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 2e58_1_C DATA FIRST_RESID 2 DATA SEQUENCE KREEYLKNYL ESYLRKKEVS LTEEEFNVIL REFLRFAYNP EESGQEIADT DATA SEQUENCE ADGSKTLIHK TYGEPYHSQT AGAIRESLYK FVRPSRILEK AKERKVIRIL DATA SEQUENCE DVGFGLGYNL AVALKHLWEV NPKLRVEIIS FEKELLKEFP ILPEPYREIH DATA SEQUENCE EFLLERVPEY EGERLSLKVL LGDARKRIKE VENFKADAVF HDAFSPYKNP DATA SEQUENCE ELWTLDFLSL IKERIDEKGY WVSYSSSLSV RKSLLTLGFK VGSSREIGRK DATA SEQUENCE RKGTVASLKA PVPPXEENEV RKLVLSPFAV PXRDEKLDKE PLEILIDYLL DATA SEQUENCE KVYKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.633 176.600 0.054 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.520 32.500 0.034 0.000 1.064 3 R N 2.231 122.742 120.500 0.018 0.000 2.094 3 R HA -0.183 4.154 4.340 -0.005 0.000 0.239 3 R C 1.006 177.367 176.300 0.101 0.000 1.137 3 R CA 2.431 58.549 56.100 0.030 0.000 0.943 3 R CB -0.051 30.234 30.300 -0.026 0.000 0.850 3 R HN 0.712 nan 8.270 nan 0.000 0.433 4 E N 0.412 120.650 120.200 0.063 0.000 2.037 4 E HA -0.279 4.068 4.350 -0.005 0.000 0.214 4 E C 1.976 178.645 176.600 0.115 0.000 1.041 4 E CA 2.296 58.737 56.400 0.069 0.000 0.872 4 E CB -0.290 29.437 29.700 0.045 0.000 0.785 4 E HN 0.534 nan 8.360 nan 0.000 0.476 5 E N -0.283 119.984 120.200 0.112 0.000 2.171 5 E HA -0.239 4.108 4.350 -0.005 0.000 0.197 5 E C 1.947 178.638 176.600 0.152 0.000 0.997 5 E CA 1.198 57.669 56.400 0.118 0.000 0.810 5 E CB -0.298 29.460 29.700 0.098 0.000 0.738 5 E HN 0.337 nan 8.360 nan 0.000 0.467 6 Y N 1.288 121.636 120.300 0.080 0.000 2.128 6 Y HA -0.228 4.320 4.550 -0.003 0.000 0.284 6 Y C 1.929 177.940 175.900 0.184 0.000 1.154 6 Y CA 1.556 59.721 58.100 0.108 0.000 1.149 6 Y CB -0.181 38.318 38.460 0.066 0.000 0.976 6 Y HN -0.059 nan 8.280 nan 0.000 0.505 7 L N 0.274 121.635 121.223 0.229 0.000 2.093 7 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 7 L C 2.571 179.630 176.870 0.316 0.000 1.085 7 L CA 1.713 56.721 54.840 0.280 0.000 0.755 7 L CB -0.564 41.616 42.059 0.202 0.000 0.904 7 L HN 0.147 nan 8.230 nan 0.000 0.435 8 K N 0.229 120.757 120.400 0.213 0.000 2.147 8 K HA -0.168 4.150 4.320 -0.005 0.000 0.205 8 K C 1.731 178.437 176.600 0.176 0.000 1.049 8 K CA 1.408 57.814 56.287 0.199 0.000 0.936 8 K CB 0.091 32.689 32.500 0.163 0.000 0.722 8 K HN 0.321 nan 8.250 nan 0.000 0.446 9 N N -0.439 118.321 118.700 0.100 0.000 2.376 9 N HA -0.121 4.616 4.740 -0.005 0.000 0.177 9 N C 1.423 176.944 175.510 0.019 0.000 1.024 9 N CA 0.685 53.760 53.050 0.041 0.000 0.893 9 N CB -0.195 38.284 38.487 -0.013 0.000 0.980 9 N HN 0.278 nan 8.380 nan 0.000 0.439 10 Y N 1.504 121.731 120.300 -0.122 0.000 2.200 10 Y HA -0.112 4.435 4.550 -0.004 0.000 0.290 10 Y C 2.269 178.180 175.900 0.019 0.000 1.137 10 Y CA 0.927 58.970 58.100 -0.095 0.000 1.163 10 Y CB -0.211 38.206 38.460 -0.072 0.000 0.988 10 Y HN -0.069 nan 8.280 nan 0.000 0.518 11 L N 0.815 122.189 121.223 0.252 0.000 1.976 11 L HA -0.216 4.122 4.340 -0.005 0.000 0.209 11 L C 2.086 179.032 176.870 0.126 0.000 1.071 11 L CA 2.225 57.112 54.840 0.078 0.000 0.746 11 L CB -0.885 41.145 42.059 -0.048 0.000 0.890 11 L HN 0.290 nan 8.230 nan 0.000 0.432 12 E N -1.035 119.266 120.200 0.169 0.000 2.118 12 E HA -0.242 4.105 4.350 -0.005 0.000 0.195 12 E C 2.244 178.859 176.600 0.026 0.000 0.992 12 E CA 1.351 57.830 56.400 0.131 0.000 0.804 12 E CB -0.292 29.467 29.700 0.098 0.000 0.741 12 E HN 0.607 nan 8.360 nan 0.000 0.458 13 S N -0.023 115.670 115.700 -0.012 0.000 2.383 13 S HA -0.194 4.273 4.470 -0.005 0.000 0.227 13 S C 1.936 176.503 174.600 -0.056 0.000 1.026 13 S CA 0.876 59.036 58.200 -0.066 0.000 0.981 13 S CB -0.212 62.910 63.200 -0.131 0.000 0.818 13 S HN 0.415 nan 8.310 nan 0.000 0.472 14 Y N 1.709 121.897 120.300 -0.186 0.000 2.286 14 Y HA 0.209 4.756 4.550 -0.004 0.000 0.293 14 Y C 1.860 177.713 175.900 -0.078 0.000 1.124 14 Y CA 1.124 59.130 58.100 -0.157 0.000 1.178 14 Y CB -0.426 37.935 38.460 -0.164 0.000 1.010 14 Y HN 0.234 nan 8.280 nan 0.000 0.536 15 L N -0.008 121.136 121.223 -0.131 0.000 2.046 15 L HA -0.235 4.102 4.340 -0.005 0.000 0.208 15 L C 2.741 179.501 176.870 -0.183 0.000 1.077 15 L CA 1.841 56.577 54.840 -0.174 0.000 0.747 15 L CB -0.584 41.478 42.059 0.005 0.000 0.896 15 L HN 0.149 nan 8.230 nan 0.000 0.432 16 R N 0.737 121.163 120.500 -0.124 0.000 2.091 16 R HA -0.225 4.112 4.340 -0.005 0.000 0.238 16 R C 2.378 178.598 176.300 -0.134 0.000 1.136 16 R CA 1.745 57.779 56.100 -0.109 0.000 0.959 16 R CB -0.123 30.130 30.300 -0.080 0.000 0.856 16 R HN 0.204 nan 8.270 nan 0.000 0.437 17 K N 0.111 120.413 120.400 -0.164 0.000 2.097 17 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 17 K C 1.522 177.996 176.600 -0.210 0.000 1.049 17 K CA 1.465 57.658 56.287 -0.157 0.000 0.933 17 K CB 0.126 32.556 32.500 -0.116 0.000 0.717 17 K HN -0.081 nan 8.250 nan 0.000 0.442 18 K N 0.965 121.148 120.400 -0.361 0.000 2.404 18 K HA 0.047 4.365 4.320 -0.005 0.000 0.194 18 K C -0.537 175.946 176.600 -0.196 0.000 1.023 18 K CA 0.325 56.417 56.287 -0.326 0.000 1.094 18 K CB 0.335 32.499 32.500 -0.560 0.000 0.841 18 K HN 0.170 nan 8.250 nan 0.000 0.523 19 E N -0.280 119.820 120.200 -0.165 0.000 2.360 19 E HA -0.185 4.162 4.350 -0.005 0.000 0.238 19 E C -0.959 175.587 176.600 -0.089 0.000 1.186 19 E CA 0.217 56.553 56.400 -0.108 0.000 0.719 19 E CB -1.940 27.712 29.700 -0.080 0.000 1.236 19 E HN -0.056 nan 8.360 nan 0.000 0.386 20 V N 1.189 121.044 119.914 -0.098 0.000 2.498 20 V HA 0.201 4.319 4.120 -0.005 0.000 0.279 20 V C 0.641 176.711 176.094 -0.041 0.000 1.048 20 V CA -0.114 62.149 62.300 -0.063 0.000 0.967 20 V CB 1.758 33.545 31.823 -0.059 0.000 0.988 20 V HN 0.261 nan 8.190 nan 0.000 0.473 21 S N 5.608 121.290 115.700 -0.029 0.000 2.499 21 S HA 0.780 5.247 4.470 -0.005 0.000 0.279 21 S C -0.735 173.861 174.600 -0.007 0.000 1.219 21 S CA -0.546 57.641 58.200 -0.023 0.000 1.062 21 S CB 0.243 63.429 63.200 -0.023 0.000 0.978 21 S HN 0.639 nan 8.310 nan 0.000 0.489 22 L N 1.926 123.149 121.223 0.000 0.000 2.671 22 L HA 0.744 5.081 4.340 -0.005 0.000 0.259 22 L C 0.094 176.975 176.870 0.017 0.000 1.021 22 L CA -0.956 53.896 54.840 0.019 0.000 0.871 22 L CB 0.764 42.853 42.059 0.050 0.000 1.472 22 L HN 0.592 nan 8.230 nan 0.000 0.410 23 T N -3.185 111.385 114.554 0.027 0.000 2.770 23 T HA 0.404 4.751 4.350 -0.005 0.000 0.281 23 T C 0.838 175.567 174.700 0.048 0.000 0.981 23 T CA 0.632 62.745 62.100 0.022 0.000 0.955 23 T CB 1.085 69.964 68.868 0.019 0.000 1.060 23 T HN 0.911 nan 8.240 nan 0.000 0.531 24 E N 0.275 120.495 120.200 0.033 0.000 2.028 24 E HA -0.130 4.218 4.350 -0.005 0.000 0.191 24 E C 2.074 178.736 176.600 0.103 0.000 0.988 24 E CA 1.750 58.184 56.400 0.055 0.000 0.799 24 E CB -0.423 29.289 29.700 0.021 0.000 0.755 24 E HN 0.813 nan 8.360 nan 0.000 0.447 25 E N 0.160 120.394 120.200 0.056 0.000 2.077 25 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 25 E C 2.114 178.725 176.600 0.019 0.000 0.989 25 E CA 1.343 57.764 56.400 0.035 0.000 0.800 25 E CB -0.100 29.610 29.700 0.018 0.000 0.746 25 E HN 0.398 nan 8.360 nan 0.000 0.452 26 E N 0.075 120.293 120.200 0.030 0.000 2.058 26 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 26 E C 1.905 178.501 176.600 -0.006 0.000 0.997 26 E CA 1.022 57.422 56.400 -0.001 0.000 0.801 26 E CB -0.220 29.496 29.700 0.027 0.000 0.746 26 E HN 0.215 nan 8.360 nan 0.000 0.450 27 F N 2.211 122.123 119.950 -0.065 0.000 2.102 27 F HA -0.165 4.359 4.527 -0.005 0.000 0.298 27 F C 1.739 177.500 175.800 -0.065 0.000 1.105 27 F CA 1.657 59.620 58.000 -0.061 0.000 1.239 27 F CB -0.244 38.730 39.000 -0.044 0.000 0.991 27 F HN -0.072 nan 8.300 nan 0.000 0.474 28 N N -0.362 118.360 118.700 0.037 0.000 2.289 28 N HA -0.156 4.581 4.740 -0.005 0.000 0.184 28 N C 1.791 177.199 175.510 -0.170 0.000 1.016 28 N CA 1.102 54.118 53.050 -0.057 0.000 0.872 28 N CB -0.005 38.508 38.487 0.043 0.000 0.973 28 N HN 0.194 nan 8.380 nan 0.000 0.433 29 V N 1.512 121.306 119.914 -0.200 0.000 2.346 29 V HA -0.135 3.982 4.120 -0.005 0.000 0.244 29 V C 2.162 178.024 176.094 -0.387 0.000 1.037 29 V CA 0.983 63.106 62.300 -0.296 0.000 1.029 29 V CB -0.241 31.358 31.823 -0.374 0.000 0.663 29 V HN 0.267 nan 8.190 nan 0.000 0.454 30 I N -0.125 120.212 120.570 -0.389 0.000 2.226 30 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 30 I C 2.402 178.349 176.117 -0.283 0.000 1.100 30 I CA 1.663 62.758 61.300 -0.341 0.000 1.374 30 I CB -1.100 36.722 38.000 -0.297 0.000 1.057 30 I HN 0.323 nan 8.210 nan 0.000 0.413 31 L N 1.796 122.765 121.223 -0.423 0.000 2.027 31 L HA -0.185 4.152 4.340 -0.005 0.000 0.206 31 L C 2.886 179.687 176.870 -0.114 0.000 1.074 31 L CA 1.774 56.431 54.840 -0.306 0.000 0.745 31 L CB -0.664 41.105 42.059 -0.484 0.000 0.898 31 L HN 0.274 nan 8.230 nan 0.000 0.433 32 R N -1.099 119.307 120.500 -0.157 0.000 2.081 32 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 32 R C 1.847 178.052 176.300 -0.159 0.000 1.131 32 R CA 1.420 57.444 56.100 -0.127 0.000 0.960 32 R CB -0.936 29.290 30.300 -0.122 0.000 0.856 32 R HN 0.318 nan 8.270 nan 0.000 0.436 33 E N 0.633 120.729 120.200 -0.172 0.000 2.085 33 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 33 E C 1.735 178.278 176.600 -0.095 0.000 0.994 33 E CA 1.115 57.392 56.400 -0.205 0.000 0.801 33 E CB -0.375 29.299 29.700 -0.043 0.000 0.743 33 E HN 0.350 nan 8.360 nan 0.000 0.453 34 F N 1.448 121.325 119.950 -0.121 0.000 2.134 34 F HA -0.138 4.386 4.527 -0.004 0.000 0.299 34 F C 2.167 177.936 175.800 -0.050 0.000 1.097 34 F CA 1.039 59.015 58.000 -0.040 0.000 1.264 34 F CB -0.316 38.653 39.000 -0.053 0.000 1.001 34 F HN -0.079 nan 8.300 nan 0.000 0.479 35 L N -0.230 120.945 121.223 -0.081 0.000 2.056 35 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 35 L C 2.693 179.449 176.870 -0.190 0.000 1.078 35 L CA 1.575 56.315 54.840 -0.167 0.000 0.749 35 L CB -0.627 41.386 42.059 -0.077 0.000 0.901 35 L HN 0.080 nan 8.230 nan 0.000 0.433 36 R N -0.153 120.195 120.500 -0.254 0.000 2.115 36 R HA -0.118 4.219 4.340 -0.005 0.000 0.230 36 R C 2.018 178.199 176.300 -0.197 0.000 1.111 36 R CA 1.399 57.311 56.100 -0.313 0.000 0.976 36 R CB -0.038 29.933 30.300 -0.548 0.000 0.870 36 R HN 0.279 nan 8.270 nan 0.000 0.445 37 F N 0.158 120.064 119.950 -0.073 0.000 2.582 37 F HA 0.345 4.869 4.527 -0.005 0.000 0.290 37 F C 1.275 177.029 175.800 -0.077 0.000 1.115 37 F CA -0.545 57.420 58.000 -0.058 0.000 1.445 37 F CB 0.223 39.108 39.000 -0.191 0.000 1.126 37 F HN 0.042 nan 8.300 nan 0.000 0.574 38 A N 0.894 123.681 122.820 -0.056 0.000 2.327 38 A HA 0.238 4.555 4.320 -0.005 0.000 0.255 38 A C -0.036 177.532 177.584 -0.026 0.000 1.099 38 A CA -0.583 51.339 52.037 -0.192 0.000 0.801 38 A CB -0.233 18.394 19.000 -0.622 0.000 1.062 38 A HN 0.464 nan 8.150 nan 0.000 0.496 39 Y N -0.274 119.929 120.300 -0.162 0.000 2.455 39 Y HA 0.404 4.952 4.550 -0.003 0.000 0.398 39 Y C -0.073 175.699 175.900 -0.213 0.000 1.386 39 Y CA -1.262 56.731 58.100 -0.179 0.000 1.816 39 Y CB 0.468 38.773 38.460 -0.259 0.000 1.740 39 Y HN 0.519 nan 8.280 nan 0.000 0.612 40 N N 1.313 119.883 118.700 -0.216 0.000 2.936 40 N HA 0.225 4.962 4.740 -0.005 0.000 0.243 40 N C -2.476 172.692 175.510 -0.570 0.000 1.149 40 N CA -1.555 51.312 53.050 -0.306 0.000 0.914 40 N CB 1.139 39.494 38.487 -0.220 0.000 1.179 40 N HN 0.422 nan 8.380 nan 0.000 0.502 41 P HA -0.187 nan 4.420 nan 0.000 0.219 41 P C 0.475 177.448 177.300 -0.545 0.000 1.161 41 P CA 1.643 64.365 63.100 -0.630 0.000 0.909 41 P CB 0.390 31.802 31.700 -0.480 0.000 0.793 42 E N -0.736 119.170 120.200 -0.489 0.000 2.499 42 E HA 0.155 4.503 4.350 -0.005 0.000 0.207 42 E C 0.042 176.491 176.600 -0.252 0.000 1.034 42 E CA 0.152 56.338 56.400 -0.356 0.000 1.098 42 E CB -0.035 29.450 29.700 -0.358 0.000 1.148 42 E HN 0.376 nan 8.360 nan 0.000 0.447 43 E N 0.634 120.675 120.200 -0.265 0.000 2.227 43 E HA 0.483 4.830 4.350 -0.005 0.000 0.268 43 E C -0.198 176.292 176.600 -0.182 0.000 0.907 43 E CA -0.433 55.852 56.400 -0.193 0.000 0.786 43 E CB 2.207 31.797 29.700 -0.183 0.000 1.191 43 E HN 0.124 nan 8.360 nan 0.000 0.411 44 S N -0.162 115.461 115.700 -0.129 0.000 2.656 44 S HA 0.846 5.313 4.470 -0.005 0.000 0.273 44 S C 0.145 174.668 174.600 -0.128 0.000 1.168 44 S CA -0.123 58.015 58.200 -0.104 0.000 0.817 44 S CB 1.679 64.827 63.200 -0.086 0.000 1.146 44 S HN 0.888 nan 8.310 nan 0.000 0.475 45 G N 0.418 109.111 108.800 -0.180 0.000 2.796 45 G HA2 0.190 4.147 3.960 -0.005 0.000 0.571 45 G HA3 0.190 4.147 3.960 -0.005 0.000 0.571 45 G C -1.263 173.463 174.900 -0.289 0.000 1.370 45 G CA -0.159 44.819 45.100 -0.203 0.000 0.856 45 G HN 0.967 nan 8.290 nan 0.000 0.538 46 Q N -0.403 119.277 119.800 -0.199 0.000 2.418 46 Q HA 0.821 5.158 4.340 -0.005 0.000 0.276 46 Q C -0.047 175.905 176.000 -0.081 0.000 1.081 46 Q CA -0.592 55.127 55.803 -0.140 0.000 0.864 46 Q CB 1.869 30.529 28.738 -0.129 0.000 1.384 46 Q HN 0.747 nan 8.270 nan 0.000 0.467 47 E N 0.195 120.372 120.200 -0.039 0.000 2.308 47 E HA 0.416 4.763 4.350 -0.005 0.000 0.275 47 E C -1.403 175.186 176.600 -0.020 0.000 0.890 47 E CA -0.835 55.549 56.400 -0.027 0.000 0.754 47 E CB 1.893 31.588 29.700 -0.008 0.000 1.207 47 E HN 0.516 nan 8.360 nan 0.000 0.426 48 I N 2.884 123.438 120.570 -0.025 0.000 2.638 48 I HA 0.527 4.695 4.170 -0.005 0.000 0.286 48 I C -0.785 175.334 176.117 0.003 0.000 1.088 48 I CA 0.508 61.796 61.300 -0.019 0.000 1.397 48 I CB 0.925 38.914 38.000 -0.018 0.000 1.414 48 I HN 0.594 nan 8.210 nan 0.000 0.566 49 A N 5.532 128.360 122.820 0.013 0.000 2.601 49 A HA 0.512 4.829 4.320 -0.005 0.000 0.291 49 A C -1.382 176.223 177.584 0.036 0.000 1.075 49 A CA -0.817 51.236 52.037 0.027 0.000 0.671 49 A CB 0.757 19.780 19.000 0.038 0.000 1.277 49 A HN 0.618 nan 8.150 nan 0.000 0.417 50 D N 0.181 120.603 120.400 0.036 0.000 2.348 50 D HA 0.669 5.306 4.640 -0.005 0.000 0.249 50 D C -0.591 175.737 176.300 0.046 0.000 1.110 50 D CA 0.541 54.565 54.000 0.040 0.000 0.967 50 D CB 1.770 42.589 40.800 0.031 0.000 1.139 50 D HN 0.387 nan 8.370 nan 0.000 0.466 51 T N -0.164 114.419 114.554 0.049 0.000 2.952 51 T HA 0.397 4.744 4.350 -0.005 0.000 0.305 51 T C 0.954 175.675 174.700 0.035 0.000 1.064 51 T CA -0.382 61.747 62.100 0.048 0.000 1.008 51 T CB 1.788 70.698 68.868 0.070 0.000 1.078 51 T HN 0.300 nan 8.240 nan 0.000 0.459 52 A N 2.378 125.213 122.820 0.025 0.000 1.971 52 A HA -0.183 4.134 4.320 -0.005 0.000 0.222 52 A