0.000 0.302 87 F C 1.331 177.132 175.800 0.002 0.000 1.098 87 F CA -1.006 57.000 58.000 0.010 0.000 1.318 87 F CB -1.853 37.133 39.000 -0.024 0.000 1.035 87 F HN -0.003 nan 8.300 nan 0.000 0.551 88 N N 1.122 119.883 118.700 0.102 0.000 2.417 88 N HA -0.222 4.495 4.740 -0.037 0.000 0.187 88 N C 0.994 176.545 175.510 0.068 0.000 1.027 88 N CA 1.339 54.420 53.050 0.051 0.000 0.891 88 N CB -0.500 37.981 38.487 -0.010 0.000 0.956 88 N HN 0.271 nan 8.380 nan 0.000 0.442 89 K N -0.267 120.192 120.400 0.098 0.000 2.358 89 K HA 0.229 4.527 4.320 -0.037 0.000 0.200 89 K C -0.157 176.499 176.600 0.094 0.000 1.030 89 K CA -0.242 56.095 56.287 0.084 0.000 1.097 89 K CB 0.896 33.443 32.500 0.078 0.000 0.862 89 K HN 0.038 nan 8.250 nan 0.000 0.534 90 V N 1.418 121.403 119.914 0.117 0.000 3.083 90 V HA -0.035 4.062 4.120 -0.037 0.000 0.306 90 V C 0.586 176.728 176.094 0.081 0.000 1.077 90 V CA 0.380 62.738 62.300 0.097 0.000 1.073 90 V CB 1.472 33.343 31.823 0.081 0.000 1.081 90 V HN 0.137 nan 8.190 nan 0.000 0.474 91 D N 1.947 122.393 120.400 0.077 0.000 2.106 91 D HA 0.272 4.889 4.640 -0.037 0.000 0.203 91 D C 0.294 176.641 176.300 0.080 0.000 0.977 91 D CA 1.693 55.738 54.000 0.076 0.000 0.844 91 D CB 0.028 40.876 40.800 0.081 0.000 1.002 91 D HN 0.758 nan 8.370 nan 0.000 0.461 92 A N -0.633 122.253 122.820 0.110 0.000 2.566 92 A HA 0.733 5.030 4.320 -0.037 0.000 0.292 92 A C -1.412 176.252 177.584 0.134 0.000 1.112 92 A CA -0.553 51.541 52.037 0.096 0.000 0.707 92 A CB 1.397 20.465 19.000 0.112 0.000 1.302 92 A HN 0.063 nan 8.150 nan 0.000 0.409 93 I N 0.766 121.380 120.570 0.073 0.000 2.499 93 I HA 0.390 4.538 4.170 -0.037 0.000 0.288 93 I C -1.643 174.485 176.117 0.018 0.000 1.048 93 I CA -0.315 61.068 61.300 0.138 0.000 1.062 93 I CB 1.828 39.952 38.000 0.207 0.000 1.238 93 I HN 0.638 nan 8.210 nan 0.000 0.426 94 Y N 5.591 125.928 120.300 0.062 0.000 2.409 94 Y HA 0.729 5.257 4.550 -0.037 0.000 0.339 94 Y C 0.145 176.036 175.900 -0.015 0.000 1.033 94 Y CA -0.771 57.394 58.100 0.108 0.000 1.094 94 Y CB 2.020 40.678 38.460 0.329 0.000 1.210 94 Y HN 0.313 nan 8.280 nan 0.000 0.456 95 V N -0.742 119.230 119.914 0.096 0.000 3.226 95 V HA 0.606 4.704 4.120 -0.037 0.000 0.304 95 V C -1.567 174.586 176.094 0.098 0.000 1.336 95 V CA -1.391 60.881 62.300 -0.047 0.000 1.066 95 V CB 2.338 34.098 31.823 -0.106 0.000 1.087 95 V HN 0.747 nan 8.190 nan 0.000 0.451 96 N N 1.571 120.296 118.700 0.041 0.000 2.446 96 N HA 0.424 5.142 4.740 -0.037 0.000 0.265 96 N C -0.600 174.837 175.510 -0.122 0.000 0.975 96 N CA -0.687 52.326 53.050 -0.062 0.000 0.928 96 N CB 1.393 39.733 38.487 -0.246 0.000 1.160 96 N HN 0.959 nan 8.380 nan 0.000 0.495 97 E N 1.471 121.563 120.200 -0.179 0.000 2.436 97 E HA -0.009 4.319 4.350 -0.037 0.000 0.262 97 E C -0.816 175.582 176.600 -0.337 0.000 1.063 97 E CA 0.012 56.267 56.400 -0.241 0.000 0.944 97 E CB 0.812 30.327 29.700 -0.308 0.000 0.950 97 E HN 0.350 nan 8.360 nan 0.000 0.444 98 D N 0.637 120.813 120.400 -0.373 0.000 2.654 98 D HA 0.233 4.851 4.640 -0.037 0.000 0.255 98 D C -0.971 174.823 176.300 -0.843 0.000 1.101 98 D CA -0.815 52.935 54.000 -0.417 0.000 1.116 98 D CB 0.878 41.654 40.800 -0.039 0.000 1.348 98 D HN 0.569 nan 8.370 nan 0.000 0.609 99 Y N -0.535 119.781 120.300 0.026 0.000 2.715 99 Y HA 0.210 4.737 4.550 -0.038 0.000 0.255 99 Y C 0.328 176.328 175.900 0.167 0.000 1.139 99 Y CA -0.542 57.573 58.100 0.025 0.000 1.151 99 Y CB 0.527 38.894 38.460 -0.155 0.000 1.201 99 Y HN 0.086 nan 8.280 nan 0.000 0.556 100 T N -4.217 110.440 114.554 0.172 0.000 2.940 100 T HA 0.363 4.690 4.350 -0.037 0.000 0.288 100 T C -2.128 172.628 174.700 0.093 0.000 1.033 100 T CA -2.512 59.669 62.100 0.134 0.000 1.033 100 T CB 2.440 71.279 68.868 -0.049 0.000 1.079 100 T HN -0.289 nan 8.240 nan 0.000 0.496 101 P HA -0.130 nan 4.420 nan 0.000 0.215 101 P C 1.238 178.549 177.300 0.017 0.000 1.163 101 P CA 0.989 64.118 63.100 0.048 0.000 0.894 101 P CB -0.140 31.583 31.700 0.037 0.000 0.791 102 F N 0.080 119.963 119.950 -0.113 0.000 2.095 102 F HA -0.227 4.278 4.527 -0.037 0.000 0.298 102 F C 2.502 178.260 175.800 -0.070 0.000 1.104 102 F CA 2.094 60.034 58.000 -0.100 0.000 1.232 102 F CB -0.884 38.036 39.000 -0.133 0.000 0.987 102 F HN -0.119 nan 8.300 nan 0.000 0.475 103 S N 0.239 115.936 115.700 -0.005 0.000 2.368 103 S HA -0.147 4.300 4.470 -0.037 0.000 0.224 103 S C 2.063 176.587 174.600 -0.127 0.000 1.029 103 S CA 1.581 59.737 58.200 -0.075 0.000 0.988 103 S CB -0.608 62.613 63.200 0.035 0.000 0.838 103 S HN 0.448 nan 8.310 nan 0.000 0.462 104 I N 1.807 122.337 120.570 -0.066 0.000 2.252 104 I HA -0.136 4.012 4.170 -0.037 0.000 0.245 104 I C 2.767 178.831 176.117 -0.089 0.000 1.102 104 I CA 1.436 62.713 61.300 -0.037 0.000 1.385 104 I CB -0.379 37.644 38.000 0.038 0.000 1.064 104 I HN 0.472 nan 8.210 nan 0.000 0.414 105 S N 0.834 116.449 115.700 -0.142 0.000 2.406 105 S HA -0.188 4.259 4.470 -0.037 0.000 0.228 105 S C 2.192 176.648 174.600 -0.240 0.000 1.020 105 S CA 0.679 58.781 58.200 -0.164 0.000 0.965 105 S CB -0.424 62.684 63.200 -0.154 0.000 0.798 105 S HN 0.390 nan 8.310 nan 0.000 0.488 106 R N 1.178 121.455 120.500 -0.370 0.000 2.081 106 R HA -0.116 4.202 4.340 -0.037 0.000 0.235 106 R C 1.137 177.282 176.300 -0.260 0.000 1.131 106 R CA 1.991 57.850 56.100 -0.401 0.000 0.960 106 R CB -0.495 29.446 30.300 -0.597 0.000 0.856 106 R HN 0.366 nan 8.270 nan 0.000 0.436 107 D N 0.192 120.484 120.400 -0.180 0.000 2.183 107 D HA -0.090 4.528 4.640 -0.037 0.000 0.203 107 D C 1.614 177.809 176.300 -0.175 0.000 0.969 107 D CA 0.982 54.916 54.000 -0.110 0.000 0.842 107 D CB 0.012 40.861 40.800 0.082 0.000 0.957 107 D HN 0.411 nan 8.370 nan 0.000 0.484 108 E N 0.666 120.787 120.200 -0.133 0.000 2.072 108 E HA -0.127 4.201 4.350 -0.037 0.000 0.191 108 E C 1.868 178.360 176.600 -0.180 0.000 0.985 108 E CA 0.772 57.100 56.400 -0.120 0.000 0.801 108 E CB 0.041 29.689 29.700 -0.086 0.000 0.750 108 E HN 0.269 nan 8.360 nan 0.000 0.452 109 K N 0.615 120.897 120.400 -0.197 0.000 2.057 109 K HA -0.093 4.204 4.320 -0.037 0.000 0.206 109 K C 2.215 178.657 176.600 -0.263 0.000 1.050 109 K CA 0.962 57.130 56.287 -0.199 0.000 0.935 109 K CB -0.137 32.252 32.500 -0.184 0.000 0.715 109 K HN 0.141 nan 8.250 nan 0.000 0.439 110 I N 0.833 121.185 120.570 -0.362 0.000 2.226 110 I HA -0.282 3.865 4.170 -0.037 0.000 0.245 110 I C 2.738 178.469 176.117 -0.642 0.000 1.100 110 I CA 1.089 62.086 61.300 -0.504 0.000 1.374 110 I CB -0.260 37.340 38.000 -0.665 0.000 1.057 110 I HN 0.172 nan 8.210 nan 0.000 0.413 111 R N 1.505 121.588 120.500 -0.694 0.000 2.083 111 R HA -0.197 4.121 4.340 -0.037 0.000 0.237 111 R C 2.317 178.473 176.300 -0.239 0.000 1.137 111 R CA 1.612 57.429 56.100 -0.472 0.000 0.951 111 R CB -0.062 30.120 30.300 -0.197 0.000 0.851 111 R HN 0.239 nan 8.270 nan 0.000 0.434 112 K N -0.211 120.073 120.400 -0.194 0.000 2.009 112 K HA -0.138 4.159 4.320 -0.037 0.000 0.210 112 K C 1.988 178.513 176.600 -0.125 0.000 1.049 112 K CA 1.858 58.067 56.287 -0.129 0.000 0.929 112 K CB -0.189 32.243 32.500 -0.114 0.000 0.714 112 K HN 0.077 nan 8.250 nan 0.000 0.440 113 V N 0.890 120.712 119.914 -0.154 0.000 2.490 113 V HA -0.303 3.795 4.120 -0.037 0.000 0.250 113 V C 2.361 178.391 176.094 -0.107 0.000 1.061 113 V CA 1.422 63.645 62.300 -0.128 0.000 1.064 113 V CB -0.488 31.248 31.823 -0.144 0.000 0.670 113 V HN 0.448 nan 8.190 nan 0.000 0.461 114 C N -0.298 118.921 119.300 -0.136 0.000 2.466 114 C HA -0.079 4.358 4.460 -0.037 0.000 0.278 114 C C 2.677 177.642 174.990 -0.041 0.000 1.288 114 C CA 0.737 59.708 59.018 -0.079 0.000 1.722 114 C CB -0.734 26.953 27.740 -0.088 0.000 2.017 114 C HN 0.618 nan 8.230 nan 0.000 0.488 115 E N 0.575 120.744 120.200 -0.050 0.000 2.106 115 E HA -0.153 4.175 4.350 -0.037 0.000 0.192 115 E C 1.275 177.857 176.600 -0.029 0.000 0.984 115 E CA 0.841 57.222 56.400 -0.031 0.000 0.806 115 E CB -0.130 29.549 29.700 -0.034 0.000 0.750 115 E HN 0.681 nan 8.360 nan 0.000 0.458 116 E N 0.399 120.575 120.200 -0.040 0.000 2.296 116 E HA 0.083 4.411 4.350 -0.037 0.000 0.196 116 E C 0.184 176.767 176.600 -0.029 0.000 1.143 116 E CA -0.085 56.294 56.400 -0.035 0.000 1.145 116 E CB 0.184 29.858 29.700 -0.044 0.000 1.215 116 E HN 0.177 nan 8.360 nan 0.000 0.447 117 N N -0.679 118.009 118.700 -0.020 0.000 1.899 117 N HA 0.009 4.727 4.740 -0.037 0.000 0.223 117 N C 0.501 176.014 175.510 0.004 0.000 1.411 117 N CA 0.548 53.593 53.050 -0.009 0.000 0.737 117 N CB 1.604 40.086 38.487 -0.009 0.000 1.100 117 N HN 0.262 nan 8.380 nan 0.000 0.527 118 G N 2.098 110.899 108.800 0.002 0.000 2.221 118 G HA2 -0.259 3.679 3.960 -0.037 0.000 0.265 118 G HA3 -0.259 3.679 3.960 -0.037 0.000 0.265 118 G C -0.125 174.787 174.900 0.021 0.000 1.041 118 G CA 0.225 45.331 45.100 0.010 0.000 0.807 118 G HN 0.320 nan 8.290 nan 0.000 0.502 119 I N 0.143 120.727 120.570 0.023 0.000 2.354 119 I HA 0.311 4.458 4.170 -0.037 0.000 0.292 119 I C 0.635 176.776 176.117 0.040 0.000 0.989 119 I CA -0.718 60.605 61.300 0.040 0.000 1.188 119 I CB 1.627 39.660 38.000 0.054 0.000 1.342 119 I HN 0.141 nan 8.210 nan 0.000 0.457 120 E N 5.269 125.486 120.200 0.028 0.000 2.316 120 E HA 0.127 4.454 4.350 -0.037 0.000 0.275 120 E C -1.419 175.189 176.600 0.014 0.000 1.029 120 E CA -0.353 56.046 56.400 -0.002 0.000 0.871 120 E CB 0.880 30.552 29.700 -0.046 0.000 1.022 120 E HN 0.347 nan 8.360 nan 0.000 0.418 121 F N 5.188 125.038 119.950 -0.168 0.000 2.332 121 F HA 0.322 4.826 4.527 -0.038 0.000 0.368 121 F C -0.847 174.784 175.800 -0.282 0.000 1.110 121 F CA -0.870 57.012 58.000 -0.198 0.000 1.087 121 F CB 0.524 39.440 39.000 -0.140 0.000 1.235 121 F HN 0.198 nan 8.300 nan 0.000 0.470 122 K N 5.858 125.757 120.400 -0.835 0.000 2.339 122 K HA 0.761 5.059 4.320 -0.037 0.000 0.264 122 K C -0.882 175.128 176.600 -0.983 0.000 0.986 122 K CA -0.817 54.922 56.287 -0.913 0.000 0.866 122 K CB 1.731 33.707 32.500 -0.874 0.000 1.103 122 K HN 0.575 nan 8.250 nan 0.000 0.441 123 A N 3.518 125.732 122.820 -1.009 0.000 2.330 123 A HA 0.692 4.990 4.320 -0.037 0.000 0.327 123 A C -1.400 175.749 177.584 -0.725 0.000 1.155 123 A CA -0.571 51.041 52.037 -0.708 0.000 0.803 123 A CB 0.473 19.132 19.000 -0.569 0.000 1.208 123 A HN 0.653 nan 8.150 nan 0.000 0.477 124 Y N 0.070 120.262 120.300 -0.180 0.000 2.570 124 Y HA 0.433 4.961 4.550 -0.037 0.000 0.345 124 Y C 0.375 176.215 175.900 -0.099 0.000 1.014 124 Y CA -0.697 57.331 58.100 -0.120 0.000 1.063 124 Y CB 1.656 40.090 38.460 -0.043 0.000 1.272 124 Y HN 0.680 nan 8.280 nan 0.000 0.477 125 E N 0.826 121.101 120.200 0.125 0.000 2.289 125 E HA 0.119 4.447 4.350 -0.037 0.000 0.278 125 E C -0.637 175.995 176.600 0.053 0.000 1.032 125 E CA 0.252 56.704 56.400 0.087 0.000 0.854 125 E CB 1.191 30.967 29.700 0.127 0.000 1.046 125 E HN 0.800 nan 8.360 nan 0.000 0.409 126 D N 1.317 121.680 120.400 -0.062 0.000 2.001 126 D HA -0.008 4.609 4.640 -0.037 0.000 0.348 126 D C 0.670 176.952 176.300 -0.029 0.000 1.074 126 D CA -0.006 53.936 54.000 -0.097 0.000 0.928 126 D CB -0.144 40.525 40.800 -0.219 0.000 1.823 126 D HN 0.514 nan 8.370 nan 0.000 0.540 127 Y N 0.849 121.256 120.300 0.178 0.000 2.274 127 Y HA 0.102 4.629 4.550 -0.038 0.000 0.290 127 Y C 0.702 176.668 175.900 0.110 0.000 1.145 127 Y CA 0.163 58.358 58.100 0.158 0.000 1.203 127 Y CB 0.102 38.682 38.460 0.199 0.000 0.984 127 Y HN -0.045 nan 8.280 nan 0.000 0.533 128 L N -0.070 121.285 121.223 0.221 0.000 2.379 128 L HA 0.080 4.398 4.340 -0.037 0.000 0.269 128 L C 0.800 177.701 176.870 0.052 0.000 1.084 128 L CA -0.441 54.453 54.840 0.090 0.000 0.802 128 L CB 0.918 42.974 42.059 -0.006 0.000 1.175 128 L HN 0.054 nan 8.230 nan 0.000 0.448 129 L N 0.848 122.070 121.223 -0.003 0.000 2.270 129 L HA 0.078 4.395 4.340 -0.037 0.000 0.210 129 L C 0.980 177.832 176.870 -0.029 0.000 1.104 129 L CA 1.039 55.824 54.840 -0.093 0.000 0.804 129 L CB -0.007 41.866 42.059 -0.310 0.000 0.937 129 L HN 0.843 nan 8.230 nan 0.000 0.450 130 T N -3.332 111.261 114.554 0.066 0.000 2.893 130 T HA 0.588 4.915 