C 1.528 179.124 177.584 0.019 0.000 1.182 52 A CA 2.642 54.689 52.037 0.017 0.000 0.649 52 A CB -0.661 18.343 19.000 0.008 0.000 0.818 52 A HN 0.915 nan 8.150 nan 0.000 0.458 53 D N -2.907 117.507 120.400 0.023 0.000 2.325 53 D HA 0.365 5.002 4.640 -0.005 0.000 0.234 53 D C 1.116 177.436 176.300 0.033 0.000 1.122 53 D CA 0.991 55.008 54.000 0.027 0.000 0.850 53 D CB -0.332 40.485 40.800 0.029 0.000 0.921 53 D HN 0.773 nan 8.370 nan 0.000 0.513 54 G N 0.233 109.053 108.800 0.033 0.000 2.383 54 G HA2 -0.335 3.623 3.960 -0.005 0.000 0.229 54 G HA3 -0.335 3.623 3.960 -0.005 0.000 0.229 54 G C 0.642 175.569 174.900 0.045 0.000 1.089 54 G CA 0.265 45.386 45.100 0.036 0.000 0.640 54 G HN 0.905 nan 8.290 nan 0.000 0.510 55 S N 1.395 117.123 115.700 0.047 0.000 2.580 55 S HA 0.603 5.070 4.470 -0.005 0.000 0.266 55 S C 0.346 175.007 174.600 0.102 0.000 1.354 55 S CA 0.330 58.569 58.200 0.064 0.000 1.008 55 S CB 1.481 64.703 63.200 0.038 0.000 0.898 55 S HN 0.524 nan 8.310 nan 0.000 0.555 56 K N 0.081 120.567 120.400 0.143 0.000 2.168 56 K HA 0.728 5.045 4.320 -0.005 0.000 0.239 56 K C 0.033 176.725 176.600 0.153 0.000 0.999 56 K CA -0.554 55.810 56.287 0.128 0.000 0.900 56 K CB 1.553 34.115 32.500 0.102 0.000 1.111 56 K HN 0.824 nan 8.250 nan 0.000 0.452 57 T N -0.494 114.097 114.554 0.061 0.000 2.739 57 T HA 0.581 4.928 4.350 -0.005 0.000 0.303 57 T C -1.532 173.141 174.700 -0.044 0.000 1.389 57 T CA -0.687 61.400 62.100 -0.022 0.000 1.001 57 T CB 0.823 69.716 68.868 0.042 0.000 1.436 57 T HN 0.325 nan 8.240 nan 0.000 0.500 58 L N 1.786 122.953 121.223 -0.094 0.000 2.319 58 L HA 0.698 5.036 4.340 -0.005 0.000 0.267 58 L C -0.678 176.324 176.870 0.219 0.000 1.011 58 L CA -1.206 53.607 54.840 -0.044 0.000 0.818 58 L CB 1.880 43.750 42.059 -0.316 0.000 1.316 58 L HN 0.547 nan 8.230 nan 0.000 0.432 59 I N 0.960 121.642 120.570 0.187 0.000 2.382 59 I HA 0.224 4.391 4.170 -0.005 0.000 0.285 59 I C -0.341 175.920 176.117 0.240 0.000 1.007 59 I CA -0.532 60.903 61.300 0.226 0.000 1.142 59 I CB 1.168 39.239 38.000 0.117 0.000 1.289 59 I HN 0.500 nan 8.210 nan 0.000 0.453 60 H N 6.918 126.128 119.070 0.235 0.000 2.819 60 H HA 0.157 4.711 4.556 -0.002 0.000 0.303 60 H C 0.607 175.933 175.328 -0.004 0.000 1.058 60 H CA 0.522 56.659 56.048 0.149 0.000 1.471 60 H CB 1.132 30.918 29.762 0.039 0.000 1.480 60 H HN 0.580 nan 8.280 nan 0.000 0.517 61 K N 2.250 122.700 120.400 0.083 0.000 2.147 61 K HA -0.095 4.222 4.320 -0.005 0.000 0.205 61 K C 1.786 178.375 176.600 -0.019 0.000 1.049 61 K CA 1.747 58.044 56.287 0.016 0.000 0.936 61 K CB 0.330 32.796 32.500 -0.056 0.000 0.722 61 K HN 0.519 nan 8.250 nan 0.000 0.446 62 T N 0.120 114.708 114.554 0.057 0.000 2.737 62 T HA -0.114 4.233 4.350 -0.005 0.000 0.265 62 T C 1.521 175.882 174.700 -0.565 0.000 1.038 62 T CA 1.272 63.155 62.100 -0.360 0.000 1.144 62 T CB -0.290 68.259 68.868 -0.530 0.000 0.866 62 T HN 0.223 nan 8.240 nan 0.000 0.434 63 Y N 0.855 120.930 120.300 -0.375 0.000 2.475 63 Y HA 0.324 4.870 4.550 -0.006 0.000 0.289 63 Y C 2.003 177.769 175.900 -0.223 0.000 1.121 63 Y CA 0.054 57.915 58.100 -0.399 0.000 1.257 63 Y CB -0.234 37.562 38.460 -1.106 0.000 1.026 63 Y HN 0.350 nan 8.280 nan 0.000 0.555 64 G N 0.943 109.721 108.800 -0.037 0.000 2.273 64 G HA2 -0.246 3.712 3.960 -0.005 0.000 0.280 64 G HA3 -0.246 3.712 3.960 -0.005 0.000 0.280 64 G C -0.302 174.622 174.900 0.039 0.000 1.047 64 G CA 0.351 45.457 45.100 0.009 0.000 0.869 64 G HN 0.378 nan 8.290 nan 0.000 0.502 65 E N -0.827 119.396 120.200 0.037 0.000 2.393 65 E HA 0.416 4.763 4.350 -0.005 0.000 0.273 65 E C -2.995 173.749 176.600 0.239 0.000 0.918 65 E CA -2.139 54.334 56.400 0.122 0.000 0.773 65 E CB 2.377 32.179 29.700 0.170 0.000 1.275 65 E HN 0.067 nan 8.360 nan 0.000 0.451 66 P HA 0.105 nan 4.420 nan 0.000 0.278 66 P C -0.049 177.412 177.300 0.268 0.000 1.238 66 P CA -0.077 63.164 63.100 0.235 0.000 0.794 66 P CB 0.324 32.101 31.700 0.129 0.000 0.955 67 Y N 0.089 120.429 120.300 0.066 0.000 2.497 67 Y HA -0.032 4.517 4.550 -0.003 0.000 0.292 67 Y C 0.947 176.671 175.900 -0.294 0.000 1.137 67 Y CA 1.512 59.504 58.100 -0.181 0.000 1.285 67 Y CB -0.132 38.160 38.460 -0.279 0.000 0.991 67 Y HN 0.425 nan 8.280 nan 0.000 0.556 68 H N -2.333 116.718 119.070 -0.031 0.000 3.085 68 H HA 0.154 4.707 4.556 -0.005 0.000 0.356 68 H C -0.505 174.789 175.328 -0.057 0.000 1.178 68 H CA -0.813 55.175 56.048 -0.099 0.000 1.214 68 H CB 1.397 31.104 29.762 -0.091 0.000 1.881 68 H HN -0.185 nan 8.280 nan 0.000 0.538 69 S N 1.865 117.569 115.700 0.006 0.000 2.702 69 S HA -0.120 4.348 4.470 -0.005 0.000 0.314 69 S C 1.061 175.666 174.600 0.010 0.000 1.244 69 S CA 0.537 58.722 58.200 -0.025 0.000 1.058 69 S CB 0.617 63.776 63.200 -0.068 0.000 0.783 69 S HN 0.681 nan 8.310 nan 0.000 0.503 70 Q N 2.578 122.391 119.800 0.021 0.000 2.163 70 Q HA -0.051 4.286 4.340 -0.005 0.000 0.198 70 Q C 2.345 178.354 176.000 0.015 0.000 0.954 70 Q CA 1.587 57.407 55.803 0.028 0.000 0.851 70 Q CB -0.196 28.563 28.738 0.035 0.000 0.928 70 Q HN 1.039 nan 8.270 nan 0.000 0.459 71 T N -1.923 112.635 114.554 0.006 0.000 2.951 71 T HA 0.088 4.435 4.350 -0.005 0.000 0.268 71 T C 1.765 176.460 174.700 -0.009 0.000 1.073 71 T CA 0.859 62.959 62.100 -0.000 0.000 1.134 71 T CB 0.065 68.931 68.868 -0.002 0.000 0.884 71 T HN 0.198 nan 8.240 nan 0.000 0.479 72 A N 1.244 124.055 122.820 -0.015 0.000 1.973 72 A HA 0.652 4.969 4.320 -0.005 0.000 0.210 72 A C 1.409 178.982 177.584 -0.018 0.000 1.200 72 A CA 0.490 52.513 52.037 -0.023 0.000 0.707 72 A CB -0.446 18.534 19.000 -0.032 0.000 0.862 72 A HN 1.512 nan 8.150 nan 0.000 0.461 73 G N -2.105 106.686 108.800 -0.015 0.000 3.069 73 G HA2 0.356 4.314 3.960 -0.005 0.000 0.686 73 G HA3 0.356 4.314 3.960 -0.005 0.000 0.686 73 G C 0.599 175.476 174.900 -0.039 0.000 1.161 73 G CA 0.011 45.108 45.100 -0.005 0.000 0.804 73 G HN 1.243 nan 8.290 nan 0.000 0.608 74 A N 2.743 125.566 122.820 0.004 0.000 1.873 74 A HA -0.013 4.304 4.320 -0.005 0.000 0.218 74 A C 2.557 180.075 177.584 -0.111 0.000 1.193 74 A CA 2.399 54.439 52.037 0.004 0.000 0.629 74 A CB -0.332 18.883 19.000 0.357 0.000 0.826 74 A HN 1.113 nan 8.150 nan 0.000 0.447 75 I N -0.358 120.151 120.570 -0.101 0.000 2.163 75 I HA -0.226 3.942 4.170 -0.005 0.000 0.243 75 I C 2.592 178.648 176.117 -0.101 0.000 1.085 75 I CA 1.581 62.764 61.300 -0.195 0.000 1.347 75 I CB -1.466 36.433 38.000 -0.168 0.000 1.044 75 I HN 0.370 nan 8.210 nan 0.000 0.408 76 R N 0.385 120.885 120.500 -0.001 0.000 2.081 76 R HA -0.183 4.154 4.340 -0.005 0.000 0.235 76 R C 2.243 178.602 176.300 0.100 0.000 1.131 76 R CA 1.339 57.527 56.100 0.146 0.000 0.960 76 R CB -0.309 30.056 30.300 0.107 0.000 0.856 76 R HN 0.461 nan 8.270 nan 0.000 0.436 77 E N 0.343 120.506 120.200 -0.063 0.000 2.051 77 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 77 E C 1.926 178.500 176.600 -0.043 0.000 0.991 77 E CA 1.333 57.670 56.400 -0.104 0.000 0.799 77 E CB 0.134 29.648 29.700 -0.309 0.000 0.748 77 E HN 0.176 nan 8.360 nan 0.000 0.449 78 S N 0.690 116.287 115.700 -0.173 0.000 2.370 78 S HA -0.174 4.294 4.470 -0.005 0.000 0.226 78 S C 1.799 176.345 174.600 -0.089 0.000 1.033 78 S CA 0.864 