4.350 -0.037 0.000 0.291 130 T C -2.747 172.018 174.700 0.108 0.000 1.028 130 T CA -2.201 59.965 62.100 0.110 0.000 0.995 130 T CB 1.562 70.553 68.868 0.205 0.000 1.051 130 T HN -0.258 nan 8.240 nan 0.000 0.470 131 P HA 0.167 nan 4.420 nan 0.000 0.268 131 P C 0.711 178.103 177.300 0.152 0.000 1.204 131 P CA -0.540 62.629 63.100 0.114 0.000 0.768 131 P CB 0.592 32.359 31.700 0.112 0.000 0.842 132 K N 1.239 121.712 120.400 0.122 0.000 2.283 132 K HA -0.110 4.187 4.320 -0.037 0.000 0.202 132 K C 1.520 178.343 176.600 0.373 0.000 1.048 132 K CA 1.624 58.015 56.287 0.172 0.000 0.948 132 K CB -0.510 31.981 32.500 -0.015 0.000 0.742 132 K HN 0.380 nan 8.250 nan 0.000 0.458 133 S N 1.747 117.624 115.700 0.295 0.000 2.419 133 S HA -0.070 4.377 4.470 -0.037 0.000 0.233 133 S C 1.857 176.638 174.600 0.302 0.000 1.016 133 S CA 0.663 59.046 58.200 0.305 0.000 0.974 133 S CB -0.637 62.690 63.200 0.210 0.000 0.786 133 S HN 0.355 nan 8.310 nan 0.000 0.492 134 L N 0.141 121.537 121.223 0.288 0.000 2.622 134 L HA 0.282 4.599 4.340 -0.037 0.000 0.233 134 L C 0.565 177.618 176.870 0.306 0.000 1.156 134 L CA 0.030 55.032 54.840 0.271 0.000 0.866 134 L CB -0.520 41.660 42.059 0.202 0.000 0.980 134 L HN 0.302 nan 8.230 nan 0.000 0.448 135 F N 1.795 121.879 119.950 0.224 0.000 2.404 135 F HA 0.248 4.753 4.527 -0.037 0.000 0.345 135 F C 0.980 176.758 175.800 -0.038 0.000 1.110 135 F CA -0.570 57.539 58.000 0.182 0.000 1.130 135 F CB 0.299 39.458 39.000 0.265 0.000 1.129 135 F HN 0.150 nan 8.300 nan 0.000 0.500 136 H N 2.897 121.572 119.070 -0.658 0.000 4.109 136 H HA 0.130 4.664 4.556 -0.037 0.000 0.229 136 H C -1.476 173.353 175.328 -0.831 0.000 1.151 136 H CA -0.643 54.990 56.048 -0.691 0.000 1.210 136 H CB -1.237 28.245 29.762 -0.466 0.000 3.352 136 H HN 0.610 nan 8.280 nan 0.000 0.593 137 H N 1.173 119.748 119.070 -0.824 0.000 2.569 137 H HA 0.343 4.876 4.556 -0.037 0.000 0.357 137 H C 1.469 176.776 175.328 -0.035 0.000 1.153 137 H CA -0.476 55.403 56.048 -0.283 0.000 1.193 137 H CB 2.032 31.700 29.762 -0.157 0.000 1.602 137 H HN 0.356 nan 8.280 nan 0.000 0.523 138 R N 2.189 122.838 120.500 0.247 0.000 2.057 138 R HA -0.011 4.307 4.340 -0.037 0.000 0.229 138 R C -0.144 176.455 176.300 0.499 0.000 1.136 138 R CA 1.162 57.492 56.100 0.383 0.000 0.952 138 R CB -0.204 30.298 30.300 0.337 0.000 0.848 138 R HN 0.762 nan 8.270 nan 0.000 0.430 139 N N -1.959 116.957 118.700 0.360 0.000 2.531 139 N HA 0.108 4.826 4.740 -0.037 0.000 0.290 139 N C -0.030 175.380 175.510 -0.168 0.000 1.257 139 N CA -0.870 52.316 53.050 0.226 0.000 0.863 139 N CB 0.865 39.495 38.487 0.239 0.000 1.320 139 N HN -0.038 nan 8.380 nan 0.000 0.538 140 F N 0.785 120.267 119.950 -0.780 0.000 2.075 140 F HA -0.178 4.327 4.527 -0.037 0.000 0.297 140 F C 2.763 178.250 175.800 -0.522 0.000 1.113 140 F CA 2.297 59.543 58.000 -1.257 0.000 1.218 140 F CB -0.701 37.216 39.000 -1.806 0.000 0.984 140 F HN 0.769 nan 8.300 nan 0.000 0.472 141 T N -2.521 111.824 114.554 -0.348 0.000 2.720 141 T HA -0.257 4.071 4.350 -0.037 0.000 0.268 141 T C 2.316 176.852 174.700 -0.273 0.000 1.037 141 T CA 1.836 63.771 62.100 -0.274 0.000 1.144 141 T CB -1.188 67.673 68.868 -0.011 0.000 0.864 141 T HN 0.332 nan 8.240 nan 0.000 0.444 142 S N 0.163 115.770 115.700 -0.156 0.000 2.356 142 S HA -0.073 4.374 4.470 -0.037 0.000 0.223 142 S C 1.633 176.115 174.600 -0.196 0.000 1.032 142 S CA 1.265 59.427 58.200 -0.064 0.000 1.005 142 S CB -0.843 62.416 63.200 0.098 0.000 0.867 142 S HN 0.581 nan 8.310 nan 0.000 0.449 143 F N 1.277 120.887 119.950 -0.565 0.000 2.069 143 F HA -0.096 4.409 4.527 -0.038 0.000 0.298 143 F C 2.057 177.378 175.800 -0.799 0.000 1.113 143 F CA 1.940 59.348 58.000 -0.987 0.000 1.214 143 F CB -1.152 37.460 39.000 -0.647 0.000 0.978 143 F HN 0.382 nan 8.300 nan 0.000 0.474 144 Y N 1.662 121.242 120.300 -1.201 0.000 2.097 144 Y HA -0.263 4.265 4.550 -0.037 0.000 0.282 144 Y C 2.272 177.656 175.900 -0.860 0.000 1.152 144 Y CA 2.345 59.700 58.100 -1.242 0.000 1.136 144 Y CB -1.279 36.411 38.460 -1.284 0.000 0.975 144 Y HN 0.246 nan 8.280 nan 0.000 0.498 145 N N -0.295 117.988 118.700 -0.696 0.000 2.104 145 N HA -0.235 4.483 4.740 -0.037 0.000 0.190 145 N C 1.885 177.090 175.510 -0.508 0.000 1.024 145 N CA 1.274 53.987 53.050 -0.562 0.000 0.853 145 N CB -0.248 38.060 38.487 -0.298 0.000 1.008 145 N HN 0.529 nan 8.380 nan 0.000 0.424 146 E N 0.712 120.634 120.200 -0.462 0.000 2.028 146 E HA -0.088 4.240 4.350 -0.037 0.000 0.190 146 E C 1.953 178.301 176.600 -0.421 0.000 0.984 146 E CA 0.589 56.797 56.400 -0.320 0.000 0.800 146 E CB 0.083 29.723 29.700 -0.099 0.000 0.758 146 E HN 0.037 nan 8.360 nan 0.000 0.448 147 V N 0.808 120.312 119.914 -0.683 0.000 2.719 147 V HA -0.162 3.935 4.120 -0.037 0.000 0.252 147 V C 2.205 177.928 176.094 -0.619 0.000 1.065 147 V CA 1.916 63.829 62.300 -0.644 0.000 1.086 147 V CB -0.198 31.064 31.823 -0.936 0.000 0.700 147 V HN 0.511 nan 8.190 nan 0.000 0.467 148 S N -0.599 114.568 115.700 -0.889 0.000 2.469 148 S HA -0.195 4.253 4.470 -0.037 0.000 0.238 148 S C 1.806 176.149 174.600 -0.429 0.000 0.998 148 S CA 1.267 58.975 58.200 -0.821 0.000 0.957 148 S CB -0.496 61.915 63.200 -1.315 0.000 0.764 148 S HN 0.695 nan 8.310 nan 0.000 0.514 149 K N 0.832 121.010 120.400 -0.369 0.000 2.365 149 K HA 0.144 4.441 4.320 -0.037 0.000 0.199 149 K C 0.213 176.731 176.600 -0.138 0.000 1.045 149 K CA 0.292 56.450 56.287 -0.215 0.000 0.962 149 K CB -0.190 32.198 32.500 -0.187 0.000 0.759 149 K HN 0.283 nan 8.250 nan 0.000 0.469 150 V N 2.244 122.068 119.914 -0.150 0.000 2.811 150 V HA 0.022 4.119 4.120 -0.037 0.000 0.302 150 V C 0.454 176.519 176.094 -0.049 0.000 1.063 150 V CA -0.553 61.699 62.300 -0.080 0.000 1.088 150 V CB 1.118 32.898 31.823 -0.072 0.000 0.982 150 V HN 0.110 nan 8.190 nan 0.000 0.485 151 K N 2.629 123.025 120.400 -0.006 0.000 2.258 151 K HA 0.374 4.672 4.320 -0.037 0.000 0.284 151 K C -0.843 175.771 176.600 0.023 0.000 1.051 151 K CA -0.421 55.885 56.287 0.032 0.000 0.923 151 K CB 1.365 33.908 32.500 0.072 0.000 1.046 151 K HN 0.509 nan 8.250 nan 0.000 0.474 152 V N 5.110 125.009 119.914 -0.025 0.000 2.572 152 V HA 0.085 4.182 4.120 -0.037 0.000 0.291 152 V C 0.926 177.120 176.094 0.168 0.000 1.039 152 V CA -0.194 62.057 62.300 -0.081 0.000 1.055 152 V CB 0.736 32.235 31.823 -0.539 0.000 0.969 152 V HN 0.770 nan 8.190 nan 0.000 0.482 153 R N 3.518 124.096 120.500 0.129 0.000 2.679 153 R HA 0.094 4.411 4.340 -0.037 0.000 0.268 153 R C 0.062 176.517 176.300 0.258 0.000 1.044 153 R CA -0.099 56.093 56.100 0.153 0.000 1.105 153 R CB 0.448 30.805 30.300 0.094 0.000 0.989 153 R HN 0.773 nan 8.270 nan 0.000 0.447 154 E N 4.398 124.675 120.200 0.129 0.000 2.301 154 E HA 0.204 4.532 4.350 -0.037 0.000 0.275 154 E C -2.192 174.408 176.600 0.000 0.000 1.030 154 E CA -1.895 54.488 56.400 -0.028 0.000 0.852 154 E CB 1.028 30.592 29.700 -0.227 0.000 1.060 154 E HN 0.501 nan 8.360 nan 0.000 0.401 155 P HA -0.063 nan 4.420 nan 0.000 0.267 155 P C -1.001 176.284 177.300 -0.026 0.000 1.200 155 P CA 0.420 63.535 63.100 0.026 0.000 0.772 155 P CB 0.428 32.160 31.700 0.052 0.000 0.855 156 E N -0.516 119.666 120.200 -0.029 0.000 2.396 156 E HA 0.533 4.861 4.350 -0.037 0.000 0.280 156 E C -1.729 174.831 176.600 -0.067 0.000 1.065 156 E CA -0.920 55.446 56.400 -0.057 0.000 0.831 156 E CB 1.104 30.755 29.700 -0.081 0.000 1.272 156 E HN 0.154 nan 8.360 nan 0.000 0.443 157 T N 1.879 116.390 114.554 -0.072 0.000 2.928 157 T HA 0.434 4.761 4.350 -0.037 0.000 0.296 157 T C -0.731 173.908 174.700 -0.101 0.000 1.000 157 T CA -0.688 61.365 62.100 -0.077 0.000 0.989 157 T CB 1.131 69.980 68.868 -0.032 0.000 1.005 157 T HN 0.425 nan 8.240 nan 0.000 0.442 158 M N 2.311 121.825 119.600 -0.144 0.000 2.342 158 M HA 0.402 4.860 4.480 -0.037 0.000 0.332 158 M C 0.375 176.596 176.300 -0.132 0.000 1.166 158 M CA -0.358 54.848 55.300 -0.156 0.000 1.086 158 M CB 0.619 33.086 32.600 -0.221 0.000 1.541 158 M HN 0.491 nan 8.290 nan 0.000 0.462 159 E N 0.083 120.212 120.200 -0.118 0.000 2.283 159 E HA 0.705 5.033 4.350 -0.037 0.000 0.271 159 E C -0.111 176.396 176.600 -0.154 0.000 1.031 159 E CA -0.378 55.960 56.400 -0.104 0.000 0.868 159 E CB 1.370 31.029 29.700 -0.069 0.000 1.094 159 E HN 0.826 nan 8.360 nan 0.000 0.401 160 G N 0.365 109.056 108.800 -0.183 0.000 2.510 160 G HA2 0.344 4.281 3.960 -0.037 0.000 0.277 160 G HA3 0.344 4.281 3.960 -0.037 0.000 0.277 160 G C -1.283 173.473 174.900 -0.240 0.000 1.223 160 G CA -0.490 44.466 45.100 -0.240 0.000 0.887 160 G HN 0.357 nan 8.290 nan 0.000 0.485 161 S N -0.441 115.077 115.700 -0.304 0.000 2.614 161 S HA 0.631 5.078 4.470 -0.037 0.000 0.288 161 S C -1.577 172.874 174.600 -0.248 0.000 1.137 161 S CA -0.337 57.746 58.200 -0.194 0.000 0.992 161 S CB 1.028 64.177 63.200 -0.084 0.000 1.026 161 S HN 0.386 nan 8.310 nan 0.000 0.486 162 F N 2.496 122.456 119.950 0.018 0.000 2.411 162 F HA 0.409 4.917 4.527 -0.033 0.000 0.355 162 F C 0.773 176.602 175.800 0.048 0.000 1.117 162 F CA -0.607 57.418 58.000 0.042 0.000 1.139 162 F CB 0.916 39.950 39.000 0.058 0.000 1.120 162 F HN 0.473 nan 8.300 nan 0.000 0.493 163 D N 1.596 122.135 120.400 0.233 0.000 2.549 163 D HA 0.749 5.366 4.640 -0.037 0.000 0.270 163 D C -1.132 175.272 176.300 0.174 0.000 1.181 163 D CA -0.252 53.846 54.000 0.162 0.000 1.070 163 D CB 1.789 42.657 40.800 0.112 0.000 1.154 163 D HN 0.179 nan 8.370 nan 0.000 0.602 164 V N -0.597 119.398 119.914 0.135 0.000 3.130 164 V HA 0.528 4.626 4.120 -0.037 0.000 0.310 164 V C -0.585 175.585 176.094 0.127 0.000 1.158 164 V CA -0.759 61.617 62.300 0.127 0.000 1.029 164 V CB 2.355 34.234 31.823 0.093 0.000 1.057 164 V HN 0.640 nan 8.190 nan 0.000 0.436 165 T N 1.182 115.817 114.554 0.135 0.000 2.833 165 T HA 0.234 4.561 4.350 -0.037 0.000 0.297 165 T C 0.295 175.055 174.700 0.100 0.000 1.015 165 T CA -0.342 61.851 62.100 0.154 0.000 0.963 165 T CB 1.155 70.177 68.868 0.257 0.000 0.955 165 T HN 0.715 nan 8.240 nan 0.000 0.449 166 D N 1.735 122.188 120.400 0.089 0.000 2.149 166 D HA -0.139 4.479 4.640 -0.037 0.000 0.198 166 D C 2.327 178.654 176.300 0.044 0.000 0.990 166 D CA 1.609 55.644 54.000 0.058 0.000 0.839 166 D CB -0.030 40.805 40.800 0.059 0.000 0.948 166 D HN 0.598 nan 8.370 nan 0.000 0.460 167 S N 0.625 116.375 115.700 0.083 0.000 2.354 167 S HA -0.173 4.275 4.470 -0.037 0.000 0.219 167 S C 1.298 175.874 174.600 -0.040 0.000 1.035 167 S CA 1.042 59.290 58.200 0.080 0.000 1.037 167 S CB -0.965 62.354 63.200 0.198 0.000 0.956 167 S HN 0.315 nan 8.310 nan 0.000 0.428 168 S N 1.830 117.439 115.700 -0.152 0.000 2.525 168 S HA 0.027 4.474 4.470 -0.037 0.000 0.282 168 S C 0.327 174.705 174.600 -0.370 0.000 1.324 168 S CA -0.105 57.753 58.200 -0.570 0.000 1.025 168 S CB -0.526 62.215 63.200 -0.764 0.000 0.820 168 S HN 0.529 nan 8.310 nan 0.000 0.514 169 M N 2.305 121.636 119.600 -0.448 0.000 2.219 169 M HA 0.348 4.805 4.480 -0.037 0.000 0.280 169 M C 0.252 176.464 176.300 -0.146 0.000 1.189 169 M CA -0.732 54.423 55.300 -0.241 0.000 1.010 169 M CB 0.331 32.767 32.600 -0.273 0.000 1.422 169 M HN 0.955 nan 8.290 nan 0.000 0.504 170 N N -1.468 117.211 118.700 -0.036 0.000 2.453 170 N HA 0.403 5.120 4.740 -0.037 0.000 0.290 170 N C 0.407 175.961 175.510 0.073 0.000 1.250 170 N CA -0.975 52.077 53.050 0.004 0.000 0.815 170 N CB 0.505 38.988 38.487 -0.006 0.000 1.381 170 N HN 0.463 nan 8.380 nan 0.000 0.510 171 V N -2.663 117.279 119.914 0.048 0.000 2.511 171 V HA -0.359 3.739 4.120 -0.037 0.000 0.257 171 V C 1.588 177.717 176.094 0.059 0.000 1.088 171 V CA 2.328 64.658 62.300 0.050 0.000 1.098 171 V CB -1.309 30.500 31.823 -0.024 0.000 0.674 171 V HN 0.905 nan 8.190 nan 0.000 0.470 172 D N 0.607 121.036 120.400 0.048 0.000 2.182 172 D HA -0.300 4.318 4.640 -0.037 0.000 0.201 172 D C 1.826 178.156 176.300 0.050 0.000 0.986 172 D CA 1.711 55.728 54.000 0.028 0.000 0.847 172 D CB -0.811 39.999 40.800 0.017 0.000 0.942 172 D HN 0.522 nan 8.370 nan 0.000 0.467 173 F N 1.251 121.191 119.950 -0.017 0.000 2.161 173 F HA -0.054 4.450 4.527 -0.037 