59.013 58.200 -0.085 0.000 1.011 78 S CB -0.199 62.900 63.200 -0.169 0.000 0.852 78 S HN 0.175 nan 8.310 nan 0.000 0.457 79 L N -0.069 121.052 121.223 -0.170 0.000 2.068 79 L HA 0.134 4.471 4.340 -0.005 0.000 0.204 79 L C 1.632 178.204 176.870 -0.497 0.000 1.076 79 L CA 1.712 56.347 54.840 -0.343 0.000 0.753 79 L CB -0.675 41.111 42.059 -0.456 0.000 0.910 79 L HN 0.320 nan 8.230 nan 0.000 0.439 80 Y N -1.411 118.847 120.300 -0.071 0.000 2.510 80 Y HA 0.082 4.629 4.550 -0.005 0.000 0.273 80 Y C 1.983 177.805 175.900 -0.130 0.000 1.119 80 Y CA 0.275 58.323 58.100 -0.086 0.000 1.286 80 Y CB 0.139 38.554 38.460 -0.075 0.000 1.061 80 Y HN -0.011 nan 8.280 nan 0.000 0.542 81 K N -1.210 119.137 120.400 -0.088 0.000 2.354 81 K HA 0.213 4.530 4.320 -0.005 0.000 0.194 81 K C 0.262 176.443 176.600 -0.697 0.000 1.038 81 K CA 0.523 56.603 56.287 -0.344 0.000 1.052 81 K CB 0.315 32.582 32.500 -0.389 0.000 0.861 81 K HN 0.315 nan 8.250 nan 0.000 0.535 82 F N -1.233 118.585 119.950 -0.219 0.000 2.347 82 F HA 0.032 4.556 4.527 -0.004 0.000 0.266 82 F C 2.000 177.591 175.800 -0.348 0.000 0.884 82 F CA -0.112 57.651 58.000 -0.395 0.000 1.123 82 F CB -0.212 38.311 39.000 -0.795 0.000 1.098 82 F HN -0.364 nan 8.300 nan 0.000 0.803 83 V N 0.970 120.804 119.914 -0.135 0.000 2.283 83 V HA -0.149 3.968 4.120 -0.005 0.000 0.243 83 V C 2.517 178.584 176.094 -0.045 0.000 1.039 83 V CA 1.593 63.873 62.300 -0.032 0.000 1.016 83 V CB -0.519 31.283 31.823 -0.036 0.000 0.650 83 V HN 0.166 nan 8.190 nan 0.000 0.449 84 R N 0.317 120.726 120.500 -0.152 0.000 2.080 84 R HA -0.118 4.219 4.340 -0.005 0.000 0.236 84 R C 0.457 176.694 176.300 -0.106 0.000 1.137 84 R CA 1.996 58.004 56.100 -0.153 0.000 0.943 84 R CB -2.468 27.699 30.300 -0.220 0.000 0.846 84 R HN 0.452 nan 8.270 nan 0.000 0.431 85 P HA -0.084 nan 4.420 nan 0.000 0.218 85 P C 1.245 178.447 177.300 -0.165 0.000 1.149 85 P CA 1.633 64.673 63.100 -0.101 0.000 0.817 85 P CB -0.137 31.521 31.700 -0.071 0.000 0.785 86 S N -0.729 114.940 115.700 -0.052 0.000 2.515 86 S HA -0.085 4.382 4.470 -0.005 0.000 0.231 86 S C 1.107 175.596 174.600 -0.185 0.000 0.987 86 S CA 0.188 58.389 58.200 0.001 0.000 0.936 86 S CB -0.934 62.450 63.200 0.305 0.000 0.766 86 S HN 0.039 nan 8.310 nan 0.000 0.528 87 R N 0.003 120.385 120.500 -0.195 0.000 3.863 87 R HA -0.177 4.160 4.340 -0.005 0.000 0.313 87 R C 1.117 177.390 176.300 -0.046 0.000 1.202 87 R CA 1.098 57.093 56.100 -0.174 0.000 0.852 87 R CB -2.746 27.351 30.300 -0.339 0.000 1.292 87 R HN 0.826 nan 8.270 nan 0.000 0.519 88 I N -3.218 117.362 120.570 0.017 0.000 2.614 88 I HA -0.161 4.006 4.170 -0.005 0.000 0.258 88 I C 1.990 178.124 176.117 0.028 0.000 1.189 88 I CA 1.192 62.517 61.300 0.041 0.000 1.462 88 I CB -0.251 37.788 38.000 0.065 0.000 1.092 88 I HN 0.093 nan 8.210 nan 0.000 0.442 89 L N 0.880 122.114 121.223 0.018 0.000 2.217 89 L HA -0.047 4.290 4.340 -0.005 0.000 0.211 89 L C 2.529 179.405 176.870 0.011 0.000 1.107 89 L CA 1.168 56.018 54.840 0.017 0.000 0.783 89 L CB -0.599 41.460 42.059 -0.000 0.000 0.919 89 L HN 0.300 nan 8.230 nan 0.000 0.442 90 E N 0.499 120.699 120.200 -0.001 0.000 2.072 90 E HA -0.173 4.174 4.350 -0.005 0.000 0.190 90 E C 2.059 178.670 176.600 0.020 0.000 0.982 90 E CA 0.910 57.312 56.400 0.004 0.000 0.803 90 E CB 0.107 29.802 29.700 -0.008 0.000 0.755 90 E HN 0.427 nan 8.360 nan 0.000 0.453 91 K N 0.489 120.905 120.400 0.026 0.000 2.217 91 K HA 0.023 4.340 4.320 -0.005 0.000 0.202 91 K C 2.082 178.703 176.600 0.034 0.000 1.051 91 K CA 0.694 57.002 56.287 0.035 0.000 0.952 91 K CB 0.066 32.593 32.500 0.045 0.000 0.736 91 K HN 0.014 nan 8.250 nan 0.000 0.453 92 A N 2.327 125.168 122.820 0.034 0.000 1.972 92 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 92 A C 1.724 179.336 177.584 0.047 0.000 1.169 92 A CA 1.347 53.409 52.037 0.043 0.000 0.635 92 A CB -0.221 18.805 19.000 0.043 0.000 0.810 92 A HN 0.153 nan 8.150 nan 0.000 0.446 93 K N -0.162 120.261 120.400 0.039 0.000 2.280 93 K HA -0.149 4.168 4.320 -0.005 0.000 0.202 93 K C 0.870 177.491 176.600 0.034 0.000 1.047 93 K CA 1.563 57.872 56.287 0.036 0.000 0.942 93 K CB -0.113 32.404 32.500 0.028 0.000 0.739 93 K HN 0.725 nan 8.250 nan 0.000 0.457 94 E N -0.227 119.993 120.200 0.034 0.000 2.541 94 E HA 0.113 4.460 4.350 -0.005 0.000 0.219 94 E C 0.213 176.832 176.600 0.032 0.000 0.922 94 E CA -0.171 56.247 56.400 0.030 0.000 1.095 94 E CB 0.771 30.487 29.700 0.027 0.000 1.112 94 E HN 0.109 nan 8.360 nan 0.000 0.516 95 R N 0.784 121.305 120.500 0.036 0.000 2.700 95 R HA 0.321 4.658 4.340 -0.005 0.000 0.253 95 R C 0.624 176.951 176.300 0.046 0.000 1.091 95 R CA -0.430 55.691 56.100 0.036 0.000 1.104 95 R CB 0.645 30.964 30.300 0.032 0.000 1.202 95 R HN -0.107 nan 8.270 nan 0.000 0.532 96 K N -1.201 119.225 120.400 0.043 0.000 2.360 96 K HA 0.242 4.559 4.320 -0.005 0.000 0.196 96 K C -0.119 176.520 176.600 0.064 0.000 1.049 96 K CA 0.110 56.429 56.287 0.054 0.000 1.049 96 K CB 0.733 33.258 32.500 0.042 0.000 0.881 96 K HN 0.156 nan 8.250 nan 0.000 0.542 97 V N 1.659 121.603 119.914 0.051 0.000 2.777 97 V HA 0.434 4.551 4.120 -0.005 0.000 0.306 97 V C -1.424 174.688 176.094 0.029 0.000 1.112 97 V CA -0.773 61.558 62.300 0.052 0.000 0.917 97 V CB 2.076 33.926 31.823 0.045 0.000 1.018 97 V HN 0.135 nan 8.190 nan 0.000 0.426 98 I N 4.550 125.137 120.570 0.029 0.000 2.447 98 I HA 0.545 4.712 4.170 -0.005 0.000 0.287 98 I C -0.019 176.093 176.117 -0.008 0.000 1.023 98 I CA -0.520 60.779 61.300 -0.001 0.000 1.083 98 I CB 1.839 39.836 38.000 -0.004 0.000 1.245 98 I HN 0.507 nan 8.210 nan 0.000 0.434 99 R N 6.622 127.090 120.500 -0.055 0.000 2.486 99 R HA 0.799 5.136 4.340 -0.005 0.000 0.286 99 R C -0.983 175.287 176.300 -0.049 0.000 0.999 99 R CA -0.744 55.328 56.100 -0.047 0.000 0.993 99 R CB 1.894 31.973 30.300 -0.367 0.000 1.084 99 R HN 0.490 nan 8.270 nan 0.000 0.487 100 I N 2.438 123.058 120.570 0.083 0.000 2.607 100 I HA 0.222 4.389 4.170 -0.005 0.000 0.290 100 I C -1.113 175.065 176.117 0.101 0.000 1.129 100 I CA -0.827 60.429 61.300 -0.074 0.000 1.042 100 I CB 2.320 40.136 38.000 -0.307 0.000 1.242 100 I HN 0.272 nan 8.210 nan 0.000 0.421 101 L N 6.053 127.318 121.223 0.071 0.000 2.280 101 L HA 0.464 4.801 4.340 -0.005 0.000 0.287 101 L C -1.014 175.906 176.870 0.084 0.000 1.023 101 L CA 0.146 55.099 54.840 0.188 0.000 0.819 101 L CB 1.269 43.514 42.059 0.309 0.000 1.212 101 L HN 0.666 nan 8.230 nan 0.000 0.420 102 D N 4.812 125.276 120.400 0.106 0.000 2.349 102 D HA 0.212 4.850 4.640 -0.005 0.000 0.232 102 D C -0.980 175.457 176.300 0.229 0.000 1.071 102 D CA -0.378 53.703 54.000 0.136 0.000 0.832 102 D CB 2.141 43.017 40.800 0.128 0.000 1.086 102 D HN 0.245 nan 8.370 nan 0.000 0.504 103 V N 3.287 123.267 119.914 0.110 0.000 2.334 103 V HA 0.513 4.630 4.120 -0.005 0.000 0.267 103 V C 0.801 176.835 176.094 -0.101 0.000 1.040 103 V CA -0.041 62.259 62.300 0.000 0.000 0.866 103 V CB 0.667 32.239 31.823 -0.418 0.000 1.019 103 V HN 0.873 nan 8.190 nan 0.000 0.468 104 G N 4.401 113.205 108.800 0.007 0.000 2.858 104 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.266 104 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.266 104 G C -0.097 174.790 174.900 -0.022 0.000 1.023 104 G CA -0.003 45.056 45.100 -0.068 0.000 1.172 104 G HN 0.726 nan 8.290 nan 0.000 0.523 105 F N 2.194 122.129 119.950 -0.025 0.000 2.126 105 F HA 0.192 4.716 4.527 -0.006 0.000 0.299 105 F C 2.397 178.199 175.800 0.004 0.000 1.096 105 F CA 3.465 61.464 58.000 -0.003 0.000 1.255 105 F CB -0.236 38.787 39.000 0.039 0.000 0.997 105 F HN 1.724 nan 8.300 nan 0.000 0.479 106 G N 0.589 109.411 108.800 0.037 0.000 2.634 106 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.318 106 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.318 106 G C 0.760 175.666 174.900 0.011 0.000 1.207 106 G CA 0.644 45.788 45.100 0.075 0.000 0.987 106 G HN 0.479 nan 8.290 nan 0.000 0.547 107 L N 1.901 122.961 121.223 -0.271 0.000 2.728 107 L HA 0.483 4.820 4.340 -0.005 0.000 0.238 107 L C 2.023 178.766 176.870 -0.210 0.000 1.143 107 L CA 0.598 55.393 54.840 -0.076 0.000 0.937 107 L CB 0.078 41.914 42.059 -0.372 0.000 1.225 107 L HN 1.879 nan 8.230 nan 0.000 0.507 108 G N -0.468 107.822 108.800 -0.851 0.000 2.153 108 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.252 108 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.252 108 G C 0.535 175.315 174.900 -0.199 0.000 0.994 108 G CA 0.457 45.060 45.100 -0.828 0.000 0.698 108 G HN 0.220 nan 8.290 nan 0.000 0.521 109 Y N 0.811 120.843 120.300 -0.446 0.000 2.114 109 Y HA -0.128 4.418 4.550 -0.006 0.000 0.284 109 Y C 2.701 178.426 175.900 -0.292 0.000 1.143 109 Y CA 1.585 59.457 58.100 -0.379 0.000 1.135 109 Y CB -0.760 37.557 38.460 -0.238 0.000 0.980 109 Y HN 0.339 nan 8.280 nan 0.000 0.499 110 N N 0.265 118.893 118.700 -0.120 0.000 2.036 110 N HA -0.186 4.551 4.740 -0.005 0.000 0.195 110 N C 2.033 177.518 175.510 -0.041 0.000 1.037 110 N CA 1.580 54.494 53.050 -0.227 0.000 0.855 110 N CB -0.899 37.296 38.487 -0.486 0.000 1.033 110 N HN 0.309 nan 8.380 nan 0.000 0.423 111 L N 0.479 121.728 121.223 0.042 0.000 2.079 111 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 111 L C 2.423 179.325 176.870 0.052 0.000 1.081 111 L CA 1.224 56.135 54.840 0.119 0.000 0.752 111 L CB -0.556 41.588 42.059 0.141 0.000 0.896 111 L HN 0.133 nan 8.230 nan 0.000 0.433 112 A N -0.256 122.570 122.820 0.010 0.000 1.873 112 A HA -0.113 4.204 4.320 -0.005 0.000 0.215 112 A C 2.338 179.909 177.584 -0.021 0.000 1.186 112 A CA 1.581 53.630 52.037 0.020 0.000 0.616 112 A CB -0.757 18.230 19.000 -0.022 0.000 0.823 112 A HN 0.171 nan 8.150 nan 0.000 0.442 113 V N -0.140 119.693 119.914 -0.135 0.000 2.427 113 V HA -0.198 3.919 4.120 -0.005 0.000 0.248 113 V C 3.009 179.100 176.094 -0.004 0.000 1.051 113 V CA 1.753 63.965 62.300 -0.147 0.000 1.048 113 V CB -1.088 30.545 31.823 -0.316 0.000 0.666 113 V HN 0.612 nan 8.190 nan 0.000 0.456 114 A N -0.075 122.758 122.820 0.021 0.000 1.873 114 A HA -0.145 4.172 4.320 -0.005 0.000 0.215 114 A C 2.199 179.746 177.584 -0.063 0.000 1.186 114 A CA 1.717 53.800 52.037 0.077 0.000 0.616 114 A CB -0.546 18.586 19.000 0.221 0.000 0.823 114 A HN 0.478 nan 8.150 nan 0.000 0.442 115 L N -0.623 120.497 121.223 -0.171 0.000 2.042 115 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 115 L C 2.691 179.378 176.870 -0.305 0.000 1.076 115 L CA 1.588 56.142 54.840 -0.477 0.000 0.749 115 L CB -0.460 41.313 42.059 -0.478 0.000 0.893 115 L HN 0.300 nan 8.230 nan 0.000 0.432 116 K N -0.215 120.108 120.400 -0.130 0.000 2.044 116 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 116 K C 2.093 178.591 176.600 -0.171 0.000 1.049 116 K CA 1.752 57.959 56.287 -0.133 0.000 0.927 116 K CB -0.278 32.102 32.500 -0.200 0.000 0.713 116 K HN 0.442 nan 8.250 nan 0.000 0.443 117 H N -0.098 118.997 119.070 0.041 0.000 2.512 117 H HA 0.059 4.612 4.556 -0.005 0.000 0.279 117 H C 2.207 177.539 175.328 0.007 0.000 0.999 117 H CA 0.457 56.521 56.048 0.026 0.000 1.283 117 H CB 0.099 29.873 29.762 0.020 0.000 1.421 117 H HN 0.114 nan 8.280 nan 0.000 0.554 118 L N -0.611 120.626 121.223 0.023 0.000 2.056 118 L HA -0.159 4.178 4.340 -0.005 0.000 0.207 118 L C 2.073 178.970 176.870 0.046 0.000 1.078 118 L CA 0.800 55.609 54.840 -0.052 0.000 0.749 118 L CB -0.185 41.718 42.059 -0.261 0.000 0.901 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 W N 0.262 121.580 121.300 0.031 0.000 2.905 119 W HA 0.004 4.661 4.660 -0.006 0.000 0.251 119 W C 2.198 178.716 176.519 -0.003 0.000 1.305 119 W CA 0.291 57.638 57.345 0.002 0.000 1.465 119 W CB -0.387 29.054 29.460 -0.031 0.000 1.122 119 W HN 0.300 nan 8.180 nan 0.000 0.659 120 E N -0.443 119.880 120.200 0.204 0.000 2.250 120 E HA -0.078 4.269 4.350 -0.005 0.000 0.192 120 E C 2.157 178.825 176.600 0.112 0.000 0.986 120 E CA 0.571 57.049 56.400 0.129 0.000 0.849 120 E CB 0.052 29.823 29.700 0.119 0.000 0.797 120 E HN -0.045 nan 8.360 nan 0.000 0.482 121 V N 1.367 121.355 119.914 0.123 0.000 2.302 121 V HA -0.107 4.010 4.120 -0.005 0.000 0.243 121 V C 0.793 176.942 176.094 0.092 0.000 1.036 121 V CA 1.210 63.566 62.300 0.092 0.000 1.020 121 V CB -0.123 31.748 31.823 0.081 0.000 0.657 121 V HN 0.181 nan 8.190 nan 0.000 0.453 122 N N -0.472 118.304 118.700 0.127 0.000 2.690 122 N HA 0.294 5.031 4.740 -0.005 0.000 0.255 122 N C -2.213 173.412 175.510 0.191 0.000 1.195 122 N CA -1.741 51.385 53.050 0.127 0.000 0.790 122 N CB 1.787 40.342 38.487 0.113 0.000 1.216 122 N HN -0.054 nan 8.380 nan 0.000 0.528 123 P HA -0.178 nan 4.420 nan 0.000 0.218 123 P C 0.484 177.799 177.300 0.026 0.000 1.146 123 P CA 1.274 64.420 63.100 0.078 0.000 0.820 123 P CB 0.317 32.022 31.700 0.007 0.000 0.778 124 K N -1.414 119.028 120.400 0.069 0.000 2.393 124 K HA 0.108 4.425 4.320 -0.005 0.000 0.193 124 K C 0.739 177.417 176.600 0.130 0.000 1.026 124 K CA -0.331 55.987 56.287 0.051 0.000 1.064 124 K CB -0.651 31.872 32.500 0.039 0.000 0.833 124 K HN 0.190 nan 8.250 nan 0.000 0.521 125 L N 2.462 123.831 121.223 0.242 0.000 2.499 125 L HA 0.017 4.354 4.340 -0.005 0.000 0.273 125 L C 0.274 177.369 176.870 0.376 0.000 1.195 125 L CA 0.330 55.335 54.840 0.275 0.000 0.882 125 L CB 0.276 42.487 42.059 0.253 0.000 1.133 125 L HN 0.046 nan 8.230 nan 0.000 0.483 126 R N 4.261 124.904 120.500 0.238 0.000 2.312 126 R HA 0.633 4.970 4.340 -0.005 0.000 0.311 126 R C -1.638 174.782 176.300 0.199 0.000 1.004 126 R CA -0.663 55.580 56.100 0.238 0.000 0.902 126 R CB 1.030 31.417 30.300 0.145 0.000 1.073 126 R HN 0.601 nan 8.270 nan 0.000 0.457 127 V N 3.982 124.031 119.914 0.225 0.000 2.540 127 V HA 0.321 4.438 4.120 -0.005 0.000 0.302 127 V C -0.587 175.589 176.094 0.137 0.000 1.035 127 V CA -0.808 61.566 62.300 0.122 0.000 0.873 127 V CB 1.768 33.595 31.823 0.008 0.000 0.992 127 V HN 0.823 nan 8.190 nan 0.000 0.428 128 E N 4.167 124.447 120.200 0.133 0.000 2.151 128 E HA 0.635 4.983 4.350 -0.005 0.000 0.275 128 E C -1.469 175.233 176.600 0.169 0.000 0.936 128 E CA -0.642 55.860 56.400 0.170 0.000 0.777 128 E CB 2.171 32.041 29.700 0.283 0.000 1.108 128 E HN 0.492 nan 8.360 nan 0.000 0.401 129 I N 4.118 124.727 120.570 0.065 0.000 2.439 129 I HA 0.245 4.412 4.170 -0.005 0.000 0.285 129 I C -0.913 175.119 176.117 -0.142 0.000 1.021 129 I CA -0.466 60.838 61.300 0.007 0.000 1.091 129 I CB 1.207 39.222 38.000 0.026 0.000 1.242 129 I