0.000 0.300 173 F C 1.915 177.728 175.800 0.022 0.000 1.089 173 F CA 1.179 59.169 58.000 -0.016 0.000 1.282 173 F CB -0.306 38.702 39.000 0.012 0.000 1.010 173 F HN -0.030 nan 8.300 nan 0.000 0.485 174 L N -0.102 121.077 121.223 -0.074 0.000 2.353 174 L HA -0.201 4.117 4.340 -0.037 0.000 0.220 174 L C 2.123 178.930 176.870 -0.104 0.000 1.133 174 L CA -0.002 54.811 54.840 -0.044 0.000 0.798 174 L CB -0.687 41.431 42.059 0.098 0.000 0.922 174 L HN 0.201 nan 8.230 nan 0.000 0.445 175 L N -0.246 120.883 121.223 -0.155 0.000 2.353 175 L HA -0.161 4.156 4.340 -0.037 0.000 0.220 175 L C 2.508 179.243 176.870 -0.225 0.000 1.133 175 L CA 1.641 56.395 54.840 -0.143 0.000 0.798 175 L CB -1.732 40.260 42.059 -0.112 0.000 0.922 175 L HN 0.304 nan 8.230 nan 0.000 0.445 176 T N -0.511 113.782 114.554 -0.435 0.000 2.746 176 T HA -0.169 4.158 4.350 -0.037 0.000 0.267 176 T C 1.584 175.969 174.700 -0.525 0.000 1.039 176 T CA 1.271 63.023 62.100 -0.581 0.000 1.142 176 T CB -0.325 67.946 68.868 -0.995 0.000 0.866 176 T HN 0.151 nan 8.240 nan 0.000 0.444 177 F N 1.176 121.009 119.950 -0.194 0.000 2.661 177 F HA 0.258 4.761 4.527 -0.040 0.000 0.298 177 F C 1.223 176.972 175.800 -0.085 0.000 1.137 177 F CA -0.037 57.894 58.000 -0.114 0.000 1.454 177 F CB -0.226 38.726 39.000 -0.079 0.000 1.103 177 F HN -0.054 nan 8.300 nan 0.000 0.577 178 K N 1.824 122.245 120.400 0.036 0.000 2.250 178 K HA 0.083 4.381 4.320 -0.037 0.000 0.285 178 K C 0.768 177.357 176.600 -0.019 0.000 1.097 178 K CA -0.024 56.270 56.287 0.011 0.000 0.913 178 K CB 0.281 32.771 32.500 -0.017 0.000 1.179 178 K HN 0.047 nan 8.250 nan 0.000 0.462 179 K N 3.280 123.673 120.400 -0.012 0.000 2.306 179 K HA 0.160 4.457 4.320 -0.037 0.000 0.200 179 K C 0.707 177.290 176.600 -0.029 0.000 1.083 179 K CA 0.421 56.688 56.287 -0.033 0.000 0.959 179 K CB 0.395 32.870 32.500 -0.042 0.000 0.994 179 K HN 0.631 nan 8.250 nan 0.000 0.492 180 I N -0.485 120.067 120.570 -0.030 0.000 2.548 180 I HA 0.384 4.532 4.170 -0.037 0.000 0.287 180 I C -1.228 174.959 176.117 0.116 0.000 1.103 180 I CA -0.737 60.561 61.300 -0.002 0.000 1.049 180 I CB 2.367 40.302 38.000 -0.110 0.000 1.232 180 I HN -0.124 nan 8.210 nan 0.000 0.429 181 E N 3.484 123.798 120.200 0.190 0.000 2.248 181 E HA 0.329 4.657 4.350 -0.037 0.000 0.272 181 E C -0.476 176.362 176.600 0.397 0.000 1.008 181 E CA -0.861 55.702 56.400 0.272 0.000 0.856 181 E CB 1.968 31.755 29.700 0.145 0.000 1.120 181 E HN 0.671 nan 8.360 nan 0.000 0.397 182 S N 2.418 118.328 115.700 0.350 0.000 2.528 182 S HA 0.106 4.554 4.470 -0.037 0.000 0.277 182 S C -1.446 173.222 174.600 0.114 0.000 1.297 182 S CA -1.408 56.839 58.200 0.079 0.000 1.052 182 S CB 0.588 63.800 63.200 0.021 0.000 0.917 182 S HN 0.363 nan 8.310 nan 0.000 0.492 183 P HA -0.012 nan 4.420 nan 0.000 0.237 183 P C 0.998 178.296 177.300 -0.004 0.000 1.178 183 P CA 0.260 63.391 63.100 0.051 0.000 0.766 183 P CB 0.169 31.908 31.700 0.065 0.000 0.876 184 L N -1.746 119.455 121.223 -0.037 0.000 2.513 184 L HA 0.387 4.705 4.340 -0.037 0.000 0.222 184 L C 0.200 176.746 176.870 -0.541 0.000 1.096 184 L CA 0.476 55.151 54.840 -0.276 0.000 0.857 184 L CB -0.277 41.573 42.059 -0.347 0.000 1.026 184 L HN -0.284 nan 8.230 nan 0.000 0.469 185 F N -1.662 118.318 119.950 0.049 0.000 2.613 185 F HA 0.533 5.035 4.527 -0.041 0.000 0.314 185 F C 1.196 177.027 175.800 0.051 0.000 1.075 185 F CA -0.802 57.274 58.000 0.127 0.000 0.945 185 F CB 1.310 40.498 39.000 0.313 0.000 1.310 185 F HN -0.424 nan 8.300 nan 0.000 0.467 186 R N 0.725 121.332 120.500 0.179 0.000 2.521 186 R HA 0.390 4.708 4.340 -0.037 0.000 0.289 186 R C 0.359 176.506 176.300 -0.256 0.000 0.936 186 R CA 0.313 56.401 56.100 -0.020 0.000 1.089 186 R CB 1.125 31.411 30.300 -0.024 0.000 1.348 186 R HN 0.950 nan 8.270 nan 0.000 0.536 187 G N 0.790 109.262 108.800 -0.547 0.000 2.828 187 G HA2 0.048 3.986 3.960 -0.037 0.000 0.463 187 G HA3 0.048 3.986 3.960 -0.037 0.000 0.463 187 G C 0.064 174.724 174.900 -0.399 0.000 1.394 187 G CA -0.278 44.059 45.100 -1.271 0.000 0.862 187 G HN 0.606 nan 8.290 nan 0.000 0.540 188 G N -1.397 107.219 108.800 -0.307 0.000 2.716 188 G HA2 0.198 4.136 3.960 -0.037 0.000 0.686 188 G HA3 0.198 4.136 3.960 -0.037 0.000 0.686 188 G C 0.746 175.751 174.900 0.175 0.000 1.337 188 G CA 0.828 45.909 45.100 -0.031 0.000 0.829 188 G HN 1.843 nan 8.290 nan 0.000 0.599 189 R N 0.834 121.413 120.500 0.132 0.000 2.096 189 R HA -0.047 4.270 4.340 -0.037 0.000 0.235 189 R C 2.607 178.956 176.300 0.082 0.000 1.127 189 R CA 1.875 58.059 56.100 0.141 0.000 0.968 189 R CB -0.187 30.179 30.300 0.110 0.000 0.861 189 R HN 0.576 nan 8.270 nan 0.000 0.440 190 R N 0.562 121.095 120.500 0.055 0.000 2.083 190 R HA -0.163 4.154 4.340 -0.037 0.000 0.237 190 R C 2.259 178.590 176.300 0.052 0.000 1.137 190 R CA 2.091 58.217 56.100 0.043 0.000 0.951 190 R CB -0.199 30.108 30.300 0.011 0.000 0.851 190 R HN 0.390 nan 8.270 nan 0.000 0.434 191 E N -0.869 119.358 120.200 0.044 0.000 2.106 191 E HA -0.128 4.200 4.350 -0.037 0.000 0.192 191 E C 1.876 178.435 176.600 -0.069 0.000 0.984 191 E CA 1.219 57.651 56.400 0.052 0.000 0.806 191 E CB -0.199 29.583 29.700 0.136 0.000 0.750 191 E HN 0.454 nan 8.360 nan 0.000 0.458 192 G N 1.696 110.290 108.800 -0.344 0.000 2.459 192 G HA2 -0.270 3.667 3.960 -0.037 0.000 0.217 192 G HA3 -0.270 3.667 3.960 -0.037 0.000 0.217 192 G C 1.609 176.421 174.900 -0.146 0.000 1.183 192 G CA 1.008 45.727 45.100 -0.636 0.000 0.776 192 G HN 0.236 nan 8.290 nan 0.000 0.552 193 L N -1.014 120.213 121.223 0.007 0.000 2.131 193 L HA -0.052 4.266 4.340 -0.037 0.000 0.210 193 L C 2.583 179.557 176.870 0.173 0.000 1.092 193 L CA 1.117 56.019 54.840 0.104 0.000 0.759 193 L CB -0.495 41.653 42.059 0.147 0.000 0.903 193 L HN 0.317 nan 8.230 nan 0.000 0.435 194 Y N 0.782 121.102 120.300 0.034 0.000 2.181 194 Y HA -0.245 4.293 4.550 -0.020 0.000 0.288 194 Y C 2.309 178.239 175.900 0.049 0.000 1.146 194 Y CA 1.542 59.671 58.100 0.048 0.000 1.164 194 Y CB -0.127 38.339 38.460 0.010 0.000 0.982 194 Y HN -0.004 nan 8.280 nan 0.000 0.515 195 L N -0.798 120.473 121.223 0.081 0.000 2.056 195 L HA -0.193 4.125 4.340 -0.037 0.000 0.207 195 L C 2.376 179.248 176.870 0.004 0.000 1.078 195 L CA 0.947 55.804 54.840 0.027 0.000 0.749 195 L CB -0.703 41.421 42.059 0.108 0.000 0.901 195 L HN 0.303 nan 8.230 nan 0.000 0.433 196 L N -0.841 120.352 121.223 -0.051 0.000 2.187 196 L HA -0.235 4.082 4.340 -0.037 0.000 0.213 196 L C 2.237 178.907 176.870 -0.332 0.000 1.100 196 L CA 1.883 56.602 54.840 -0.202 0.000 0.765 196 L CB -0.690 41.210 42.059 -0.265 0.000 0.904 196 L HN 0.311 nan 8.230 nan 0.000 0.437 197 H N -0.793 118.210 119.070 -0.113 0.000 2.529 197 H HA 0.245 4.777 4.556 -0.039 0.000 0.277 197 H C 0.367 175.582 175.328 -0.188 0.000 1.004 197 H CA -0.229 55.734 56.048 -0.141 0.000 1.167 197 H CB 0.157 29.834 29.762 -0.141 0.000 1.445 197 H HN 0.314 nan 8.280 nan 0.000 0.554 198 R N 1.805 122.220 120.500 -0.140 0.000 2.543 198 R HA 0.067 4.385 4.340 -0.037 0.000 0.277 198 R C 0.001 176.218 176.300 -0.139 0.000 1.074 198 R CA -0.135 55.848 56.100 -0.195 0.000 1.076 198 R CB 0.557 30.724 30.300 -0.222 0.000 0.993 198 R HN 0.140 nan 8.270 nan 0.000 0.459 199 N N 2.790 121.415 118.700 -0.125 0.000 2.485 199 N HA 0.154 4.872 4.740 -0.037 0.000 0.243 199 N C -0.418 175.011 175.510 -0.135 0.000 0.987 199 N CA -0.189 52.798 53.050 -0.105 0.000 0.940 199 N CB 1.653 40.104 38.487 -0.060 0.000 1.122 199 N HN 0.298 nan 8.380 nan 0.000 0.509 200 V N -0.982 118.811 119.914 -0.202 0.000 3.103 200 V HA 0.508 4.605 4.120 -0.037 0.000 0.318 200 V C -0.042 176.013 176.094 -0.066 0.000 1.114 200 V CA -1.005 61.190 62.300 -0.174 0.000 1.020 200 V CB 2.308 33.943 31.823 -0.313 0.000 1.085 200 V HN 0.289 nan 8.190 nan 0.000 0.446 201 D N 1.034 121.429 120.400 -0.009 0.000 2.522 201 D HA 0.244 4.861 4.640 -0.037 0.000 0.218 201 D C 0.551 176.931 176.300 0.133 0.000 1.149 201 D CA -0.499 53.534 54.000 0.055 0.000 0.981 201 D CB 0.137 40.952 40.800 0.025 0.000 1.041 201 D HN 0.547 nan 8.370 nan 0.000 0.518 202 F N 3.157 123.105 119.950 -0.003 0.000 2.287 202 F HA -0.185 4.320 4.527 -0.038 0.000 0.301 202 F C 1.874 177.721 175.800 0.078 0.000 1.069 202 F CA 1.029 59.065 58.000 0.060 0.000 1.372 202 F CB 0.227 39.331 39.000 0.173 0.000 1.056 202 F HN 0.305 nan 8.300 nan 0.000 0.523 203 R N 0.160 120.735 120.500 0.125 0.000 2.096 203 R HA -0.064 4.253 4.340 -0.037 0.000 0.235 203 R C 1.403 177.730 176.300 0.045 0.000 1.127 203 R CA 1.037 57.170 56.100 0.055 0.000 0.968 203 R CB -0.947 29.403 30.300 0.085 0.000 0.861 203 R HN 0.305 nan 8.270 nan 0.000 0.440 204 R N 1.815 122.361 120.500 0.077 0.000 2.721 204 R HA 0.134 4.451 4.340 -0.037 0.000 0.296 204 R C 1.399 177.798 176.300 0.165 0.000 1.174 204 R CA -0.121 56.099 56.100 0.199 0.000 1.129 204 R CB 0.069 30.414 30.300 0.076 0.000 1.316 204 R HN 0.263 nan 8.270 nan 0.000 0.571 205 R N -0.238 120.224 120.500 -0.063 0.000 2.316 205 R HA -0.045 4.272 4.340 -0.037 0.000 0.202 205 R C 0.274 176.431 176.300 -0.238 0.000 1.029 205 R CA 1.109 57.101 56.100 -0.180 0.000 1.018 205 R CB 0.077 30.076 30.300 -0.502 0.000 0.888 205 R HN 0.137 nan 8.270 nan 0.000 0.471 206 D N 0.285 120.512 120.400 -0.289 0.000 2.305 206 D HA -0.051 4.567 4.640 -0.037 0.000 0.206 206 D C -0.306 175.598 176.300 -0.659 0.000 0.974 206 D CA 0.629 54.225 54.000 -0.673 0.000 0.871 206 D CB 0.082 40.230 40.800 -1.087 0.000 0.947 206 D HN 0.273 nan 8.370 nan 0.000 0.516 207 Y N 1.025 121.244 120.300 -0.135 0.000 2.539 207 Y HA 0.139 4.666 4.550 -0.038 0.000 0.352 207 Y C -1.433 174.389 175.900 -0.129 0.000 1.004 207 Y CA -1.891 56.186 58.100 -0.039 0.000 1.278 207 Y CB 0.697 39.187 38.460 0.049 0.000 1.136 207 Y HN -0.072 nan 8.280 nan 0.000 0.528 208 P HA -0.260 nan 4.420 nan 0.000 0.215 208 P C 1.397 178.658 177.300 -0.065 0.000 1.153 208 P CA 2.092 64.963 63.100 -0.382 0.000 0.853 208 P CB 0.317 31.296 31.700 -1.202 0.000 0.788 209 A N -0.431 122.453 122.820 0.106 0.000 1.908 209 A HA -0.185 4.112 4.320 -0.037 0.000 0.218 209 A C 1.299 178.975 177.584 0.154 0.000 1.181 209 A CA 1.309 53.484 52.037 0.230 0.000 0.627 209 A CB -1.070 18.072 19.000 0.236 0.000 0.818 209 A HN 0.216 nan 8.150 nan 0.000 0.445 210 E N -0.833 119.442 120.200 0.125 0.000 2.421 210 E HA 0.129 4.456 4.350 -0.037 0.000 0.253 210 E C -0.224 176.416 176.600 0.067 0.000 1.277 210 E CA -0.202 56.246 56.400 0.079 0.000 0.968 210 E CB 0.235 29.974 29.700 0.064 0.000 1.040 210 E HN 0.462 nan 8.360 nan 0.000 0.512 211 N N 0.915 119.636 118.700 0.036 0.000 2.735 211 N HA 0.111 4.829 4.740 -0.037 0.000 0.312 211 N C -0.657 174.847 175.510 -0.010 0.000 1.843 211 N CA -0.061 53.002 53.050 0.021 0.000 0.945 211 N CB 0.135 38.627 38.487 0.008 0.000 1.299 211 N HN 0.289 nan 8.380 nan 0.000 0.489 212 N N 0.905 119.610 118.700 0.008 0.000 2.279 212 N HA 0.087 4.805 4.740 -0.037 0.000 0.226 212 N C -1.030 174.500 175.510 0.033 0.000 1.126 212 N CA 0.107 53.154 53.050 -0.005 0.000 0.846 212 N CB 0.332 38.836 38.487 0.028 0.000 1.050 212 N HN 0.399 nan 8.380 nan 0.000 0.502 213 N N -0.690 118.040 118.700 0.050 0.000 2.361 213 N HA 0.215 4.933 4.740 -0.037 0.000 0.302 213 N C 0.233 175.810 175.510 0.112 0.000 1.074 213 N CA -0.582 52.581 53.050 0.188 0.000 0.850 213 N CB 0.891 39.523 38.487 0.242 0.000 1.228 213 N HN -0.024 nan 8.380 nan 0.000 0.491 214 Y N 0.879 121.327 120.300 0.246 0.000 2.509 214 Y HA 0.107 4.634 4.550 -0.039 0.000 0.293 214 Y C 0.545 176.531 175.900 0.143 0.000 1.133 214 Y CA 0.322 58.502 58.100 0.135 0.000 1.283 214 Y CB 0.029 38.557 38.460 0.113 0.000 1.001 214 Y HN 0.402 nan 8.280 nan 0.000 0.555 215 R N -0.066 120.633 120.500 0.333 0.000 3.416 215 R HA -0.229 4.088 4.340 -0.037 0.000 0.263 215 R C 0.381 176.932 176.300 0.418 0.000 1.053 215 R CA 0.301 56.558 56.100 0.262 0.000 0.705 215 R CB -1.840 28.452 30.300 -0.013 0.000 1.124 215 R HN 0.418 nan 8.270 nan 0.000 0.444 216 L N -0.765 120.696 121.223 0.397 0.000 2.513 216 L HA -0.030 4.287 4.340 -0.037 0.000 0.222 216 L C 