HN 0.418 nan 8.210 nan 0.000 0.439 130 I N 4.754 125.177 120.570 -0.244 0.000 2.359 130 I HA 0.408 4.575 4.170 -0.005 0.000 0.284 130 I C 0.266 176.140 176.117 -0.406 0.000 1.018 130 I CA -0.133 60.895 61.300 -0.453 0.000 1.173 130 I CB 1.047 38.608 38.000 -0.731 0.000 1.326 130 I HN 0.516 nan 8.210 nan 0.000 0.462 131 S N 6.005 121.451 115.700 -0.422 0.000 2.739 131 S HA 0.856 5.323 4.470 -0.005 0.000 0.306 131 S C -1.008 173.227 174.600 -0.609 0.000 1.115 131 S CA -0.244 57.783 58.200 -0.289 0.000 0.985 131 S CB 1.273 64.482 63.200 0.016 0.000 1.133 131 S HN 0.245 nan 8.310 nan 0.000 0.541 132 F N 0.888 120.858 119.950 0.033 0.000 2.578 132 F HA 0.699 5.223 4.527 -0.005 0.000 0.311 132 F C -0.249 175.578 175.800 0.045 0.000 1.094 132 F CA -0.614 57.399 58.000 0.022 0.000 0.923 132 F CB 2.172 41.185 39.000 0.021 0.000 1.230 132 F HN 0.530 nan 8.300 nan 0.000 0.450 133 E N 1.275 121.603 120.200 0.212 0.000 2.388 133 E HA 0.283 4.630 4.350 -0.005 0.000 0.289 133 E C -0.869 175.815 176.600 0.141 0.000 0.944 133 E CA -0.720 55.785 56.400 0.174 0.000 0.792 133 E CB 1.452 31.273 29.700 0.203 0.000 1.239 133 E HN 0.625 nan 8.360 nan 0.000 0.412 134 K N 2.784 123.265 120.400 0.135 0.000 2.358 134 K HA 0.322 4.639 4.320 -0.005 0.000 0.200 134 K C 0.258 176.940 176.600 0.137 0.000 1.030 134 K CA -0.049 56.312 56.287 0.123 0.000 1.097 134 K CB 0.742 33.309 32.500 0.113 0.000 0.862 134 K HN 0.270 nan 8.250 nan 0.000 0.534 135 E N 1.529 121.830 120.200 0.169 0.000 3.909 135 E HA 0.129 4.476 4.350 -0.005 0.000 0.236 135 E C -1.370 175.343 176.600 0.188 0.000 1.222 135 E CA -0.567 55.943 56.400 0.183 0.000 1.205 135 E CB 0.532 30.389 29.700 0.262 0.000 1.249 135 E HN 0.172 nan 8.360 nan 0.000 0.411 136 L N 2.536 123.850 121.223 0.152 0.000 2.499 136 L HA 0.179 4.516 4.340 -0.005 0.000 0.273 136 L C -0.833 176.096 176.870 0.099 0.000 1.195 136 L CA 0.246 55.188 54.840 0.170 0.000 0.882 136 L CB 0.415 42.545 42.059 0.118 0.000 1.133 136 L HN 0.387 nan 8.230 nan 0.000 0.483 137 L N 5.509 126.757 121.223 0.043 0.000 2.399 137 L HA 0.347 4.684 4.340 -0.005 0.000 0.266 137 L C 1.276 177.959 176.870 -0.312 0.000 1.114 137 L CA 0.107 54.799 54.840 -0.246 0.000 0.804 137 L CB 0.953 42.659 42.059 -0.588 0.000 1.146 137 L HN 0.591 nan 8.230 nan 0.000 0.451 138 K N 0.570 120.812 120.400 -0.263 0.000 2.128 138 K HA 0.142 4.459 4.320 -0.005 0.000 0.202 138 K C -0.113 176.361 176.600 -0.211 0.000 1.050 138 K CA 0.674 56.880 56.287 -0.134 0.000 0.966 138 K CB 0.202 32.656 32.500 -0.077 0.000 0.759 138 K HN 0.430 nan 8.250 nan 0.000 0.454 139 E N 0.726 120.692 120.200 -0.390 0.000 2.158 139 E HA 0.332 4.679 4.350 -0.005 0.000 0.271 139 E C -0.919 175.390 176.600 -0.485 0.000 0.911 139 E CA -0.516 55.709 56.400 -0.293 0.000 0.767 139 E CB 0.991 30.597 29.700 -0.156 0.000 1.120 139 E HN -0.099 nan 8.360 nan 0.000 0.405 140 F N 2.246 122.192 119.950 -0.007 0.000 2.520 140 F HA 0.414 4.938 4.527 -0.003 0.000 0.322 140 F C -1.902 173.931 175.800 0.055 0.000 1.103 140 F CA -2.465 55.544 58.000 0.014 0.000 0.926 140 F CB 1.173 40.210 39.000 0.061 0.000 1.154 140 F HN 0.117 nan 8.300 nan 0.000 0.453 141 P HA 0.207 nan 4.420 nan 0.000 0.276 141 P C -0.693 176.826 177.300 0.366 0.000 1.230 141 P CA -0.148 63.088 63.100 0.227 0.000 0.776 141 P CB 0.555 32.365 31.700 0.182 0.000 0.888 142 I N 3.770 124.496 120.570 0.260 0.000 2.331 142 I HA 0.176 4.343 4.170 -0.005 0.000 0.292 142 I C 0.733 177.000 176.117 0.250 0.000 0.998 142 I CA -0.755 60.725 61.300 0.299 0.000 1.267 142 I CB 0.416 38.498 38.000 0.136 0.000 1.386 142 I HN 0.282 nan 8.210 nan 0.000 0.476 143 L N 7.932 129.333 121.223 0.298 0.000 2.615 143 L HA -0.009 4.329 4.340 -0.005 0.000 0.284 143 L C -1.829 175.070 176.870 0.049 0.000 1.237 143 L CA -1.010 53.793 54.840 -0.061 0.000 0.905 143 L CB -0.274 41.575 42.059 -0.349 0.000 1.149 143 L HN 0.286 nan 8.230 nan 0.000 0.499 144 P HA -0.050 nan 4.420 nan 0.000 0.269 144 P C -0.203 177.148 177.300 0.085 0.000 1.211 144 P CA 0.035 63.172 63.100 0.061 0.000 0.781 144 P CB 0.434 32.168 31.700 0.058 0.000 0.877 145 E N 2.185 122.412 120.200 0.045 0.000 2.392 145 E HA 0.043 4.390 4.350 -0.005 0.000 0.259 145 E C -1.298 175.282 176.600 -0.033 0.000 1.108 145 E CA -1.315 55.085 56.400 0.001 0.000 0.916 145 E CB -0.175 29.517 29.700 -0.014 0.000 0.989 145 E HN 0.302 nan 8.360 nan 0.000 0.432 146 P HA -0.128 nan 4.420 nan 0.000 0.219 146 P C 0.582 177.634 177.300 -0.413 0.000 1.146 146 P CA 1.351 64.230 63.100 -0.367 0.000 0.808 146 P CB -0.025 31.314 31.700 -0.601 0.000 0.779 147 Y N -1.092 119.166 120.300 -0.069 0.000 2.519 147 Y HA 0.081 4.628 4.550 -0.005 0.000 0.287 147 Y C 2.640 178.534 175.900 -0.011 0.000 1.128 147 Y CA -0.028 58.025 58.100 -0.079 0.000 1.282 147 Y CB -0.515 37.848 38.460 -0.162 0.000 1.027 147 Y HN -0.197 nan 8.280 nan 0.000 0.551 148 R N 1.733 122.299 120.500 0.110 0.000 2.113 148 R HA -0.245 4.092 4.340 -0.005 0.000 0.244 148 R C 1.397 177.756 176.300 0.099 0.000 1.142 148 R CA 2.398 58.562 56.100 0.107 0.000 0.953 148 R CB -0.245 30.090 30.300 0.058 0.000 0.860 148 R HN 0.525 nan 8.270 nan 0.000 0.438 149 E N -0.175 120.060 120.200 0.060 0.000 2.028 149 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 149 E C 2.118 178.786 176.600 0.114 0.000 0.988 149 E CA 1.233 57.667 56.400 0.057 0.000 0.799 149 E CB -0.390 29.313 29.700 0.005 0.000 0.755 149 E HN 0.253 nan 8.360 nan 0.000 0.447 150 I N 1.262 121.902 120.570 0.116 0.000 2.226 150 I HA -0.282 3.886 4.170 -0.005 0.000 0.245 150 I C 2.362 178.651 176.117 0.287 0.000 1.100 150 I CA 1.707 63.122 61.300 0.191 0.000 1.374 150 I CB -0.324 37.769 38.000 0.155 0.000 1.057 150 I HN 0.181 nan 8.210 nan 0.000 0.413 151 H N -0.142 118.993 119.070 0.108 0.000 2.321 151 H HA -0.218 4.335 4.556 -0.005 0.000 0.300 151 H C 2.187 177.547 175.328 0.053 0.000 1.087 151 H CA 1.830 57.911 56.048 0.056 0.000 1.319 151 H CB 0.146 29.902 29.762 -0.010 0.000 1.379 151 H HN 0.478 nan 8.280 nan 0.000 0.501 152 E N -0.070 120.125 120.200 -0.009 0.000 2.077 152 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 152 E C 2.049 178.634 176.600 -0.024 0.000 0.989 152 E CA 1.139 57.479 56.400 -0.101 0.000 0.800 152 E CB -0.270 29.418 29.700 -0.020 0.000 0.746 152 E HN 0.457 nan 8.360 nan 0.000 0.452 153 F N 0.565 120.480 119.950 -0.058 0.000 2.202 153 F HA -0.203 4.321 4.527 -0.005 0.000 0.301 153 F C 1.804 177.554 175.800 -0.082 0.000 1.082 153 F CA 1.071 59.038 58.000 -0.055 0.000 1.313 153 F CB -0.055 38.951 39.000 0.011 0.000 1.024 153 F HN 0.120 nan 8.300 nan 0.000 0.495 154 L N 0.079 121.313 121.223 0.018 0.000 2.068 154 L HA -0.023 4.314 4.340 -0.005 0.000 0.204 154 L C 1.999 178.761 176.870 -0.180 0.000 1.076 154 L CA 1.571 56.375 54.840 -0.060 0.000 0.753 154 L CB -0.672 41.481 42.059 0.157 0.000 0.910 154 L HN 0.164 nan 8.230 nan 0.000 0.439 155 L N -0.487 120.602 121.223 -0.223 0.000 2.265 155 L HA -0.155 4.182 4.340 -0.005 0.000 0.215 155 L C 2.058 178.775 176.870 -0.256 0.000 1.117 155 L CA 0.955 55.610 54.840 -0.309 0.000 0.782 155 L CB -0.601 41.163 42.059 -0.493 0.000 0.914 155 L HN 0.364 nan 8.230 nan 0.000 0.441 156 E N 0.042 120.077 120.200 -0.274 0.000 