2.216 179.256 176.870 0.283 0.000 1.096 216 L CA 0.877 55.937 54.840 0.367 0.000 0.857 216 L CB 0.089 42.326 42.059 0.298 0.000 1.026 216 L HN 0.405 nan 8.230 nan 0.000 0.469 217 S N 1.033 116.860 115.700 0.212 0.000 2.378 217 S HA -0.154 4.293 4.470 -0.037 0.000 0.229 217 S C -0.320 174.248 174.600 -0.053 0.000 1.052 217 S CA 1.453 59.700 58.200 0.078 0.000 1.084 217 S CB -2.137 61.105 63.200 0.069 0.000 0.950 217 S HN 0.300 nan 8.310 nan 0.000 0.440 218 P HA -0.134 nan 4.420 nan 0.000 0.217 218 P C 1.157 178.233 177.300 -0.372 0.000 1.150 218 P CA 1.494 64.244 63.100 -0.582 0.000 0.832 218 P CB -0.360 30.544 31.700 -1.327 0.000 0.787 219 H N -0.475 118.624 119.070 0.049 0.000 2.423 219 H HA 0.065 4.596 4.556 -0.041 0.000 0.297 219 H C 2.240 177.691 175.328 0.205 0.000 1.075 219 H CA 0.916 57.141 56.048 0.294 0.000 1.342 219 H CB -0.316 29.646 29.762 0.334 0.000 1.395 219 H HN 0.175 nan 8.280 nan 0.000 0.530 220 L N 0.559 121.911 121.223 0.214 0.000 2.068 220 L HA -0.128 4.189 4.340 -0.037 0.000 0.204 220 L C 2.662 179.557 176.870 0.041 0.000 1.076 220 L CA 1.049 55.972 54.840 0.138 0.000 0.753 220 L CB -0.249 41.866 42.059 0.094 0.000 0.910 220 L HN 0.112 nan 8.230 nan 0.000 0.439 221 K N 0.946 121.296 120.400 -0.084 0.000 2.032 221 K HA -0.201 4.097 4.320 -0.037 0.000 0.209 221 K C 1.564 177.943 176.600 -0.368 0.000 1.048 221 K CA 2.014 58.125 56.287 -0.294 0.000 0.927 221 K CB -0.559 31.674 32.500 -0.445 0.000 0.712 221 K HN 0.106 nan 8.250 nan 0.000 0.441 222 F N 0.320 120.255 119.950 -0.025 0.000 2.797 222 F HA 0.296 4.803 4.527 -0.032 0.000 0.302 222 F C 1.263 177.169 175.800 0.175 0.000 1.130 222 F CA 0.508 58.552 58.000 0.073 0.000 1.387 222 F CB 0.226 39.301 39.000 0.126 0.000 1.107 222 F HN 0.365 nan 8.300 nan 0.000 0.577 223 G N 0.740 109.722 108.800 0.304 0.000 2.221 223 G HA2 -0.374 3.564 3.960 -0.037 0.000 0.265 223 G HA3 -0.374 3.564 3.960 -0.037 0.000 0.265 223 G C 1.151 176.257 174.900 0.344 0.000 1.041 223 G CA 0.716 46.017 45.100 0.335 0.000 0.807 223 G HN 0.435 nan 8.290 nan 0.000 0.502 224 T N -2.074 112.704 114.554 0.374 0.000 2.962 224 T HA 0.302 4.630 4.350 -0.037 0.000 0.270 224 T C 1.291 176.153 174.700 0.270 0.000 1.088 224 T CA 1.363 63.666 62.100 0.338 0.000 1.127 224 T CB -0.046 69.102 68.868 0.467 0.000 0.883 224 T HN 1.581 nan 8.240 nan 0.000 0.493 225 I N -0.946 119.784 120.570 0.268 0.000 2.769 225 I HA 0.720 4.868 4.170 -0.037 0.000 0.298 225 I C -0.422 175.818 176.117 0.204 0.000 1.128 225 I CA -1.441 59.981 61.300 0.203 0.000 1.031 225 I CB 2.431 40.530 38.000 0.165 0.000 1.235 225 I HN 0.038 nan 8.210 nan 0.000 0.423 226 S N 4.497 120.304 115.700 0.177 0.000 2.610 226 S HA 0.272 4.720 4.470 -0.037 0.000 0.273 226 S C 0.846 175.541 174.600 0.158 0.000 1.274 226 S CA -0.538 57.767 58.200 0.176 0.000 1.023 226 S CB 1.582 64.875 63.200 0.155 0.000 0.962 226 S HN 0.830 nan 8.310 nan 0.000 0.523 227 M N 2.244 121.932 119.600 0.147 0.000 2.144 227 M HA -0.046 4.411 4.480 -0.037 0.000 0.260 227 M C 2.128 178.492 176.300 0.108 0.000 1.067 227 M CA 1.746 57.107 55.300 0.101 0.000 1.095 227 M CB -0.738 31.906 32.600 0.073 0.000 1.365 227 M HN 0.845 nan 8.290 nan 0.000 0.406 228 R N -0.826 119.755 120.500 0.134 0.000 2.092 228 R HA -0.097 4.221 4.340 -0.037 0.000 0.231 228 R C 2.119 178.602 176.300 0.306 0.000 1.119 228 R CA 1.542 57.766 56.100 0.206 0.000 0.970 228 R CB -0.338 30.086 30.300 0.207 0.000 0.864 228 R HN 0.536 nan 8.270 nan 0.000 0.440 229 E N 0.574 120.907 120.200 0.222 0.000 2.047 229 E HA -0.150 4.178 4.350 -0.037 0.000 0.191 229 E C 2.109 178.802 176.600 0.156 0.000 0.987 229 E CA 1.090 57.608 56.400 0.196 0.000 0.799 229 E CB -0.110 29.675 29.700 0.143 0.000 0.752 229 E HN 0.331 nan 8.360 nan 0.000 0.449 230 A N 0.997 123.899 122.820 0.137 0.000 1.908 230 A HA -0.241 4.056 4.320 -0.037 0.000 0.218 230 A C 2.051 179.711 177.584 0.127 0.000 1.181 230 A CA 1.585 53.689 52.037 0.111 0.000 0.627 230 A CB -0.838 18.262 19.000 0.167 0.000 0.818 230 A HN 0.408 nan 8.150 nan 0.000 0.445 231 Y N -0.977 119.334 120.300 0.018 0.000 2.070 231 Y HA -0.291 4.236 4.550 -0.038 0.000 0.280 231 Y C 2.212 178.038 175.900 -0.122 0.000 1.148 231 Y CA 2.103 60.154 58.100 -0.081 0.000 1.125 231 Y CB -0.744 37.583 38.460 -0.221 0.000 0.975 231 Y HN 0.374 nan 8.280 nan 0.000 0.492 232 Y N -0.193 120.076 120.300 -0.052 0.000 2.333 232 Y HA -0.207 4.320 4.550 -0.038 0.000 0.290 232 Y C 2.541 178.352 175.900 -0.149 0.000 1.144 232 Y CA 1.761 59.777 58.100 -0.141 0.000 1.228 232 Y CB -0.468 38.016 38.460 0.040 0.000 0.985 232 Y HN 0.125 nan 8.280 nan 0.000 0.542 233 T N -0.705 113.852 114.554 0.006 0.000 2.951 233 T HA -0.119 4.208 4.350 -0.037 0.000 0.268 233 T C 1.336 175.928 174.700 -0.180 0.000 1.073 233 T CA 1.074 63.130 62.100 -0.074 0.000 1.134 233 T CB -0.072 68.704 68.868 -0.153 0.000 0.884 233 T HN 0.291 nan 8.240 nan 0.000 0.479 234 Q N 0.039 119.692 119.800 -0.246 0.000 2.179 234 Q HA 0.278 4.596 4.340 -0.037 0.000 0.213 234 Q C 1.583 177.442 176.000 -0.236 0.000 0.833 234 Q CA -0.129 55.496 55.803 -0.296 0.000 0.990 234 Q CB 0.396 28.834 28.738 -0.499 0.000 1.132 234 Q HN 0.447 nan 8.270 nan 0.000 0.493 235 K N 1.046 121.245 120.400 -0.335 0.000 2.144 235 K HA -0.193 4.105 4.320 -0.037 0.000 0.209 235 K C 1.701 178.193 176.600 -0.180 0.000 1.047 235 K CA 1.728 57.755 56.287 -0.434 0.000 0.927 235 K CB -0.184 32.070 32.500 -0.410 0.000 0.716 235 K HN 0.325 nan 8.250 nan 0.000 0.454 236 G N 0.408 109.146 108.800 -0.104 0.000 2.650 236 G HA2 -0.114 3.823 3.960 -0.037 0.000 0.214 236 G HA3 -0.114 3.823 3.960 -0.037 0.000 0.214 236 G C -0.084 174.815 174.900 -0.000 0.000 1.136 236 G CA 0.058 45.136 45.100 -0.036 0.000 0.789 236 G HN 0.231 nan 8.290 nan 0.000 0.536 237 K N 1.708 122.104 120.400 -0.007 0.000 2.231 237 K HA 0.132 4.430 4.320 -0.037 0.000 0.255 237 K C 1.089 177.772 176.600 0.139 0.000 1.108 237 K CA -0.351 55.969 56.287 0.055 0.000 0.997 237 K CB 1.102 33.598 32.500 -0.006 0.000 1.549 237 K HN 0.181 nan 8.250 nan 0.000 0.419 238 E N 2.811 123.101 120.200 0.150 0.000 2.114 238 E HA -0.295 4.033 4.350 -0.037 0.000 0.199 238 E C 0.754 177.494 176.600 0.233 0.000 1.008 238 E CA 1.683 58.199 56.400 0.193 0.000 0.810 238 E CB 0.016 29.818 29.700 0.170 0.000 0.739 238 E HN 0.444 nan 8.360 nan 0.000 0.456 239 E N 0.137 120.500 120.200 0.272 0.000 2.051 239 E HA -0.128 4.199 4.350 -0.037 0.000 0.192 239 E C 2.003 178.880 176.600 0.461 0.000 0.991 239 E CA 1.059 57.678 56.400 0.364 0.000 0.799 239 E CB -0.611 29.387 29.700 0.495 0.000 0.748 239 E HN 0.417 nan 8.360 nan 0.000 0.449 240 F N 1.231 121.290 119.950 0.181 0.000 2.146 240 F HA -0.157 4.348 4.527 -0.038 0.000 0.298 240 F C 2.193 178.005 175.800 0.020 0.000 1.096 240 F CA 0.832 58.781 58.000 -0.086 0.000 1.275 240 F CB -0.036 38.628 39.000 -0.560 0.000 1.008 240 F HN -0.214 nan 8.300 nan 0.000 0.480 241 V N 0.989 121.004 119.914 0.168 0.000 2.427 241 V HA -0.237 3.860 4.120 -0.037 0.000 0.248 241 V C 2.610 178.855 176.094 0.253 0.000 1.051 241 V CA 2.016 64.429 62.300 0.187 0.000 1.048 241 V CB -0.770 31.250 31.823 0.329 0.000 0.666 241 V HN 0.301 nan 8.190 nan 0.000 0.456 242 R N 0.055 120.657 120.500 0.170 0.000 2.075 242 R HA -0.157 4.160 4.340 -0.037 0.000 0.232 242 R C 2.256 178.636 176.300 0.133 0.000 1.126 242 R CA 1.674 57.738 56.100 -0.061 0.000 0.963 242 R CB -0.107 30.051 30.300 -0.237 0.000 0.858 242 R HN 0.589 nan 8.270 nan 0.000 0.435 243 E N 0.167 120.443 120.200 0.125 0.000 2.204 243 E HA -0.166 4.162 4.350 -0.037 0.000 0.194 243 E C 1.809 178.434 176.600 0.041 0.000 0.989 243 E CA 0.481 56.971 56.400 0.151 0.000 0.824 243 E CB 0.064 29.807 29.700 0.072 0.000 0.756 243 E HN 0.115 nan 8.360 nan 0.000 0.477 244 L N -0.185 120.948 121.223 -0.149 0.000 2.093 244 L HA -0.168 4.150 4.340 -0.037 0.000 0.208 244 L C 1.615 178.459 176.870 -0.042 0.000 1.085 244 L CA 1.620 56.325 54.840 -0.225 0.000 0.755 244 L CB -0.362 41.476 42.059 -0.368 0.000 0.904 244 L HN 0.173 nan 8.230 nan 0.000 0.435 245 Y N -2.750 117.613 120.300 0.103 0.000 2.497 245 Y HA -0.236 4.293 4.550 -0.036 0.000 0.292 245 Y C 1.911 177.985 175.900 0.289 0.000 1.137 245 Y CA 1.145 59.386 58.100 0.235 0.000 1.285 245 Y CB -0.555 38.083 38.460 0.296 0.000 0.991 245 Y HN 0.207 nan 8.280 nan 0.000 0.556 246 W N -0.113 121.266 121.300 0.132 0.000 2.465 246 W HA -0.096 4.541 4.660 -0.038 0.000 0.268 246 W C 2.235 178.759 176.519 0.009 0.000 1.242 246 W CA 0.835 58.086 57.345 -0.157 0.000 1.248 246 W CB -0.071 29.121 29.460 -0.447 0.000 1.118 246 W HN -0.125 nan 8.180 nan 0.000 0.587 247 R N -0.057 120.596 120.500 0.254 0.000 2.066 247 R HA -0.129 4.189 4.340 -0.037 0.000 0.232 247 R C 1.483 177.862 176.300 0.131 0.000 1.131 247 R CA 1.841 58.048 56.100 0.179 0.000 0.955 247 R CB -0.727 29.622 30.300 0.083 0.000 0.851 247 R HN 0.130 nan 8.270 nan 0.000 0.432 248 D N 0.229 120.714 120.400 0.141 0.000 2.097 248 D HA -0.168 4.450 4.640 -0.037 0.000 0.195 248 D C 1.518 177.776 176.300 -0.072 0.000 0.989 248 D CA 1.017 55.073 54.000 0.094 0.000 0.827 248 D CB -0.211 40.765 40.800 0.293 0.000 0.966 248 D HN 0.029 nan 8.370 nan 0.000 0.456 249 F N 0.307 120.129 119.950 -0.213 0.000 2.043 249 F HA -0.230 4.274 4.527 -0.038 0.000 0.297 249 F C 1.866 177.410 175.800 -0.427 0.000 1.121 249 F CA 1.393 59.041 58.000 -0.586 0.000 1.199 249 F CB -0.450 38.215 39.000 -0.557 0.000 0.968 249 F HN -0.090 nan 8.300 nan 0.000 0.478 250 F N 0.365 120.228 119.950 -0.145 0.000 2.186 250 F HA -0.140 4.365 4.527 -0.038 0.000 0.299 250 F C 2.590 178.202 175.800 -0.313 0.000 1.090 250 F CA 1.669 59.522 58.000 -0.245 0.000 1.307 250 F CB -1.582 37.411 39.000 -0.012 0.000 1.019 250 F HN -0.082 nan 8.300 nan 0.000 0.489 251 T N 0.632 115.145 114.554 -0.069 0.000 2.674 251 T HA -0.168 4.159 4.350 -0.037 0.000 0.265 251 T C 2.296 176.830 174.700 -0.278 0.000 1.039 251 T CA 1.321 63.352 62.100 -0.115 0.000 1.150 251 T CB -0.588 68.211 68.868 -0.116 0.000 0.864 251 T HN 0.156 nan 8.240 nan 0.000 0.427 252 L N 0.310 121.223 121.223 -0.517 0.000 2.093 252 L HA -0.042 4.275 4.340 -0.037 0.000 0.208 252 L C 2.444 178.817 176.870 -0.829 0.000 1.085 252 L CA 0.598 55.007 54.840 -0.717 0.000 0.755 252 L CB -0.514 40.952 42.059 -0.988 0.000 0.904 252 L HN 0.216 nan 8.230 nan 0.000 0.435 253 L N 0.348 121.000 121.223 -0.951 0.000 1.989 253 L HA -0.187 4.131 4.340 -0.037 0.000 0.211 253 L C 2.634 179.336 176.870 -0.279 0.000 1.071 253 L CA 2.163 56.613 54.840 -0.649 0.000 0.749 253 L CB -0.665 40.995 42.059 -0.665 0.000 0.890 253 L HN 0.151 nan 8.230 nan 0.000 0.431 254 A N -1.861 120.810 122.820 -0.248 0.000 1.969 254 A HA -0.257 4.040 4.320 -0.037 0.000 0.218 254 A C 2.258 179.835 177.584 -0.011 0.000 1.169 254 A CA 1.554 53.481 52.037 -0.184 0.000 0.635 254 A CB -1.092 17.800 19.000 -0.179 0.000 0.810 254 A HN 0.644 nan 8.150 nan 0.000 0.445 255 Y N -0.908 119.286 120.300 -0.176 0.000 2.200 255 Y HA -0.193 4.335 4.550 -0.037 0.000 0.290 255 Y C 1.684 177.450 175.900 -0.222 0.000 1.137 255 Y CA 1.615 59.600 58.100 -0.191 0.000 1.163 255 Y CB -0.352 37.883 38.460 -0.375 0.000 0.988 255 Y HN 0.376 nan 8.280 nan 0.000 0.518 256 Y N -0.193 120.040 120.300 -0.112 0.000 2.490 256 Y HA 0.166 4.694 4.550 -0.037 0.000 0.281 256 Y C 0.217 176.134 175.900 0.029 0.000 1.174 256 Y CA 0.248 58.297 58.100 -0.085 0.000 1.295 256 Y CB 0.050 38.572 38.460 0.104 0.000 1.062 256 Y HN 0.104 nan 8.280 nan 0.000 0.522 257 N N -0.299 118.485 118.700 0.140 0.000 2.703 257 N HA 0.165 4.882 4.740 -0.037 0.000 0.283 257 N C -2.474 173.027 175.510 -0.016 0.000 1.851 257 N CA -0.893 52.257 53.050 0.167 0.000 0.826 257 N CB 1.049 39.675 38.487 0.232 0.000 1.239 257 N HN 0.038 nan 8.380 nan 0.000 0.495 258 P HA -0.200 nan 4.420 nan 0.000 0.219 258 P C 1.460 178.797 177.300 0.062 0.000 1.144 258 P CA 1.265 64.425 63.100 0.099 0.000 0.806 258 P CB -0.079 31.696 31.700 0.124 0.000 0.771 259 H N -0.784 118.300 119.070 0.023 0.000 2.518 259 H HA -0.046 4.488 4.556 -0.037 0.000 0.289 259 H C 1.517 176.845 175.328 -0.000 0.000 1.051 259 H CA 1.480 57.495 56.048 -0.055 0.000 1.280 259 H CB -1.213 28.529 29.762 -0.033 0.000 1.380 259 H HN 0.125 nan 8.280 nan 0.000 0.566 260 V N -1.350 118.256 119.914 -0.513 0.000 2.568 260 V HA -0.140 3.958 4.120 -0.037 0.000 0.253 260 V C 0.876 176.902 176.094 -0.113 0.000 1.072 260 V CA 0.869 62.974 62.300 -0.325 0.000 1.084 260 V CB -1.505 30.032 31.823 -0.477 0.000 0.676 260 V HN 0.041 nan 8.190 nan 0.000 0.469 261 F N 2.650 122.631 119.950 0.053 0.000 2.619 261 F HA 0.660 5.164 4.527 -0.037 0.000 0.350 261 F C 1.415 177.263 175.800 0.080 0.000 1.259 261 F CA 0.161 58.206 58.000 0.074 0.000 1.204 261 F CB 0.081 39.086 39.000 0.008 0.000 1.556 261 F HN 0.337 nan 8.300 nan 0.000 0.650 262 G N 0.682 109.678 108.800 0.326 0.000 2.545 262 G HA2 -0.148 3.790 3.960 -0.037 0.000 0.195 262 G HA3 -0.148 3.790 3.960 -0.037 0.000 0.195 262 G C 0.022 175.249 174.900 0.545 0.000 1.009 262 G CA -0.550 44.742 45.100 0.320 0.000 0.703 262 G HN 0.553 nan 8.290 nan 0.000 0.479 263 H N -1.027 118.223 119.070 0.301 0.000 2.864 263 H HA 0.580 5.114 4.556 -0.037 0.000 0.354 263 H C -0.348 175.318 175.328 0.563 0.000 1.208 263 H CA -0.850 55.420 56.048 0.369 0.000 1.191 263 H CB 1.770 31.749 29.762 0.361 0.000 1.889 263 H HN 0.245 nan 8.280 nan 0.000 0.574 264 C N 1.551 121.282 119.300 0.718 0.000 2.601 264 C HA -0.058 4.380 4.460 -0.037 0.000 0.409 264 C C 1.820 177.127 174.990 0.528 0.000 1.293 264 C CA -0.167 59.240 59.018 0.648 0.000 2.101 264 C CB -0.619 27.491 27.740 0.617 0.000 2.639 264 C HN 0.811 nan 8.230 nan 0.000 0.592 265 Y N 2.238 122.684 120.300 0.243 0.000 2.081 265 Y HA -0.112 4.416 4.550 -0.037 0.000 0.280 265 Y C 1.588 177.734 175.900 0.409 0.000 1.163 265 Y CA 1.752 59.997 58.100 0.241 0.000 1.135 265 Y CB -0.059 38.463 38.460 0.102 0.000 0.970 265 Y HN 0.572 nan 8.280 nan 0.000 0.498 266 R N 1.885 122.558 120.500 0.288 0.000 2.593 266 R HA 0.149 4.467 4.340 -0.037 0.000 0.282 266 R C 1.247 177.715 176.300 0.279 0.000 1.300 266 R CA -0.254 55.986 56.100 0.233 0.000 1.221 266 R CB 0.289 30.851 30.300 0.436 0.000 1.157 266 R HN 0.455 nan 8.270 nan 0.000 0.555 267 R N 1.731 122.337 120.500 0.176 0.000 2.198 267 R HA -0.264 4.053 4.340 -0.037 0.000 0.258 267 R C 1.566 177.914 176.300 0.079 0.000 1.173 267 R CA 1.827 58.017 56.100 0.149 0.000 0.991 267 R CB -0.185 30.142 30.300 0.044 0.000 0.879 267 R HN 0.605 nan 8.270 nan 0.000 0.460 268 E N 1.103 121.285 120.200 -0.031 0.000 2.130 268 E HA -0.234 4.094 4.350 -0.037 0.000 0.196 268 E C 1.439 177.929 176.600 -0.184 0.000 0.998 268 E CA 1.508 57.803 56.400 -0.176 0.000 0.806 268 E CB -0.768 28.724 29.700 -0.348 0.000 0.738 268 E HN 0.516 nan 8.360 nan 0.000 0.459 269 Y N 1.586 121.937 120.300 0.085 0.000 2.632 269 Y HA -0.013 4.514 4.550 -0.037 0.000 0.301 269 Y C 1.311 177.269 175.900 0.095 0.000 1.172 269 Y CA 0.642 58.776 58.100 0.056 0.000 1.328 269 Y CB -0.179 38.360 38.460 0.132 0.000 1.016 269 Y HN -0.027 nan 8.280 nan 0.000 0.529 270 D N -0.403 120.119 120.400 0.204 0.000 2.378 270 D HA -0.079 4.539 4.640 -0.037 0.000 0.227 270 D C 0.752 177.088 176.300 0.059 0.000 1.012 270 D CA 0.690 54.786 54.000 0.160 0.000 0.905 270 D CB -0.294 40.549 40.800 0.072 0.000 0.895 270 D HN 0.514 nan 8.370 nan 0.000 0.532 271 N N -0.764 117.938 118.700 0.004 0.000 2.236 271 N HA 0.150 4.868 4.740 -0.037 0.000 0.196 271 N C 0.227 175.650 175.510 -0.145 0.000 1.114 271 N CA -0.263 52.749 53.050 -0.064 0.000 0.859 271 N CB 1.085 39.525 38.487 -0.079 0.000 0.982 271 N HN 0.063 nan 8.380 nan 0.000 0.493 272 I N 1.369 121.801 120.570 -0.230 0.000 2.775 272 I HA -0.091 4.057 4.170 -0.037 0.000 0.290 272 I C 0.162 175.912 176.117 -0.612 0.000 1.203 272 I CA 0.569 61.541 61.300 -0.547 0.000 1.433 272 I CB 0.681 38.040 38.000 -1.069 0.000 1.354 272 I HN 0.036 nan 8.210 nan 0.000 0.579 273 S N 6.199 121.631 115.700 -0.448 0.000 3.170 273 S HA 0.181 4.629 4.470 -0.037 0.000 0.257 273 S C -0.658 173.654 174.600 -0.481 0.000 1.284 273 S CA -0.655 57.366 58.200 -0.299 0.000 0.973 273 S CB -0.307 62.841 63.200 -0.086 0.000 1.330 273 S HN 0.326 nan 8.310 nan 0.000 0.493 274 W N 2.164 123.138 121.300 -0.543 0.000 2.347 274 W HA 0.086 4.724 4.660 -0.036 0.000 0.333 274 W C 1.560 177.601 176.519 -0.796 0.000 1.383 274 W CA -0.352 56.339 57.345 -1.090 0.000 1.283 274 W CB 0.301 29.248 29.460 -0.856 0.000 1.253 274 W HN 0.596 nan 8.180 nan 0.000 0.563 275 E N 2.797 122.584 120.200 -0.688 0.000 2.204 275 E HA -0.320 4.007 4.350 -0.037 0.000 0.195 275 E C 0.443 176.937 176.600 -0.176 0.000 0.990 275 E CA 0.880 57.221 56.400 -0.099 0.000 0.821 275 E CB -0.143 29.741 29.700 0.308 0.000 0.750 275 E HN 0.500 nan 8.360 nan 0.000 0.477 276 N N 2.120 120.594 118.700 -0.377 0.000 2.701 276 N HA -0.256 4.461 4.740 -0.037 0.000 0.257 276 N C -0.644 174.694 175.510 -0.288 0.000 0.969 276 N CA 1.028 53.719 53.050 -0.599 0.000 0.786 276 N CB -1.972 36.040 38.487 -0.792 0.000 0.917 276 N HN 0.283 nan 8.380 nan 0.000 0.541 277 N N 0.761 119.379 118.700 -0.137 0.000 2.434 277 N HA 0.013 4.731 4.740 -0.037 0.000 0.273 277 N C 1.003 176.516 175.510 0.006 0.000 1.210 277 N CA 0.147 53.127 53.050 -0.118 0.000 0.992 277 N CB 0.260 38.535 38.487 -0.353 0.000 1.355 277 N HN 0.243 nan 8.380 nan 0.000 0.495 278 E N 1.273 121.546 120.200 0.122 0.000 2.301 278 E HA -0.287 4.041 4.350 -0.037 0.000 0.202 278 E C 1.210 177.957 176.600 0.246 0.000 1.017 278 E CA 1.294 57.873 56.400 0.300 0.000 0.831 278 E CB 0.087 29.930 29.700 0.238 0.000 0.742 278 E HN 0.656 nan 8.360 nan 0.000 0.491 279 S N -1.137 114.611 115.700 0.080 0.000 2.357 279 S HA -0.135 4.312 4.470 -0.037 0.000 0.221 279 S C 1.600 176.320 174.600 0.201 0.000 1.031 279 S CA 0.833 59.072 58.200 0.065 0.000 0.982 279 S CB -0.175 62.979 63.200 -0.077 0.000 0.853 279 S HN 0.323 nan 8.310 nan 0.000 0.458 280 Y N 0.818 121.233 120.300 0.191 0.000 2.181 280 Y HA -0.009 4.519 4.550 -0.038 0.000 0.288 280 Y C 2.161 178.240 175.900 0.299 0.000 1.146 280 Y CA 0.470 58.701 58.100 0.217 0.000 1.164 280 Y CB -1.400 37.162 38.460 0.170 0.000 0.982 280 Y HN 0.397 nan 8.280 nan 0.000 0.515 281 F N 1.362 121.497 119.950 0.308 0.000 2.120 281 F HA -0.235 4.269 4.527 -0.037 0.000 0.300 281 F C 2.256 178.236 175.800 0.299 0.000 1.095 281 F CA 2.003 60.174 58.000 0.284 0.000 1.249 281 F CB -0.393 38.791 39.000 0.305 0.000 0.995 281 F HN 0.029 nan 8.300 nan 0.000 0.480 282 E N 0.384 120.667 120.200 0.139 0.000 2.072 282 E HA -0.102 4.225 4.350 -0.037 0.000 0.191 282 E C 2.261 178.870 176.600 0.014 0.000 0.985 282 E CA 1.379 57.756 56.400 -0.039 0.000 0.801 282 E CB -0.670 29.062 29.700 0.053 0.000 0.750 282 E HN 0.378 nan 8.360 nan 0.000 0.452 283 A N -0.213 122.701 122.820 0.157 0.000 1.940 283 A HA -0.182 4.115 4.320 -0.037 0.000 0.219 283 A C 2.134 179.829 177.584 0.184 0.000 1.176 283 A CA 1.580 53.723 52.037 0.177 0.000 0.631 283 A CB -1.242 17.916 19.000 0.265 0.000 0.814 283 A HN 0.592 nan 8.150 nan 0.000 0.446 284 W N 0.855 122.183 121.300 0.047 0.000 2.355 284 W HA -0.137 4.501 4.660 -0.036 0.000 0.309 284 W C 2.027 178.493 176.519 -0.089 0.000 1.206 284 W CA 2.057 59.430 57.345 0.047 0.000 1.284 284 W CB -0.087 29.456 29.460 0.137 0.000 1.145 284 W HN 0.231 nan 8.180 nan 0.000 0.502 285 K N -0.089 120.148 120.400 -0.271 0.000 2.147 285 K HA -0.168 4.129 4.320 -0.037 0.000 0.205 285 K C 1.651 178.072 176.600 -0.299 0.000 1.049 285 K CA 1.774 57.686 56.287 -0.625 0.000 0.936 285 K CB -0.239 31.733 32.500 -0.879 0.000 0.722 285 K HN 0.286 nan 8.250 nan 0.000 0.446 286 E N -0.599 119.506 120.200 -0.159 0.000 2.442 286 E HA 0.031 4.359 4.350 -0.037 0.000 0.195 286 E C 0.564 177.141 176.600 -0.038 0.000 1.030 286 E CA 0.243 56.606 56.400 -0.061 0.000 0.869 286 E CB 0.546 30.237 29.700 -0.016 0.000 0.857 286 E HN 0.416 nan 8.360 nan 0.000 0.505 287 G N 2.237 110.995 108.800 -0.070 0.000 2.225 287 G HA2 -0.310 3.628 3.960 -0.037 0.000 0.264 287 G HA3 -0.310 3.628 3.960 -0.037 0.000 0.264 287 G C 0.349 175.278 174.900 0.049 0.000 1.060 287 G CA 0.021 45.103 45.100 -0.031 0.000 0.833 287 G HN 0.174 nan 8.290 nan 0.000 0.498 288 R N -0.056 120.475 120.500 0.053 0.000 2.696 288 R HA 0.214 4.532 4.340 -0.037 0.000 0.355 288 R C 0.793 177.131 176.300 0.064 0.000 1.138 288 R CA 0.147 56.279 56.100 0.052 0.000 1.059 288 R CB 0.561 30.893 30.300 0.053 0.000 1.380 288 R HN 0.318 nan 8.270 nan 0.000 0.578 289 T N -1.180 113.432 114.554 0.098 0.000 2.816 289 T HA 0.273 4.600 4.350 -0.037 0.000 0.282 289 T C 1.415 176.190 174.700 0.125 0.000 0.993 289 T CA -0.058 62.151 62.100 0.182 0.000 0.994 289 T CB 1.362 70.320 68.868 0.150 0.000 1.025 289 T HN 0.379 nan 8.240 nan 0.000 0.529 290 G N 0.497 109.465 108.800 0.280 0.000 2.920 290 G HA2 0.096 4.033 3.960 -0.037 0.000 0.208 290 G HA3 0.096 4.033 3.960 -0.037 0.000 0.208 290 G C -0.371 174.645 174.900 0.193 0.000 1.159 290 G CA 0.194 45.352 45.100 0.097 0.000 0.784 290 G HN 0.622 nan 8.290 nan 0.000 0.535 291 Y N 0.054 120.386 120.300 0.053 0.000 2.353 291 Y HA 0.352 4.879 4.550 -0.038 0.000 0.340 291 Y C -1.434 174.476 175.900 0.017 0.000 0.972 291 Y CA -3.121 54.913 58.100 -0.111 0.000 1.157 291 Y CB 1.661 39.805 38.460 -0.528 0.000 1.157 291 Y HN -0.067 nan 8.280 nan 0.000 0.495 292 P HA -0.271 nan 4.420 nan 0.000 0.215 292 P C 1.810 179.170 177.300 0.100 0.000 1.163 292 P CA 1.511 64.711 63.100 0.166 0.000 0.894 292 P CB 0.325 32.090 31.700 0.108 0.000 0.791 293 I N -1.258 119.358 120.570 0.077 0.000 2.286 293 I HA -0.186 3.961 4.170 -0.037 0.000 0.248 293 I C 1.827 177.978 176.117 0.056 0.000 1.115 293 I CA 1.495 62.858 61.300 0.106 0.000 1.392 293 I CB -0.745 37.297 38.000 0.070 0.000 1.065 293 I HN -0.170 nan 8.210 nan 0.000 0.418 294 I N 0.324 120.860 120.570 -0.056 0.000 2.252 294 I HA -0.219 3.929 4.170 -0.037 0.000 0.245 294 I C 2.069 178.145 176.117 -0.069 0.000 1.102 294 I CA 1.257 62.480 61.300 -0.128 0.000 1.385 294 I CB -1.595 36.145 38.000 -0.435 0.000 1.064 294 I HN 0.235 nan 8.210 nan 0.000 0.414 295 D N 1.277 121.674 120.400 -0.005 0.000 2.117 295 D HA -0.105 4.513 4.640 -0.037 0.000 0.197 295 D C 2.288 178.593 176.300 0.007 0.000 0.987 295 D CA 1.537 55.559 54.000 0.037 0.000 0.829 295 D CB -0.006 40.906 40.800 0.187 0.000 0.961 295 D HN 0.283 nan 8.370 nan 0.000 0.460 296 A N 0.988 123.813 122.820 0.009 0.000 1.877 296 A HA -0.040 4.258 4.320 -0.037 0.000 0.216 296 A C 2.380 179.882 177.584 -0.138 0.000 1.186 296 A CA 2.199 54.180 52.037 -0.095 0.000 0.620 296 A CB -1.168 17.721 19.000 -0.185 0.000 0.822 296 A HN 0.296 nan 8.150 nan 0.000 0.443 297 G N -0.529 108.299 108.800 0.048 0.000 2.514 297 G HA2 -0.263 3.675 3.960 -0.037 0.000 0.217 297 G HA3 -0.263 3.675 3.960 -0.037 0.000 0.217 297 G C 1.521 176.339 174.900 -0.137 0.000 1.198 297 G CA 1.520 46.633 45.100 0.021 0.000 0.780 297 G HN 0.329 nan 8.290 nan 0.000 0.565 298 M N 0.429 119.941 119.600 -0.148 0.000 2.108 298 M HA -0.027 4.431 4.480 -0.037 0.000 0.261 298 M C 2.580 178.786 176.300 -0.157 0.000 1.066 298 M CA 1.190 56.369 55.300 -0.201 0.000 1.107 298 M CB -1.167 31.246 32.600 -0.312 0.000 1.356 298 M HN 0.240 nan 8.290 nan 0.000 0.406 299 R N -0.463 119.961 120.500 -0.127 0.000 2.073 299 R HA -0.115 4.203 4.340 -0.037 0.000 0.234 299 R C 2.326 178.511 176.300 -0.192 0.000 1.134 299 R CA 1.585 57.646 56.100 -0.066 0.000 0.952 299 R CB -0.460 29.869 30.300 0.047 0.000 0.850 299 R HN 0.380 nan 8.270 nan 0.000 0.433 300 M N 0.867 120.145 119.600 -0.537 0.000 2.065 300 M HA -0.196 4.262 4.480 -0.037 0.000 0.259 300 M C 2.215 178.176 176.300 -0.564 0.000 1.069 300 M CA 1.604 56.208 55.300 -1.160 0.000 1.110 300 M CB -0.203 31.449 32.600 -1.580 0.000 1.328 300 M HN 0.182 nan 8.290 nan 0.000 0.405 301 L N 1.633 122.630 121.223 -0.377 0.000 2.021 301 L HA -0.300 4.018 4.340 -0.037 0.000 0.215 301 L C 1.891 178.683 176.870 -0.129 0.000 1.074 301 L CA 2.095 56.776 54.840 -0.265 0.000 0.760 301 L CB -1.233 40.658 42.059 -0.279 0.000 0.889 301 L HN 0.417 nan 8.230 nan 0.000 0.433 302 N N -0.403 118.261 118.700 -0.061 0.000 2.166 302 N HA -0.149 4.569 4.740 -0.037 0.000 0.186 302 N C 1.910 177.543 175.510 0.206 0.000 1.019 302 N CA 1.742 54.840 53.050 0.079 0.000 0.856 302 N CB -0.337 38.194 38.487 0.074 0.000 0.993 302 N HN 0.691 nan 8.380 nan 0.000 0.426 303 S N -1.771 113.999 115.700 0.118 0.000 2.503 303 S HA 0.077 4.525 4.470 -0.037 0.000 0.217 303 S C 1.783 176.420 174.600 0.061 0.000 0.999 303 S CA 0.700 59.026 58.200 0.212 0.000 0.914 303 S CB 0.352 63.699 63.200 0.245 0.000 0.782 303 S HN 0.188 nan 8.310 nan 0.000 0.520 304 T N -0.039 114.417 114.554 -0.164 0.000 2.978 304 T HA 0.427 4.755 4.350 -0.037 0.000 0.248 304 T C 1.287 175.607 174.700 -0.633 0.000 1.018 304 T CA 1.034 62.941 62.100 -0.321 0.000 1.026 304 T CB -0.508 68.288 68.868 -0.120 0.000 1.032 304 T HN 1.009 nan 8.240 nan 0.000 0.485 305 G N 0.624 109.143 108.800 -0.467 0.000 2.143 305 G HA2 -0.234 3.704 3.960 -0.037 0.000 0.248 305 G HA3 -0.234 3.704 3.960 -0.037 0.000 0.248 305 G C -0.106 174.735 174.900 -0.097 0.000 0.991 305 G CA 0.593 45.514 45.100 -0.298 0.000 0.689 305 G HN 0.741 nan 8.290 nan 0.000 0.522 306 Y N -0.280 119.904 120.300 -0.193 0.000 2.581 306 Y HA 0.668 5.198 4.550 -0.034 0.000 0.337 306 Y C -0.759 175.045 175.900 -0.160 0.000 1.108 306 Y CA -0.940 57.098 58.100 -0.104 0.000 1.033 306 Y CB 1.484 40.040 38.460 0.159 0.000 1.318 306 Y HN 0.749 nan 8.280 nan 0.000 0.459 307 I N 2.366 122.241 120.570 -1.159 0.000 2.785 307 I HA 0.398 4.546 4.170 -0.037 0.000 0.293 307 I C -1.520 174.002 176.117 -0.991 0.000 1.446 307 I CA -1.244 59.584 61.300 -0.788 0.000 1.028 307 I CB 1.867 39.598 38.000 -0.447 0.000 1.349 307 I HN 0.714 nan 8.210 nan 0.000 0.438 308 N N 3.283 121.637 118.700 -0.576 0.000 2.371 308 N HA 0.154 4.872 4.740 -0.037 0.000 0.243 308 N C 1.097 176.378 175.510 -0.382 0.000 1.287 308 N CA 0.404 53.224 53.050 -0.385 0.000 0.911 308 N CB 0.948 39.310 38.487 -0.209 0.000 1.142 308 N HN 0.914 nan 8.380 nan 0.000 0.451 309 G N 0.428 109.037 108.800 -0.318 0.000 2.469 309 G HA2 -0.348 3.589 3.960 -0.037 0.000 0.220 309 G HA3 -0.348 3.589 3.960 -0.037 0.000 0.220 309 G C 1.578 176.241 174.900 -0.395 0.000 1.136 309 G CA 1.018 45.913 45.100 -0.341 0.000 0.759 309 G HN 0.650 nan 8.290 nan 0.000 0.562 310 R N 0.145 120.368 120.500 -0.462 0.000 2.070 310 R HA -0.008 4.310 4.340 -0.037 0.000 0.233 310 R C 2.719 178.740 176.300 -0.465 0.000 1.137 310 R CA 1.549 57.309 56.100 -0.568 0.000 0.945 310 R CB -1.036 28.807 30.300 -0.762 0.000 0.845 310 R HN 0.210 nan 8.270 nan 0.000 0.430 311 V N 0.515 120.186 119.914 -0.405 0.000 2.407 311 V HA -0.189 3.908 4.120 -0.037 0.000 0.248 311 V C 2.429 178.419 176.094 -0.175 0.000 1.055 311 V CA 2.024 64.156 62.300 -0.280 0.000 1.049 311 V CB -0.509 31.143 31.823 -0.284 0.000 0.662 311 V HN 0.295 nan 8.190 nan 0.000 0.455 312 R N 0.384 120.761 120.500 -0.205 0.000 2.096 312 R HA -0.225 4.093 4.340 -0.037 0.000 0.240 312 R C 2.391 178.648 176.300 -0.072 0.000 1.139 312 R CA 2.483 58.535 56.100 -0.079 0.000 0.952 312 R CB -0.366 29.838 30.300 -0.161 0.000 0.854 312 R HN 0.719 nan 8.270 nan 0.000 0.436 313 M N -1.172 118.312 119.600 -0.193 0.000 2.447 313 M HA 0.019 4.476 4.480 -0.037 0.000 0.264 313 M C 1.559 177.828 176.300 -0.050 0.000 1.095 313 M CA 1.414 56.618 55.300 -0.160 0.000 1.125 313 M CB -0.037 32.453 32.600 -0.182 0.000 1.389 313 M HN 0.070 nan 8.290 nan 0.000 0.459 314 L N 0.360 121.507 121.223 -0.128 0.000 2.056 314 L HA -0.100 4.218 4.340 -0.037 0.000 0.207 314 L C 2.610 179.609 176.870 0.216 0.000 1.078 314 L CA 0.759 55.576 54.840 -0.038 0.000 0.749 314 L CB -0.508 41.459 42.059 -0.153 0.000 0.901 314 L HN 0.206 nan 8.230 nan 0.000 0.433 315 V N -0.004 120.028 119.914 0.196 0.000 2.358 315 V HA -0.278 3.819 4.120 -0.037 0.000 0.246 315 V C 2.693 179.120 176.094 0.555 0.000 1.047 315 V CA 1.828 64.379 62.300 0.419 0.000 1.035 315 V CB -0.487 31.570 31.823 0.390 0.000 0.658 315 V HN 0.478 nan 8.190 nan 0.000 0.452 316 A N -0.616 122.327 122.820 0.205 0.000 1.902 316 A HA -0.234 4.064 4.320 -0.037 0.000 0.217 316 A C 2.098 179.773 177.584 0.153 0.000 1.181 316 A CA 1.989 53.955 52.037 -0.118 0.000 0.623 316 A CB -0.734 17.751 19.000 -0.859 0.000 0.818 316 A HN 0.561 nan 8.150 nan 0.000 0.443 317 F N -0.344 119.663 119.950 0.095 0.000 2.069 317 F HA -0.216 4.288 4.527 -0.038 0.000 0.298 317 F C 1.920 177.820 175.800 0.167 0.000 1.113 317 F CA 2.064 60.152 58.000 0.148 0.000 1.214 317 F CB -0.695 38.463 39.000 0.262 0.000 0.978 317 F HN 0.256 nan 8.300 nan 0.000 0.474 318 F N 0.405 120.353 119.950 -0.003 0.000 2.120 318 F HA -0.232 4.272 4.527 -0.037 0.000 0.300 318 F C 2.111 177.791 175.800 -0.200 0.000 1.095 318 F CA 1.917 59.828 58.000 -0.148 0.000 1.249 318 F CB -0.637 38.403 39.000 0.066 0.000 0.995 318 F HN 0.153 nan 8.300 nan 0.000 0.480 319 L N -0.711 120.468 121.223 -0.075 0.000 2.072 319 L HA -0.093 4.225 4.340 -0.037 0.000 0.205 319 L C 1.978 178.688 176.870 -0.267 0.000 1.079 319 L CA 1.492 56.085 54.840 -0.411 0.000 0.752 319 L CB -0.623 40.835 42.059 -1.002 0.000 0.906 319 L HN 0.025 nan 8.230 nan 0.000 0.436 320 V N -0.674 119.167 119.914 -0.122 0.000 2.331 320 V HA -0.118 3.980 4.120 -0.037 0.000 0.242 320 V C 2.114 178.280 176.094 0.120 0.000 1.034 320 V CA 1.618 63.943 62.300 0.042 0.000 1.027 320 V CB -0.522 31.408 31.823 0.179 0.000 0.667 320 V HN 0.335 nan 8.190 nan 0.000 0.457 321 K N -0.641 119.642 120.400 -0.195 0.000 2.417 321 K HA 0.210 4.508 4.320 -0.037 0.000 0.196 321 K C 1.123 177.516 176.600 -0.346 0.000 1.023 321 K CA 0.190 56.324 56.287 -0.256 0.000 1.122 321 K CB 0.797 32.998 32.500 -0.497 0.000 0.850 321 K HN 0.304 nan 8.250 nan 0.000 0.521 322 V N -0.331 119.318 119.914 -0.443 0.000 3.103 322 V HA 0.017 4.115 4.120 -0.037 0.000 0.229 322 V C 1.265 177.114 176.094 -0.408 0.000 1.304 322 V CA 0.199 62.207 62.300 -0.488 0.000 1.298 322 V CB 0.338 31.610 31.823 -0.918 0.000 1.093 322 V HN 0.147 nan 8.190 nan 0.000 0.489 323 L N -0.171 120.797 121.223 -0.425 0.000 2.592 323 L HA 0.269 4.587 4.340 -0.037 0.000 0.227 323 L C 0.880 177.817 176.870 0.111 0.000 1.127 323 L CA 0.085 54.788 54.840 -0.229 0.000 0.884 323 L CB 0.006 41.948 42.059 -0.194 0.000 1.065 323 L HN 0.367 nan 8.230 nan 0.000 0.457 324 F N 1.154 121.066 119.950 -0.063 0.000 2.943 324 F HA -0.228 4.277 4.527 -0.037 0.000 0.258 324 F C -0.534 175.321 175.800 0.092 0.000 0.995 324 F CA -0.104 57.962 58.000 0.110 0.000 0.896 324 F CB -1.217 37.878 39.000 0.158 0.000 0.821 324 F HN -0.218 nan 8.300 nan 0.000 0.828 325 V N 2.189 122.027 119.914 -0.128 0.000 2.459 325 V HA 0.236 4.334 4.120 -0.037 0.000 0.295 325 V C 0.399 175.943 176.094 -0.917 0.000 1.029 325 V CA -1.013 60.937 62.300 -0.584 0.000 0.874 325 V CB 1.708 33.180 31.823 -0.585 0.000 0.985 325 V HN 0.284 nan 8.190 nan 0.000 0.438 326 D N 4.658 124.150 120.400 -1.513 0.000 2.586 326 D HA -0.120 4.498 4.640 -0.037 0.000 0.234 326 D C 1.386 176.834 176.300 -1.420 0.000 1.132 326 D CA 0.012 52.680 54.000 -2.220 0.000 0.860 326 D CB 0.557 40.208 40.800 -1.915 0.000 1.159 326 D HN 0.680 nan 8.370 nan 0.000 0.490 327 W N 4.823 125.406 121.300 -1.195 0.000 2.364 327 W HA -0.193 4.444 4.660 -0.038 0.000 0.281 327 W C 1.261 177.369 176.519 -0.686 0.000 1.219 327 W CA 0.079 57.016 57.345 -0.681 0.000 1.220 327 W CB -0.735 28.569 29.460 -0.260 0.000 1.127 327 W HN 0.397 nan 8.180 nan 0.000 0.556 328 R N -0.419 119.414 120.500 -1.112 0.000 2.120 328 R HA -0.155 4.163 4.340 -0.037 0.000 0.234 328 R C 2.013 178.080 176.300 -0.388 0.000 1.123 328 R CA 2.163 57.802 56.100 -0.768 0.000 0.975 328 R CB -0.758 29.048 30.300 -0.823 0.000 0.866 328 R HN 0.121 nan 8.270 nan 0.000 0.446 329 W N 0.185 121.035 121.300 -0.750 0.000 2.355 329 W HA 0.016 4.654 4.660 -0.037 0.000 0.309 329 W C 2.454 178.700 176.519 -0.453 0.000 1.206 329 W CA 1.379 58.335 57.345 -0.648 0.000 1.284 329 W CB -1.186 27.687 29.460 -0.978 0.000 1.145 329 W HN 0.167 nan 8.180 nan 0.000 0.502 330 G N -0.409 108.099 108.800 -0.487 0.000 2.402 330 G HA2 -0.281 3.656 3.960 -0.037 0.000 0.216 330 G HA3 -0.281 3.656 3.960 -0.037 0.000 0.216 330 G C 1.423 175.769 174.900 -0.923 0.000 1.162 330 G CA 1.106 45.784 45.100 -0.704 0.000 0.777 330 G HN 0.359 nan 8.290 nan 0.000 0.539 331 E N 0.200 119.583 120.200 -1.361 0.000 2.049 331 E HA -0.214 4.114 4.350 -0.037 0.000 0.198 331 E C 2.510 179.082 176.600 -0.047 0.000 1.007 331 E CA 0.921 56.841 56.400 -0.801 0.000 0.809 331 E CB -0.216 29.318 29.700 -0.277 0.000 0.749 331 E HN 0.330 nan 8.360 nan 0.000 0.450 332 R N -0.580 119.878 120.500 -0.069 0.000 2.081 332 R HA -0.180 4.138 4.340 -0.037 0.000 0.235 332 R C 2.403 178.684 176.300 -0.032 0.000 1.131 332 R CA 1.560 57.561 56.100 -0.164 0.000 0.960 332 R CB -0.519 29.530 30.300 -0.418 0.000 0.856 332 R HN 0.328 nan 8.270 nan 0.000 0.436 333 Y N 0.417 120.767 120.300 0.084 0.000 2.128 333 Y HA -0.261 4.267 4.550 -0.036 0.000 0.284 333 Y C 1.937 178.051 175.900 0.358 0.000 1.154 333 Y CA 1.584 59.837 58.100 0.255 0.000 1.149 333 Y CB -0.592 38.186 38.460 0.531 0.000 0.976 333 Y HN -0.035 nan 8.280 nan 0.000 0.505 334 F N 0.032 120.101 119.950 0.198 0.000 2.161 334 F HA -0.181 4.325 4.527 -0.035 0.000 0.300 334 F C 2.609 178.396 175.800 -0.022 0.000 1.089 334 F CA 1.120 59.226 58.000 0.177 0.000 1.282 334 F CB -1.363 37.980 39.000 0.571 0.000 1.010 334 F HN 0.153 nan 8.300 nan 0.000 0.485 335 A N -1.615 121.237 122.820 0.053 0.000 2.070 335 A HA -0.153 4.144 4.320 -0.037 0.000 0.220 335 A C 2.229 179.561 177.584 -0.420 0.000 1.159 335 A CA 2.011 53.705 52.037 -0.571 0.000 0.656 335 A CB -1.050 17.511 19.000 -0.731 0.000 0.800 335 A HN 0.329 nan 8.150 nan 0.000 0.453 336 T N -1.250 113.139 114.554 -0.275 0.000 3.067 336 T HA 0.043 4.370 4.350 -0.037 0.000 0.257 336 T C 1.727 176.288 174.700 -0.232 0.000 1.105 336 T CA 1.058 62.998 62.100 -0.266 0.000 1.104 336 T CB 0.012 68.708 68.868 -0.287 0.000 0.925 336 T HN 0.338 nan 8.240 nan 0.000 0.498 337 K N -0.043 120.225 120.400 -0.221 0.000 2.403 337 K HA 0.282 4.580 4.320 -0.037 0.000 0.199 337 K C 0.241 176.865 176.600 0.040 0.000 1.199 337 K CA -0.168 56.062 56.287 -0.095 0.000 0.924 337 K CB -0.224 32.129 32.500 -0.244 0.000 1.137 337 K HN 0.140 nan 8.250 nan 0.000 0.510 338 L N 2.424 123.614 121.223 -0.055 0.000 2.601 338 L HA -0.052 4.266 4.340 -0.037 0.000 0.277 338 L C 1.657 178.559 176.870 0.053 0.000 1.219 338 L CA 0.495 55.316 54.840 -0.032 0.000 0.915 338 L CB 0.202 42.275 42.059 0.024 0.000 1.160 338 L HN -0.117 nan 8.230 nan 0.000 0.494 339 V N 3.291 123.189 119.914 -0.027 0.000 2.871 339 V HA -0.100 3.997 4.120 -0.037 0.000 0.256 339 V C 1.262 177.256 176.094 -0.165 0.000 1.082 339 V CA 1.614 63.860 62.300 -0.091 0.000 1.105 339 V CB -0.267 31.347 31.823 -0.349 0.000 0.713 339 V HN 1.030 nan 8.190 nan 0.000 0.473 340 D N -1.865 118.445 120.400 -0.150 0.000 2.424 340 D HA -0.001 4.617 4.640 -0.037 0.000 0.220 340 D C 0.610 176.860 176.300 -0.082 0.000 1.150 340 D CA -0.749 53.146 54.000 -0.174 0.000 0.831 340 D CB -1.022 39.674 40.800 -0.173 0.000 0.981 340 D HN 0.551 nan 8.370 nan 0.000 0.500 341 Y N 1.794 122.042 120.300 -0.086 0.000 2.916 341 Y HA -0.010 4.517 4.550 -0.039 0.000 0.344 341 Y C -0.294 175.545 175.900 -0.101 0.000 1.282 341 Y CA 0.520 58.597 58.100 -0.038 0.000 1.604 341 Y CB 0.372 38.849 38.460 0.029 0.000 1.207 341 Y HN -0.027 nan 8.280 nan 0.000 0.561 342 D N 8.916 128.875 120.400 -0.735 0.000 2.542 342 D HA 0.214 4.832 4.640 -0.037 0.000 0.252 342 D C -2.131 173.728 176.300 -0.736 0.000 1.222 342 D CA -1.993 51.589 54.000 -0.697 0.000 0.895 342 D CB 2.192 42.796 40.800 -0.327 0.000 1.207 342 D HN 0.302 nan 8.370 nan 0.000 0.558 343 P HA -0.218 nan 4.420 nan 0.000 0.216 343 P C 1.039 178.468 177.300 0.214 0.000 1.167 343 P CA 1.971 64.928 63.100 -0.238 0.000 0.914 343 P CB 0.344 31.886 31.700 -0.264 0.000 0.793 344 A N -1.418 121.519 122.820 0.195 0.000 1.929 344 A HA -0.118 4.180 4.320 -0.037 0.000 0.216 344 A C 2.233 179.816 177.584 -0.002 0.000 1.176 344 A CA 1.304 53.449 52.037 0.180 0.000 0.628 344 A CB -1.463 17.637 19.000 