2.482 156 E HA -0.076 4.272 4.350 -0.005 0.000 0.196 156 E C 1.391 177.792 176.600 -0.333 0.000 1.047 156 E CA 0.310 56.552 56.400 -0.264 0.000 0.869 156 E CB 0.143 29.685 29.700 -0.263 0.000 0.836 156 E HN 0.433 nan 8.360 nan 0.000 0.520 157 R N 0.489 120.745 120.500 -0.407 0.000 2.543 157 R HA 0.148 4.486 4.340 -0.005 0.000 0.323 157 R C -0.183 175.975 176.300 -0.238 0.000 1.002 157 R CA -0.213 55.636 56.100 -0.418 0.000 1.106 157 R CB 0.944 30.764 30.300 -0.800 0.000 1.280 157 R HN -0.091 nan 8.270 nan 0.000 0.549 158 V N 2.207 121.980 119.914 -0.234 0.000 2.928 158 V HA -0.052 4.065 4.120 -0.005 0.000 0.307 158 V C -1.300 174.686 176.094 -0.180 0.000 1.105 158 V CA -0.214 61.932 62.300 -0.257 0.000 1.223 158 V CB 0.275 31.938 31.823 -0.266 0.000 0.930 158 V HN 0.321 nan 8.190 nan 0.000 0.499 159 P HA -0.201 nan 4.420 nan 0.000 0.139 159 P C -0.094 177.128 177.300 -0.131 0.000 0.578 159 P CA 1.873 64.865 63.100 -0.180 0.000 0.521 159 P CB -0.182 31.445 31.700 -0.122 0.000 0.352 160 E N -2.801 117.351 120.200 -0.079 0.000 2.354 160 E HA 0.567 4.914 4.350 -0.005 0.000 0.283 160 E C -1.543 175.098 176.600 0.068 0.000 0.938 160 E CA -0.736 55.645 56.400 -0.032 0.000 0.777 160 E CB 2.076 31.749 29.700 -0.046 0.000 1.222 160 E HN -0.006 nan 8.360 nan 0.000 0.423 161 Y N 1.423 121.671 120.300 -0.087 0.000 2.521 161 Y HA 0.305 4.852 4.550 -0.004 0.000 0.328 161 Y C -1.860 174.020 175.900 -0.033 0.000 1.151 161 Y CA -0.623 57.436 58.100 -0.069 0.000 1.054 161 Y CB 1.667 40.070 38.460 -0.096 0.000 1.338 161 Y HN 0.348 nan 8.280 nan 0.000 0.453 162 E N 4.147 123.783 120.200 -0.941 0.000 2.402 162 E HA 0.433 4.780 4.350 -0.005 0.000 0.244 162 E C -0.404 175.704 176.600 -0.820 0.000 0.945 162 E CA -0.249 55.738 56.400 -0.688 0.000 0.774 162 E CB 1.546 31.060 29.700 -0.311 0.000 1.296 162 E HN 0.899 nan 8.360 nan 0.000 0.414 163 G N 1.383 109.767 108.800 -0.693 0.000 2.702 163 G HA2 0.255 4.212 3.960 -0.005 0.000 0.254 163 G HA3 0.255 4.212 3.960 -0.005 0.000 0.254 163 G C 0.704 175.567 174.900 -0.062 0.000 1.380 163 G CA -0.340 44.614 45.100 -0.242 0.000 1.042 163 G HN 0.379 nan 8.290 nan 0.000 0.557 164 E N -1.217 118.996 120.200 0.022 0.000 2.276 164 E HA 0.097 4.444 4.350 -0.005 0.000 0.193 164 E C 1.857 178.497 176.600 0.067 0.000 0.983 164 E CA 0.057 56.470 56.400 0.022 0.000 0.861 164 E CB 0.205 29.908 29.700 0.006 0.000 0.817 164 E HN 0.354 nan 8.360 nan 0.000 0.485 165 R N -0.041 120.526 120.500 0.112 0.000 2.282 165 R HA 0.311 4.648 4.340 -0.005 0.000 0.195 165 R C -0.073 176.486 176.300 0.432 0.000 0.909 165 R CA -0.079 56.149 56.100 0.214 0.000 1.039 165 R CB 0.567 30.864 30.300 -0.004 0.000 1.015 165 R HN 0.114 nan 8.270 nan 0.000 0.513 166 L N -0.618 120.828 121.223 0.372 0.000 2.409 166 L HA 0.410 4.747 4.340 -0.005 0.000 0.262 166 L C -1.151 175.833 176.870 0.189 0.000 0.992 166 L CA -0.397 54.683 54.840 0.399 0.000 0.817 166 L CB 2.562 45.014 42.059 0.655 0.000 1.350 166 L HN -0.216 nan 8.230 nan 0.000 0.411 167 S N 4.361 120.156 115.700 0.158 0.000 2.312 167 S HA 0.445 4.912 4.470 -0.005 0.000 0.173 167 S C -1.077 173.559 174.600 0.059 0.000 1.488 167 S CA -0.515 57.716 58.200 0.053 0.000 1.239 167 S CB 0.017 63.241 63.200 0.040 0.000 1.215 167 S HN 0.691 nan 8.310 nan 0.000 0.438 168 L N 3.622 124.905 121.223 0.100 0.000 2.375 168 L HA 0.693 5.030 4.340 -0.005 0.000 0.271 168 L C -0.448 176.397 176.870 -0.041 0.000 1.107 168 L CA -0.335 54.535 54.840 0.051 0.000 0.806 168 L CB 0.981 43.105 42.059 0.109 0.000 1.146 168 L HN 0.628 nan 8.230 nan 0.000 0.447 169 K N 3.703 124.031 120.400 -0.120 0.000 2.670 169 K HA 0.336 4.653 4.320 -0.005 0.000 0.274 169 K C -2.077 174.372 176.600 -0.252 0.000 1.068 169 K CA -0.568 55.612 56.287 -0.178 0.000 0.967 169 K CB 1.569 33.948 32.500 -0.201 0.000 1.297 169 K HN 0.391 nan 8.250 nan 0.000 0.477 170 V N 5.946 125.709 119.914 -0.252 0.000 2.350 170 V HA 0.356 4.473 4.120 -0.005 0.000 0.276 170 V C -0.053 175.903 176.094 -0.231 0.000 1.028 170 V CA -0.734 61.392 62.300 -0.289 0.000 0.860 170 V CB 1.158 32.759 31.823 -0.369 0.000 0.990 170 V HN 0.624 nan 8.190 nan 0.000 0.453 171 L N 6.490 127.555 121.223 -0.263 0.000 2.261 171 L HA 0.458 4.795 4.340 -0.005 0.000 0.289 171 L C -0.186 176.676 176.870 -0.014 0.000 1.059 171 L CA -0.282 54.475 54.840 -0.140 0.000 0.816 171 L CB 0.629 42.593 42.059 -0.158 0.000 1.191 171 L HN 0.430 nan 8.230 nan 0.000 0.431 172 L N 3.717 124.938 121.223 -0.003 0.000 2.380 172 L HA 0.694 5.031 4.340 -0.005 0.000 0.273 172 L C 0.940 177.853 176.870 0.070 0.000 1.138 172 L CA 0.083 54.945 54.840 0.036 0.000 0.832 172 L CB 0.754 42.823 42.059 0.016 0.000 1.124 172 L HN 0.879 nan 8.230 nan 0.000 0.454 173 G N 2.175 111.029 108.800 0.090 0.000 2.373 173 G HA2 -0.163 3.795 3.960 -0.005 0.000 0.634 173 G HA3 -0.163 3.795 3.960 -0.005 0.000 0.634 173 G C -1.302 173.662 174.900 0.107 0.000 1.267 173 G CA -0.812 44.342 45.100 0.091 0.000 1.008 173 G HN 0.600 nan 8.290 nan 0.000 0.497 174 D N 0.910 121.363 120.400 0.088 0.000 2.417 174 D HA 0.470 5.107 4.640 -0.005 0.000 0.250 174 D C 1.634 177.979 176.300 0.074 0.000 1.166 174 D CA 0.756 54.794 54.000 0.063 0.000 0.881 174 D CB 1.351 42.181 40.800 0.050 0.000 1.164 174 D HN 0.933 nan 8.370 nan 0.000 0.467 175 A N 5.450 128.275 122.820 0.007 0.000 1.978 175 A HA -0.205 4.112 4.320 -0.005 0.000 0.220 175 A C 2.088 179.707 177.584 0.059 0.000 1.170 175 A CA 1.127 53.126 52.037 -0.064 0.000 0.636 175 A CB -0.163 18.644 19.000 -0.321 0.000 0.810 175 A HN 0.702 nan 8.150 nan 0.000 0.448 176 R N -0.389 120.153 120.500 0.070 0.000 2.127 176 R HA -0.133 4.204 4.340 -0.005 0.000 0.238 176 R C 1.984 178.365 176.300 0.135 0.000 1.134 176 R CA 1.761 57.970 56.100 0.182 0.000 0.975 176 R CB -0.188 30.173 30.300 0.102 0.000 0.865 176 R HN 0.554 nan 8.270 nan 0.000 0.447 177 K N -0.390 120.074 120.400 0.106 0.000 2.108 177 K HA 0.093 4.411 4.320 -0.005 0.000 0.204 177 K C 1.941 178.615 176.600 0.122 0.000 1.036 177 K CA 0.125 56.472 56.287 0.100 0.000 0.965 177 K CB 0.084 32.635 32.500 0.086 0.000 0.804 177 K HN -0.111 nan 8.250 nan 0.000 0.454 178 R N 1.308 121.904 120.500 0.161 0.000 2.261 178 R HA -0.109 4.229 4.340 -0.005 0.000 0.236 178 R C 2.052 178.548 176.300 0.327 0.000 1.141 178 R CA 0.972 57.210 56.100 0.230 0.000 1.001 178 R CB -0.773 29.709 30.300 0.303 0.000 0.866 178 R HN 0.365 nan 8.270 nan 0.000 0.468 179 I N 0.611 121.335 120.570 0.256 0.000 2.876 179 I HA -0.137 4.030 4.170 -0.005 0.000 0.264 179 I C 1.471 177.671 176.117 0.139 0.000 1.204 179 I CA 0.837 62.277 61.300 0.233 0.000 1.485 179 I CB 0.118 38.060 38.000 -0.097 0.000 1.103 179 I HN -0.086 nan 8.210 nan 0.000 0.446 180 K N 1.277 121.737 120.400 0.100 0.000 2.147 180 K HA -0.206 4.112 4.320 -0.005 0.000 0.205 180 K C 1.457 178.100 176.600 0.072 0.000 1.049 180 K CA 1.598 57.927 56.287 0.070 0.000 0.936 180 K CB -0.379 32.158 32.500 0.063 0.000 0.722 180 K HN 0.650 nan 8.250 nan 0.000 0.446 181 E N 0.508 120.758 120.200 0.084 0.000 2.445 181 E HA 0.052 4.400 4.350 -0.005 0.000 0.189 181 E C -0.434 176.198 176.600 0.054 0.000 1.069 181 E CA -0.117 56.319 56.400 0.061 0.000 0.871 181 E CB 0.251 29.982 29.700 0.050 