0.166 0.000 0.816 344 A HN 0.113 nan 8.150 nan 0.000 0.444 345 I N -0.245 120.307 120.570 -0.029 0.000 2.353 345 I HA -0.197 3.950 4.170 -0.037 0.000 0.248 345 I C 2.390 178.401 176.117 -0.176 0.000 1.119 345 I CA 1.522 62.772 61.300 -0.083 0.000 1.417 345 I CB -0.352 37.640 38.000 -0.015 0.000 1.078 345 I HN 0.410 nan 8.210 nan 0.000 0.421 346 N N 1.342 120.039 118.700 -0.006 0.000 2.142 346 N HA -0.222 4.495 4.740 -0.037 0.000 0.186 346 N C 1.704 177.363 175.510 0.250 0.000 1.023 346 N CA 1.416 54.591 53.050 0.209 0.000 0.852 346 N CB -0.239 38.545 38.487 0.495 0.000 0.998 346 N HN 0.191 nan 8.380 nan 0.000 0.424 347 N N 0.053 118.865 118.700 0.187 0.000 2.084 347 N HA -0.110 4.608 4.740 -0.037 0.000 0.190 347 N C 1.773 177.194 175.510 -0.148 0.000 1.030 347 N CA 1.582 54.713 53.050 0.135 0.000 0.849 347 N CB -0.715 37.814 38.487 0.069 0.000 1.012 347 N HN 0.380 nan 8.380 nan 0.000 0.423 348 G N 1.294 109.847 108.800 -0.411 0.000 2.476 348 G HA2 -0.265 3.672 3.960 -0.037 0.000 0.218 348 G HA3 -0.265 3.672 3.960 -0.037 0.000 0.218 348 G C 1.610 176.002 174.900 -0.847 0.000 1.164 348 G CA 0.610 45.245 45.100 -0.775 0.000 0.768 348 G HN 0.398 nan 8.290 nan 0.000 0.560 349 N N -0.126 118.036 118.700 -0.898 0.000 2.120 349 N HA -0.105 4.612 4.740 -0.037 0.000 0.188 349 N C 2.009 177.370 175.510 -0.247 0.000 1.024 349 N CA 1.065 53.785 53.050 -0.548 0.000 0.852 349 N CB -0.234 37.947 38.487 -0.511 0.000 1.003 349 N HN 0.549 nan 8.380 nan 0.000 0.424 350 W N 2.226 123.408 121.300 -0.196 0.000 2.355 350 W HA -0.075 4.562 4.660 -0.038 0.000 0.309 350 W C 2.655 178.989 176.519 -0.309 0.000 1.206 350 W CA 0.639 57.894 57.345 -0.150 0.000 1.284 350 W CB -0.308 29.137 29.460 -0.025 0.000 1.145 350 W HN 0.117 nan 8.180 nan 0.000 0.502 351 Q N -1.431 118.194 119.800 -0.292 0.000 2.124 351 Q HA -0.264 4.053 4.340 -0.037 0.000 0.202 351 Q C 1.937 177.828 176.000 -0.183 0.000 0.977 351 Q CA 1.833 57.321 55.803 -0.526 0.000 0.850 351 Q CB -0.971 27.453 28.738 -0.522 0.000 0.901 351 Q HN 0.475 nan 8.270 nan 0.000 0.429 352 W N 1.346 122.516 121.300 -0.217 0.000 2.333 352 W HA -0.220 4.418 4.660 -0.036 0.000 0.316 352 W C 1.934 178.373 176.519 -0.133 0.000 1.215 352 W CA 1.061 58.337 57.345 -0.115 0.000 1.278 352 W CB -0.132 29.301 29.460 -0.044 0.000 1.154 352 W HN 0.032 nan 8.180 nan 0.000 0.486 353 I N 0.645 121.346 120.570 0.218 0.000 2.315 353 I HA -0.196 3.951 4.170 -0.037 0.000 0.248 353 I C 2.251 178.344 176.117 -0.040 0.000 1.117 353 I CA 1.820 63.198 61.300 0.130 0.000 1.404 353 I CB -1.638 36.429 38.000 0.111 0.000 1.071 353 I HN 0.108 nan 8.210 nan 0.000 0.419 354 A N 0.213 123.008 122.820 -0.041 0.000 2.238 354 A HA 0.049 4.346 4.320 -0.037 0.000 0.208 354 A C 1.183 178.692 177.584 -0.125 0.000 1.177 354 A CA 0.741 52.782 52.037 0.006 0.000 0.804 354 A CB -0.604 18.467 19.000 0.119 0.000 0.823 354 A HN 0.560 nan 8.150 nan 0.000 0.482 355 S N -1.226 114.302 115.700 -0.287 0.000 3.559 355 S HA -0.219 4.229 4.470 -0.037 0.000 0.369 355 S C 0.615 175.077 174.600 -0.230 0.000 0.987 355 S CA 1.257 59.245 58.200 -0.353 0.000 1.187 355 S CB -2.871 60.040 63.200 -0.481 0.000 0.914 355 S HN 1.578 nan 8.310 nan 0.000 0.480 356 T N -3.816 110.644 114.554 -0.157 0.000 3.145 356 T HA 0.601 4.928 4.350 -0.037 0.000 0.281 356 T C 0.858 175.612 174.700 0.091 0.000 1.003 356 T CA 0.302 62.385 62.100 -0.028 0.000 0.901 356 T CB 0.777 69.683 68.868 0.065 0.000 1.112 356 T HN 0.980 nan 8.240 nan 0.000 0.535 357 G N 0.752 109.541 108.800 -0.018 0.000 3.234 357 G HA2 0.488 4.426 3.960 -0.037 0.000 0.159 357 G HA3 0.488 4.426 3.960 -0.037 0.000 0.159 357 G C 0.695 175.562 174.900 -0.054 0.000 1.175 357 G CA -0.004 45.141 45.100 0.075 0.000 0.900 357 G HN -0.001 nan 8.290 nan 0.000 0.621 358 V N 0.794 120.684 119.914 -0.041 0.000 2.469 358 V HA -0.061 4.037 4.120 -0.037 0.000 0.251 358 V C 0.926 176.848 176.094 -0.286 0.000 1.064 358 V CA 1.949 64.228 62.300 -0.036 0.000 1.066 358 V CB -0.364 31.724 31.823 0.441 0.000 0.667 358 V HN 0.545 nan 8.190 nan 0.000 0.461 359 D N -1.578 118.575 120.400 -0.411 0.000 2.316 359 D HA 0.103 4.721 4.640 -0.037 0.000 0.245 359 D C 0.400 176.411 176.300 -0.482 0.000 1.171 359 D CA -0.108 53.554 54.000 -0.563 0.000 0.856 359 D CB 0.770 40.705 40.800 -1.442 0.000 1.090 359 D HN 0.305 nan 8.370 nan 0.000 0.476 360 Y N 2.479 122.760 120.300 -0.032 0.000 2.519 360 Y HA 0.058 4.586 4.550 -0.037 0.000 0.287 360 Y C 1.340 177.237 175.900 -0.005 0.000 1.128 360 Y CA 0.078 58.198 58.100 0.034 0.000 1.282 360 Y CB -0.382 38.141 38.460 0.104 0.000 1.027 360 Y HN 0.448 nan 8.280 nan 0.000 0.551 361 M N -1.426 118.195 119.600 0.035 0.000 2.247 361 M HA 0.230 4.688 4.480 -0.037 0.000 0.326 361 M C -0.812 175.439 176.300 -0.081 0.000 1.134 361 M CA -0.383 54.923 55.300 0.010 0.000 1.136 361 M CB 0.540 33.130 32.600 -0.016 0.000 1.454 361 M HN 0.082 nan 8.290 nan 0.000 0.467 362 F N 2.929 122.785 119.950 -0.158 0.000 2.451 362 F HA 0.420 4.925 4.527 -0.037 0.000 0.356 362 F C 0.270 175.932 175.800 -0.231 0.000 1.178 362 F CA -0.449 57.411 58.000 -0.234 0.000 1.210 362 F CB 0.020 38.886 39.000 -0.223 0.000 1.504 362 F HN 0.701 nan 8.300 nan 0.000 0.598 363 R N 4.009 124.231 120.500 -0.463 0.000 2.438 363 R HA 0.548 4.866 4.340 -0.037 0.000 0.287 363 R C -1.433 174.544 176.300 -0.538 0.000 1.077 363 R CA -0.218 55.595 56.100 -0.477 0.000 1.034 363 R CB 1.139 31.091 30.300 -0.580 0.000 0.993 363 R HN 0.489 nan 8.270 nan 0.000 0.459 364 V N 5.592 125.192 119.914 -0.524 0.000 2.925 364 V HA 0.607 4.704 4.120 -0.037 0.000 0.311 364 V C -1.669 173.898 176.094 -0.878 0.000 1.104 364 V CA -0.707 61.339 62.300 -0.423 0.000 0.954 364 V CB 1.730 33.669 31.823 0.193 0.000 1.022 364 V HN 0.694 nan 8.190 nan 0.000 0.427 365 F N 3.802 123.186 119.950 -0.942 0.000 2.546 365 F HA 0.542 5.047 4.527 -0.037 0.000 0.320 365 F C 0.280 175.744 175.800 -0.560 0.000 1.076 365 F CA -0.853 56.723 58.000 -0.706 0.000 0.928 365 F CB 1.727 40.197 39.000 -0.883 0.000 1.189 365 F HN 0.486 nan 8.300 nan 0.000 0.465 366 N N 3.724 122.275 118.700 -0.247 0.000 2.437 366 N HA 0.246 4.963 4.740 -0.037 0.000 0.243 366 N C -2.104 173.100 175.510 -0.510 0.000 1.041 366 N CA -2.055 50.605 53.050 -0.650 0.000 0.940 366 N CB 1.419 39.812 38.487 -0.158 0.000 1.133 366 N HN 0.173 nan 8.380 nan 0.000 0.506 367 P HA -0.141 nan 4.420 nan 0.000 0.217 367 P C 0.672 177.724 177.300 -0.414 0.000 1.162 367 P CA 1.833 64.624 63.100 -0.516 0.000 0.901 367 P CB 0.008 31.332 31.700 -0.626 0.000 0.793 368 W N -0.184 121.102 121.300 -0.024 0.000 2.409 368 W HA 0.013 4.650 4.660 -0.037 0.000 0.299 368 W C 2.479 179.022 176.519 0.040 0.000 1.203 368 W CA 0.765 58.172 57.345 0.103 0.000 1.298 368 W CB -0.865 28.705 29.460 0.183 0.000 1.127 368 W HN -0.110 nan 8.180 nan 0.000 0.528 369 K N 0.224 120.724 120.400 0.166 0.000 2.026 369 K HA -0.242 4.056 4.320 -0.037 0.000 0.208 369 K C 2.079 178.656 176.600 -0.039 0.000 1.048 369 K CA 1.752 58.079 56.287 0.066 0.000 0.929 369 K CB -0.298 32.238 32.500 0.060 0.000 0.713 369 K HN 0.009 nan 8.250 nan 0.000 0.439 370 Q N 1.071 120.836 119.800 -0.057 0.000 2.020 370 Q HA -0.229 4.088 4.340 -0.037 0.000 0.202 370 Q C 2.049 178.035 176.000 -0.024 0.000 0.982 370 Q CA 1.856 57.622 55.803 -0.061 0.000 0.838 370 Q CB -0.117 28.574 28.738 -0.079 0.000 0.899 370 Q HN 0.271 nan 8.270 nan 0.000 0.423 371 Q N -0.051 119.755 119.800 0.009 0.000 2.112 371 Q HA -0.285 4.032 4.340 -0.037 0.000 0.206 371 Q C 1.879 177.928 176.000 0.082 0.000 0.987 371 Q CA 2.047 57.909 55.803 0.098 0.000 0.858 371 Q CB -0.193 28.638 28.738 0.155 0.000 0.905 371 Q HN 0.539 nan 8.270 nan 0.000 0.420 372 E N -0.140 120.015 120.200 -0.076 0.000 2.208 372 E HA -0.171 4.157 4.350 -0.037 0.000 0.193 372 E C 1.874 178.314 176.600 -0.266 0.000 0.988 372 E CA 0.897 57.053 56.400 -0.407 0.000 0.828 372 E CB 0.098 29.566 29.700 -0.388 0.000 0.763 372 E HN 0.253 nan 8.360 nan 0.000 0.478 373 K N -0.583 119.650 120.400 -0.278 0.000 2.098 373 K HA -0.049 4.248 4.320 -0.037 0.000 0.203 373 K C 1.037 177.372 176.600 -0.442 0.000 1.051 373 K CA 0.836 56.864 56.287 -0.432 0.000 0.957 373 K CB 0.062 32.117 32.500 -0.742 0.000 0.738 373 K HN 0.087 nan 8.250 nan 0.000 0.447 374 F N 0.326 120.217 119.950 -0.098 0.000 2.765 374 F HA 0.171 4.676 4.527 -0.037 0.000 0.302 374 F C 0.158 175.992 175.800 0.056 0.000 1.111 374 F CA -0.034 57.838 58.000 -0.213 0.000 1.359 374 F CB 0.551 39.290 39.000 -0.435 0.000 1.097 374 F HN -0.031 nan 8.300 nan 0.000 0.577 375 D N -0.365 120.183 120.400 0.247 0.000 3.060 375 D HA 0.157 4.774 4.640 -0.037 0.000 0.326 375 D C -1.761 174.729 176.300 0.317 0.000 1.253 375 D CA -1.624 52.557 54.000 0.300 0.000 0.737 375 D CB 0.596 41.595 40.800 0.332 0.000 1.260 375 D HN -0.116 nan 8.370 nan 0.000 0.542 376 P HA -0.162 nan 4.420 nan 0.000 0.216 376 P C 0.620 178.108 177.300 0.314 0.000 1.150 376 P CA 1.214 64.431 63.100 0.196 0.000 0.843 376 P CB 0.506 32.267 31.700 0.101 0.000 0.787 377 E N -1.035 119.297 120.200 0.220 0.000 2.479 377 E HA 0.246 4.574 4.350 -0.037 0.000 0.193 377 E C 1.245 177.917 176.600 0.121 0.000 1.049 377 E CA 0.328 56.818 56.400 0.150 0.000 0.870 377 E CB -0.411 29.348 29.700 0.098 0.000 0.944 377 E HN 0.215 nan 8.360 nan 0.000 0.492 378 A N 1.427 124.352 122.820 0.174 0.000 2.816 378 A HA -0.347 3.950 4.320 -0.037 0.000 0.270 378 A C 1.438 179.077 177.584 0.091 0.000 1.413 378 A CA 1.629 53.721 52.037 0.092 0.000 0.866 378 A CB -2.168 16.768 19.000 -0.106 0.000 1.032 378 A HN 0.301 nan 8.150 nan 0.000 0.642 379 K N -1.784 118.698 120.400 0.135 0.000 2.057 379 K HA -0.102 4.196 4.320 -0.037 0.000 0.207 379 K C 1.608 178.302 176.600 0.157 0.000 1.049 379 K CA 1.692 58.046 56.287 0.112 0.000 0.931 379 K CB -0.218 32.355 32.500 0.122 0.000 0.714 379 K HN 0.689 nan 8.250 nan 0.000 0.440 380 F N 2.057 122.076 119.950 0.115 0.000 2.102 380 F HA -0.147 4.357 4.527 -0.039 0.000 0.298 380 F C 1.918 177.845 175.800 0.212 0.000 1.105 380 F CA 1.202 59.317 58.000 0.192 0.000 1.239 380 F CB -0.277 38.838 39.000 0.192 0.000 0.991 380 F HN -0.111 nan 8.300 nan 0.000 0.474 381 I N 0.295 120.917 120.570 0.087 0.000 2.208 381 I HA -0.349 3.799 4.170 -0.037 0.000 0.245 381 I C 2.331 178.383 176.117 -0.109 0.000 1.097 381 I CA 1.662 62.935 61.300 -0.045 0.000 1.363 381 I CB -0.545 37.468 38.000 0.021 0.000 1.051 381 I HN 0.114 nan 8.210 nan 0.000 0.413 382 K N 0.204 120.551 120.400 -0.088 0.000 2.211 382 K HA -0.219 4.079 4.320 -0.037 0.000 0.203 382 K C 1.972 178.458 176.600 -0.190 0.000 1.050 382 K CA 1.115 57.329 56.287 -0.121 0.000 0.945 382 K CB -0.048 32.400 32.500 -0.088 0.000 0.732 382 K HN 0.116 nan 8.250 nan 0.000 0.451 383 E N -0.723 119.321 120.200 -0.260 0.000 2.285 383 E HA -0.129 4.199 4.350 -0.037 0.000 0.194 383 E C 0.742 176.853 176.600 -0.814 0.000 0.997 383 E CA 1.103 57.191 56.400 -0.520 0.000 0.845 383 E CB 0.120 29.487 29.700 -0.555 0.000 0.782 383 E HN 0.329 nan 8.360 nan 0.000 0.491 384 W N -1.241 119.884 121.300 -0.292 0.000 2.873 384 W HA 0.312 4.948 4.660 -0.041 0.000 0.282 384 W C -0.194 176.218 176.519 -0.177 0.000 1.118 384 W CA -0.281 56.908 57.345 -0.259 0.000 1.480 384 W CB 0.814 30.031 29.460 -0.406 0.000 0.954 384 W HN -0.301 nan 8.180 nan 0.000 0.591 385 V N 2.329 122.236 119.914 -0.013 0.000 2.288 385 V HA 0.099 4.197 4.120 -0.037 0.000 0.266 385 V C 1.128 177.186 176.094 -0.061 0.000 1.048 385 V CA -0.270 62.017 62.300 -0.022 0.000 0.842 385 V CB 0.665 32.437 31.823 -0.084 0.000 1.064 385 V HN -0.061 nan 8.190 nan 0.000 0.472 386 E N 4.200 124.385 120.200 -0.024 0.000 2.055 386 E HA -0.281 4.046 4.350 -0.037 0.000 0.209 386 E C 2.163 178.738 176.600 -0.041 0.000 1.036 386 E CA 2.386 58.765 56.400 -0.034 0.000 0.849 386 E CB 0.041 29.741 29.700 -0.001 0.000 0.767 386 E HN 0.825 nan 8.360 nan 0.000 0.461 387 E N 0.333 120.524 120.200 -0.015 0.000 2.130 387 E HA -0.216 4.112 4.350 -0.037 0.000 0.196 387 E C 2.026 178.576 176.600 -0.083 0.000 0.998 387 E CA 1.296 57.687 56.400 -0.015 0.000 0.806 387 E CB -0.589 29.151 29.700 0.067 0.000 0.738 387 E HN 0.415 nan 8.360 nan 0.000 0.459 388 L N 0.871 121.992 121.223 -0.169 0.000 2.612 388 L HA 0.119 4.437 4.340 -0.037 0.000 0.230 388 L C 2.157 178.945 176.870 -0.136 0.000 1.140 388 L CA -0.049 54.672 54.840 -0.199 0.000 0.896 388 L CB -0.253 41.613 42.059 -0.321 0.000 1.065 388 L HN -0.001 nan 8.230 nan 0.000 0.447 389 K N 1.554 121.889 120.400 -0.108 0.000 2.173 389 K HA -0.219 4.078 4.320 -0.037 0.000 0.207 389 K C 0.770 177.323 176.600 -0.079 0.000 1.046 389 K CA 1.947 58.177 56.287 -0.095 0.000 0.929 389 K CB -0.067 32.383 32.500 -0.083 0.000 0.720 389 K HN 0.340 nan 8.250 nan 0.000 0.453 390 D N -1.280 119.078 120.400 -0.069 0.000 2.474 390 D HA 0.099 4.717 4.640 -0.037 0.000 0.213 390 D C -0.677 175.589 176.300 -0.056 0.000 1.120 390 D CA -0.148 53.819 54.000 -0.056 0.000 0.836 390 D CB 0.666 41.440 40.800 -0.043 0.000 1.019 390 D HN -0.131 nan 8.370 nan 0.000 0.507 391 V N 3.784 123.655 119.914 -0.071 0.000 2.585 391 V HA 0.146 4.243 4.120 -0.037 0.000 0.296 391 V C -1.850 174.199 176.094 -0.075 0.000 1.035 391 V CA -1.209 61.049 62.300 -0.071 0.000 1.084 391 V CB 0.390 32.158 31.823 -0.090 0.000 0.953 391 V HN 0.062 nan 8.190 nan 0.000 0.483 392 P HA 0.137 nan 4.420 nan 0.000 0.271 392 P C -1.972 175.282 177.300 -0.077 0.000 1.216 392 P CA -1.462 61.606 63.100 -0.053 0.000 0.776 392 P CB 0.583 32.263 31.700 -0.033 0.000 0.881 393 P HA -0.283 nan 4.420 nan 0.000 0.217 393 P C 1.775 178.994 177.300 -0.135 0.000 1.162 393 P CA 1.810 64.817 63.100 -0.156 0.000 0.901 393 P CB -0.358 31.322 31.700 -0.033 0.000 0.793 394 S N -0.563 115.141 115.700 0.007 0.000 2.381 394 S HA -0.201 4.247 4.470 -0.037 0.000 0.230 394 S C 2.044 176.650 174.600 0.010 0.000 1.052 394 S CA 1.643 59.879 58.200 0.059 0.000 1.068 394 S CB -0.939 62.281 63.200 0.033 0.000 0.918 394 S HN 0.054 nan 8.310 nan 0.000 0.448 395 I N 0.852 121.395 120.570 -0.045 0.000 2.193 395 I HA -0.129 4.019 4.170 -0.037 0.000 0.240 395 I C 2.257 178.326 176.117 -0.081 0.000 1.084 395 I CA 1.189 62.447 61.300 -0.071 0.000 1.365 395 I CB -0.451 37.509 38.000 -0.067 0.000 1.064 395 I HN 0.315 nan 8.210 nan 0.000 0.410 396 I N 0.548 121.049 120.570 -0.115 0.000 2.185 396 I HA -0.361 3.787 4.170 -0.037 0.000 0.246 396 I C 2.305 178.433 176.117 0.019 0.000 1.088 396 I CA 1.468 62.700 61.300 -0.114 0.000 1.347 396 I CB -0.727 37.128 38.000 -0.242 0.000 1.041 396 I HN 0.361 nan 8.210 nan 0.000 0.415 397 H N -0.083 119.060 119.070 0.122 0.000 2.563 397 H HA 0.079 4.613 4.556 -0.038 0.000 0.272 397 H C 1.342 176.754 175.328 0.140 0.000 1.005 397 H CA 0.637 56.815 56.048 0.216 0.000 1.171 397 H CB 0.116 29.973 29.762 0.158 0.000 1.351 397 H HN 0.278 nan 8.280 nan 0.000 0.602 398 S N -0.435 115.242 115.700 -0.038 0.000 2.993 398 S HA 0.126 4.573 4.470 -0.037 0.000 0.257 398 S C 1.463 175.601 174.600 -0.771 0.000 0.997 398 S CA -0.375 57.453 58.200 -0.620 0.000 1.191 398 S CB 0.460 63.384 63.200 -0.460 0.000 1.143 398 S HN 0.221 nan 8.310 nan 0.000 0.655 399 I N 2.449 122.854 120.570 -0.274 0.000 2.874 399 I HA -0.276 3.872 4.170 -0.037 0.000 0.271 399 I C 1.728 177.773 176.117 -0.120 0.000 1.263 399 I CA 1.389 62.629 61.300 -0.100 0.000 1.443 399 I CB 0.015 38.105 38.000 0.150 0.000 1.100 399 I HN 0.586 nan 8.210 nan 0.000 0.480 400 Y N -0.935 119.201 120.300 -0.274 0.000 2.519 400 Y HA 0.092 4.619 4.550 -0.038 0.000 0.287 400 Y C 2.019 177.820 175.900 -0.165 0.000 1.128 400 Y CA 0.242 58.175 58.100 -0.279 0.000 1.282 400 Y CB -0.820 37.256 38.460 -0.641 0.000 1.027 400 Y HN -0.030 nan 8.280 nan 0.000 0.551 401 K N 0.102 120.228 120.400 -0.457 0.000 2.166 401 K HA 0.029 4.327 4.320 -0.037 0.000 0.201 401 K C 1.433 177.963 176.600 -0.117 0.000 1.052 401 K CA 1.085 57.231 56.287 -0.235 0.000 0.969 401 K CB 0.017 32.302 32.500 -0.358 0.000 0.761 401 K HN 0.339 nan 8.250 nan 0.000 0.459 402 T N 0.149 114.627 114.554 -0.127 0.000 3.070 402 T HA 0.232 4.560 4.350 -0.037 0.000 0.295 402 T C -1.051 173.652 174.700 0.005 0.000 1.221 402 T CA -0.240 61.830 62.100 -0.050 0.000 0.926 402 T CB 0.602 69.438 68.868 -0.053 0.000 2.158 402 T HN -0.026 nan 8.240 nan 0.000 0.573 403 K N 1.515 121.934 120.400 0.032 0.000 2.599 403 K HA 0.281 4.579 4.320 -0.037 0.000 0.300 403 K C -0.890 175.755 176.600 0.076 0.000 1.437 403 K CA -0.295 56.033 56.287 0.069 0.000 0.989 403 K CB -0.383 32.149 32.500 0.053 0.000 1.423 403 K HN 0.564 nan 8.250 nan 0.000 0.507 404 V N 1.215 121.192 119.914 0.105 0.000 2.963 404 V HA 0.679 4.777 4.120 -0.037 0.000 0.306 404 V C -1.871 174.288 176.094 0.108 0.000 1.077 404 V CA -1.092 61.260 62.300 0.087 0.000 1.124 404 V CB 0.072 31.937 31.823 0.070 0.000 0.987 404 V HN 0.656 nan 8.190 nan 0.000 0.487 405 P HA 0.246 nan 4.420 nan 0.000 0.268 405 P C 0.897 178.255 177.300 0.098 0.000 1.204 405 P CA 1.290 64.434 63.100 0.072 0.000 0.768 405 P CB 0.962 32.689 31.700 0.046 0.000 0.842 406 G N 1.938 110.796 108.800 0.096 0.000 2.184 406 G HA2 -0.299 3.638 3.960 -0.037 0.000 0.264 406 G HA3 -0.299 3.638 3.960 -0.037 0.000 0.264 406 G C -0.306 174.700 174.900 0.176 0.000 0.975 406 G CA 0.254 45.420 45.100 0.109 0.000 0.642 406 G HN 0.636 nan 8.290 nan 0.000 0.536 407 Y N 3.367 123.693 120.300 0.043 0.000 2.356 407 Y HA 0.565 5.093 4.550 -0.037 0.000 0.334 407 Y C -1.992 173.952 175.900 0.073 0.000 0.958 407 Y CA -2.843 55.291 58.100 0.056 0.000 1.196 407 Y CB 1.785 40.276 38.460 0.052 0.000 1.137 407 Y HN 0.088 nan 8.280 nan 0.000 0.485 408 P HA 0.009 nan 4.420 nan 0.000 0.267 408 P C -0.522 176.586 177.300 -0.319 0.000 1.200 408 P CA 0.205 63.162 63.100 -0.238 0.000 0.772 408 P CB 0.960 32.556 31.700 -0.173 0.000 0.855 409 S N 2.845 118.497 115.700 -0.081 0.000 2.617 409 S HA 0.384 4.831 4.470 -0.037 0.000 0.269 409 S C -2.260 172.370 174.600 0.051 0.000 1.292 409 S CA -1.555 56.650 58.200 0.007 0.000 1.010 409 S CB -0.581 62.657 63.200 0.064 0.000 0.944 409 S HN 0.387 nan 8.310 nan 0.000 0.536 410 P HA -0.049 nan 4.420 nan 0.000 0.257 410 P C 0.254 177.714 177.300 0.267 0.000 1.144 410 P CA 0.466 63.691 63.100 0.208 0.000 0.761 410 P CB 0.075 31.883 31.700 0.180 0.000 0.734 411 I N 2.494 123.272 120.570 0.347 0.000 3.444 411 I HA -0.053 4.094 4.170 -0.037 0.000 0.287 411 I C 0.881 177.119 176.117 0.200 0.000 1.302 411 I CA 0.641 62.102 61.300 0.268 0.000 1.368 411 I CB -0.054 38.111 38.000 0.275 0.000 1.048 411 I HN 0.247 nan 8.210 nan 0.000 0.487 412 V N -3.568 116.515 119.914 0.282 0.000 3.175 412 V HA 0.186 4.283 4.120 -0.037 0.000 0.264 412 V C -1.013 175.286 176.094 0.341 0.000 1.816 412 V CA -1.243 61.169 62.300 0.187 0.000 0.989 412 V CB 1.540 33.344 31.823 -0.031 0.000 1.332 412 V HN 0.184 nan 8.190 nan 0.000 0.466 413 N N 2.169 121.005 118.700 0.226 0.000 2.439 413 N HA 0.179 4.897 4.740 -0.037 0.000 0.249 413 N C 1.030 176.664 175.510 0.207 0.000 1.003 413 N CA -0.284 52.917 53.050 0.253 0.000 0.942 413 N CB 0.929 39.462 38.487 0.077 0.000 1.115 413 N HN 1.058 nan 8.380 nan 0.000 0.505 414 W N 5.082 126.572 121.300 0.317 0.000 2.321 414 W HA -0.186 4.453 4.660 -0.037 0.000 0.306 414 W C 1.000 177.605 176.519 0.144 0.000 1.217 414 W CA 0.251 57.705 57.345 0.182 0.000 1.257 414 W CB -0.789 28.849 29.460 0.295 0.000 1.145 414 W HN 0.412 nan 8.180 nan 0.000 0.509 415 L N 1.888 122.393 121.223 -1.197 0.000 2.012 415 L HA -0.214 4.104 4.340 -0.037 0.000 0.210 415 L C 2.499 179.110 176.870 -0.431 0.000 1.073 415 L CA 2.567 56.726 54.840 -1.134 0.000 0.748 415 L CB -0.973 40.444 42.059 -1.069 0.000 0.891 415 L HN 0.114 nan 8.230 nan 0.000 0.431 416 E N -0.954 119.086 120.200 -0.267 0.000 2.051 416 E HA -0.212 4.115 4.350 -0.037 0.000 0.192 416 E C 2.165 178.720 176.600 -0.076 0.000 0.991 416 E CA 0.825 57.143 56.400 -0.136 0.000 0.799 416 E CB -0.030 29.616 29.700 -0.090 0.000 0.748 416 E HN 0.394 nan 8.360 nan 0.000 0.449 417 R N 0.655 121.119 120.500 -0.060 0.000 2.082 417 R HA -0.138 4.180 4.340 -0.037 0.000 0.234 417 R C 2.512 178.806 176.300 -0.010 0.000 1.136 417 R CA 1.064 57.151 56.100 -0.021 0.000 0.935 417 R CB -1.282 28.989 30.300 -0.048 0.000 0.842 417 R HN 0.145 nan 8.270 nan 0.000 0.430 418 V N 2.664 122.581 119.914 0.006 0.000 2.380 418 V HA -0.278 3.819 4.120 -0.037 0.000 0.251 418 V C 2.127 178.223 176.094 0.002 0.000 1.063 418 V CA 1.910 64.258 62.300 0.079 0.000 1.055 418 V CB -0.594 31.380 31.823 0.252 0.000 0.657 418 V HN 0.336 nan 8.190 nan 0.000 0.455 419 N N -0.876 117.790 118.700 -0.058 0.000 2.142 419 N HA -0.184 4.534 4.740 -0.037 0.000 0.186 419 N C 1.825 177.259 175.510 -0.127 0.000 1.023 419 N CA 1.858 54.844 53.050 -0.106 0.000 0.852 419 N CB -0.354 38.077 38.487 -0.094 0.000 0.998 419 N HN 0.686 nan 8.380 nan 0.000 0.424 420 Y N 2.111 122.298 120.300 -0.188 0.000 2.145 420 Y HA -0.178 4.349 4.550 -0.038 0.000 0.286 420 Y C 2.332 178.040 175.900 -0.319 0.000 1.145 420 Y CA 1.235 59.197 58.100 -0.229 0.000 1.148 420 Y CB -0.296 38.029 38.460 -0.225 0.000 0.981 420 Y HN -0.236 nan 8.280 nan 0.000 0.507 421 V N 1.164 120.814 119.914 -0.439 0.000 2.332 421 V HA -0.354 3.743 4.120 -0.037 0.000 0.248 421 V C 2.378 178.323 176.094 -0.248 0.000 1.055 421 V CA 2.422 64.398 62.300 -0.539 0.000 1.038 421 V CB -0.773 30.945 31.823 -0.175 0.000 0.651 421 V HN 0.391 nan 8.190 nan 0.000 0.450 422 K N 0.784 120.981 120.400 -0.337 0.000 2.057 422 K HA -0.185 4.113 4.320 -0.037 0.000 0.206 422 K C 2.416 178.768 176.600 -0.414 0.000 1.050 422 K CA 1.700 57.565 56.287 -0.705 0.000 0.935 422 K CB -0.257 31.565 32.500 -1.129 0.000 0.715 422 K HN 0.623 nan 8.250 nan 0.000 0.439 423 S N 0.669 116.144 115.700 -0.375 0.000 2.383 423 S HA -0.149 4.299 4.470 -0.037 0.000 0.229 423 S C 1.762 176.195 174.600 -0.278 0.000 1.030 423 S CA 1.017 59.041 58.200 -0.293 0.000 1.002 423 S CB -0.328 62.707 63.200 -0.274 0.000 0.829 423 S HN 0.303 nan 8.310 nan 0.000 0.467 424 E N 0.507 120.457 120.200 -0.417 0.000 2.153 424 E HA -0.081 4.247 4.350 -0.037 0.000 0.194 424 E C 1.718 178.239 176.600 -0.132 0.000 0.988 424 E CA 1.076 57.264 56.400 -0.353 0.000 0.811 424 E CB -0.339 29.023 29.700 -0.564 0.000 0.746 424 E HN 0.778 nan 8.360 nan 0.000 0.466 425 Y N 1.137 121.336 120.300 -0.169 0.000 2.153 425 Y HA -0.128 4.399 4.550 -0.038 0.000 0.289 425 Y C 2.526 178.457 175.900 0.052 0.000 1.127 425 Y CA 1.302 59.425 58.100 0.038 0.000 1.131 425 Y CB 0.044 38.559 38.460 0.092 0.000 0.995 425 Y HN -0.072 nan 8.280 nan 0.000 0.505 426 K N 0.076 120.543 120.400 0.112 0.000 2.113 426 K HA -0.248 4.050 4.320 -0.037 0.000 0.208 426 K C 1.923 178.521 176.600 -0.003 0.000 1.047 426 K CA 1.360 57.668 56.287 0.035 0.000 0.928 426 K CB -0.319 32.149 32.500 -0.053 0.000 0.716 426 K HN 0.290 nan 8.250 nan 0.000 0.446 427 N N 1.105 119.779 118.700 -0.043 0.000 2.018 427 N HA -0.172 4.546 4.740 -0.037 0.000 0.196 427 N C 1.791 177.265 175.510 -0.061 0.000 1.043 427 N CA 1.625 54.635 53.050 -0.066 0.000 0.856 427 N CB -0.211 38.215 38.487 -0.101 0.000 1.042 427 N HN -0.066 nan 8.380 nan 0.000 0.423 428 V N 2.086 121.959 119.914 -0.067 0.000 2.317 428 V HA -0.246 3.851 4.120 -0.037 0.000 0.251 428 V C 2.427 178.454 176.094 -0.112 0.000 1.065 428 V CA 1.642 63.883 62.300 -0.097 0.000 1.049 428 V CB -0.427 31.326 31.823 -0.115 0.000 0.651 428 V HN 0.312 nan 8.190 nan 0.000 0.450 429 K N 0.955 121.303 120.400 -0.087 0.000 2.031 429 K HA 0.069 4.366 4.320 -0.037 0.000 0.205 429 K C 1.730 178.292 176.600 -0.064 0.000 1.049 429 K CA 1.334 57.564 56.287 -0.094 0.000 0.939 429 K CB -0.933 31.547 32.500 -0.034 0.000 0.717 429 K HN 0.465 nan 8.250 nan 0.000 0.438 430 A N 2.320 125.112 122.820 -0.046 0.000 2.863 430 A HA 0.265 4.563 4.320 -0.037 0.000 0.246 430 A C 0.118 177.675 177.584 -0.046 0.000 1.772 430 A CA 0.115 52.128 52.037 -0.041 0.000 1.456 430 A CB -0.823 18.155 19.000 -0.037 0.000 0.930 430 A HN 0.081 nan 8.150 nan 0.000 0.630 431 V N 0.000 119.883 119.914 -0.052 0.000 2.409 431 V HA 0.000 4.098 4.120 -0.037 0.000 0.244 431 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 431 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556