0.000 0.991 181 E HN -0.215 nan 8.360 nan 0.000 0.481 182 V N 1.767 121.730 119.914 0.081 0.000 2.383 182 V HA 0.306 4.423 4.120 -0.005 0.000 0.275 182 V C -0.164 175.983 176.094 0.089 0.000 1.036 182 V CA -0.358 61.981 62.300 0.066 0.000 0.889 182 V CB 0.998 32.891 31.823 0.116 0.000 0.985 182 V HN 0.244 nan 8.190 nan 0.000 0.459 183 E N 3.159 123.409 120.200 0.083 0.000 2.416 183 E HA 0.459 4.806 4.350 -0.005 0.000 0.273 183 E C -0.385 176.299 176.600 0.141 0.000 0.935 183 E CA -0.980 55.481 56.400 0.103 0.000 0.784 183 E CB 1.501 31.240 29.700 0.065 0.000 1.301 183 E HN 0.644 nan 8.360 nan 0.000 0.454 184 N N 0.345 119.118 118.700 0.122 0.000 2.714 184 N HA -0.240 4.497 4.740 -0.005 0.000 0.250 184 N C -0.972 174.647 175.510 0.182 0.000 1.117 184 N CA 0.981 54.098 53.050 0.112 0.000 0.719 184 N CB -1.199 37.342 38.487 0.089 0.000 1.081 184 N HN 0.324 nan 8.380 nan 0.000 0.557 185 F N 1.364 121.325 119.950 0.018 0.000 2.403 185 F HA 0.372 4.897 4.527 -0.005 0.000 0.355 185 F C -0.166 175.650 175.800 0.027 0.000 1.119 185 F CA -0.812 57.201 58.000 0.020 0.000 1.007 185 F CB 0.962 39.977 39.000 0.024 0.000 1.194 185 F HN -0.268 nan 8.300 nan 0.000 0.443 186 K N 5.590 125.754 120.400 -0.394 0.000 2.464 186 K HA 0.535 4.852 4.320 -0.005 0.000 0.252 186 K C -0.444 175.895 176.600 -0.435 0.000 1.000 186 K CA -0.456 55.671 56.287 -0.266 0.000 0.951 186 K CB 1.500 33.909 32.500 -0.152 0.000 1.183 186 K HN 0.637 nan 8.250 nan 0.000 0.445 187 A N 2.364 124.983 122.820 -0.335 0.000 2.425 187 A HA 0.123 4.440 4.320 -0.005 0.000 0.249 187 A C 0.598 178.117 177.584 -0.109 0.000 1.084 187 A CA -0.092 51.786 52.037 -0.266 0.000 0.781 187 A CB 0.246 19.229 19.000 -0.029 0.000 1.019 187 A HN 0.595 nan 8.150 nan 0.000 0.490 188 D N 0.519 120.861 120.400 -0.096 0.000 2.323 188 D HA 0.280 4.917 4.640 -0.005 0.000 0.209 188 D C 0.469 176.814 176.300 0.076 0.000 0.973 188 D CA 1.601 55.600 54.000 -0.000 0.000 0.874 188 D CB 0.302 41.098 40.800 -0.006 0.000 0.930 188 D HN 0.693 nan 8.370 nan 0.000 0.521 189 A N 0.263 123.087 122.820 0.008 0.000 2.540 189 A HA 0.493 4.810 4.320 -0.005 0.000 0.297 189 A C -1.264 176.277 177.584 -0.072 0.000 1.056 189 A CA -0.554 51.497 52.037 0.024 0.000 0.700 189 A CB 1.777 20.749 19.000 -0.047 0.000 1.280 189 A HN -0.102 nan 8.150 nan 0.000 0.398 190 V N 2.850 122.802 119.914 0.063 0.000 2.350 190 V HA 0.331 4.448 4.120 -0.005 0.000 0.285 190 V C -0.671 175.488 176.094 0.109 0.000 1.014 190 V CA -0.079 62.254 62.300 0.056 0.000 0.831 190 V CB 0.787 32.714 31.823 0.174 0.000 1.000 190 V HN 0.764 nan 8.190 nan 0.000 0.433 191 F N 3.984 123.941 119.950 0.011 0.000 2.515 191 F HA 0.247 4.771 4.527 -0.005 0.000 0.353 191 F C 0.873 176.637 175.800 -0.059 0.000 1.213 191 F CA -0.481 57.540 58.000 0.034 0.000 1.194 191 F CB 0.093 39.054 39.000 -0.064 0.000 1.488 191 F HN 0.604 nan 8.300 nan 0.000 0.619 192 H N 2.799 121.808 119.070 -0.101 0.000 3.109 192 H HA 0.021 4.575 4.556 -0.004 0.000 0.266 192 H C -0.184 175.148 175.328 0.007 0.000 1.334 192 H CA 0.063 55.971 56.048 -0.234 0.000 1.456 192 H CB 0.052 29.435 29.762 -0.633 0.000 1.587 192 H HN 0.342 nan 8.280 nan 0.000 0.500 193 D N 4.071 124.453 120.400 -0.031 0.000 3.018 193 D HA 0.231 4.868 4.640 -0.005 0.000 0.331 193 D C -0.225 176.047 176.300 -0.047 0.000 1.334 193 D CA -0.288 53.793 54.000 0.134 0.000 0.900 193 D CB -0.271 40.443 40.800 -0.144 0.000 1.059 193 D HN 0.641 nan 8.370 nan 0.000 0.498 194 A N 0.527 123.308 122.820 -0.065 0.000 2.259 194 A HA 0.527 4.844 4.320 -0.005 0.000 0.278 194 A C 0.181 177.924 177.584 0.265 0.000 1.107 194 A CA -0.393 51.569 52.037 -0.125 0.000 0.828 194 A CB 0.306 19.075 19.000 -0.385 0.000 1.111 194 A HN 0.288 nan 8.150 nan 0.000 0.498 195 F N 0.174 120.176 119.950 0.087 0.000 2.480 195 F HA 0.235 4.759 4.527 -0.006 0.000 0.319 195 F C 1.695 177.684 175.800 0.314 0.000 1.230 195 F CA 0.964 59.002 58.000 0.064 0.000 1.285 195 F CB 0.533 39.338 39.000 -0.325 0.000 1.208 195 F HN 0.538 nan 8.300 nan 0.000 0.579 196 S N 2.288 118.227 115.700 0.399 0.000 2.810 196 S HA -0.058 4.410 4.470 -0.005 0.000 0.329 196 S C -1.497 173.029 174.600 -0.123 0.000 1.231 196 S CA -1.046 57.203 58.200 0.081 0.000 1.042 196 S CB 0.409 63.642 63.200 0.055 0.000 0.756 196 S HN 0.319 nan 8.310 nan 0.000 0.504 197 P HA -0.190 nan 4.420 nan 0.000 0.219 197 P C 0.689 177.861 177.300 -0.213 0.000 1.158 197 P CA 1.915 64.576 63.100 -0.730 0.000 0.895 197 P CB -0.093 30.974 31.700 -1.056 0.000 0.792 198 Y N -1.243 118.915 120.300 -0.235 0.000 2.439 198 Y HA -0.098 4.449 4.550 -0.005 0.000 0.292 198 Y C 2.089 177.937 175.900 -0.087 0.000 1.130 198 Y CA 0.080 58.079 58.100 -0.169 0.000 1.254 198 Y CB -0.157 38.187 38.460 -0.194 0.000 1.000 198 Y HN -0.089 nan 8.280 nan 0.000 0.554 199 K N -0.095 120.381 120.400 0.126 0.000 2.323 199 K HA 0.003 4.320 4.320 -0.005 0.000 0.197 199 K C 0.178 176.909 176.600 0.217 0.000 1.043 199 K CA 0.570 56.940 56.287 0.140 0.000 0.997 199 K CB -0.088 32.557 32.500 0.241 0.000 0.807 199 K HN 0.283 nan 8.250 nan 0.000 0.497 200 N N 0.628 119.484 118.700 0.260 0.000 2.672 200 N HA 0.117 4.854 4.740 -0.005 0.000 0.295 200 N C -2.339 173.369 175.510 0.330 0.000 1.924 200 N CA -1.270 51.979 53.050 0.331 0.000 0.851 200 N CB 0.886 39.586 38.487 0.354 0.000 1.281 200 N HN -0.234 nan 8.380 nan 0.000 0.494 201 P HA -0.224 nan 4.420 nan 0.000 0.215 201 P C 0.675 178.067 177.300 0.152 0.000 1.163 201 P CA 1.608 64.817 63.100 0.182 0.000 0.894 201 P CB 0.160 31.904 31.700 0.073 0.000 0.791 202 E N -0.506 119.723 120.200 0.049 0.000 2.333 202 E HA -0.153 4.194 4.350 -0.005 0.000 0.200 202 E C 1.582 178.031 176.600 -0.250 0.000 1.010 202 E CA 0.948 57.320 56.400 -0.047 0.000 0.841 202 E CB -1.278 28.384 29.700 -0.063 0.000 0.757 202 E HN 0.321 nan 8.360 nan 0.000 0.508 203 L N -1.671 119.355 121.223 -0.328 0.000 2.640 203 L HA 0.213 4.550 4.340 -0.005 0.000 0.230 203 L C 0.451 177.098 176.870 -0.372 0.000 1.123 203 L CA -0.036 54.336 54.840 -0.780 0.000 0.900 203 L CB 0.060 41.590 42.059 -0.882 0.000 1.146 203 L HN 0.211 nan 8.230 nan 0.000 0.484 204 W N -0.941 120.408 121.300 0.081 0.000 2.599 204 W HA 0.253 4.910 4.660 -0.006 0.000 0.396 204 W C 0.757 177.305 176.519 0.048 0.000 0.944 204 W CA -0.344 57.056 57.345 0.090 0.000 2.042 204 W CB 0.455 29.915 29.460 0.001 0.000 1.184 204 W HN -0.255 nan 8.180 nan 0.000 0.604 205 T N 1.550 116.265 114.554 0.268 0.000 2.913 205 T HA 0.116 4.463 4.350 -0.005 0.000 0.287 205 T C 1.369 176.169 174.700 0.167 0.000 1.008 205 T CA -0.329 61.888 62.100 0.196 0.000 1.067 205 T CB 1.241 70.216 68.868 0.178 0.000 0.996 205 T HN 0.047 nan 8.240 nan 0.000 0.513 206 L N 2.562 123.853 121.223 0.112 0.000 2.042 206 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 206 L C 1.881 178.796 176.870 0.074 0.000 1.076 206 L CA 1.883 56.765 54.840 0.071 0.000 0.749 206 L CB -0.240 41.856 42.059 0.062 0.000 0.893 206 L HN 0.771 nan 8.230 nan 0.000 0.432 207 D N -0.677 119.784 120.400 0.101 0.000 2.097 207 D HA -0.237 4.401 4.640 -0.005 0.000 0.197 207 D C 1.933 178.293 176.300 0.100 0.000 0.984 207 D CA 1.348 55.403 54.000 0.092 0.000 0.826 207 D CB -0.232 40.631 40.800 0.104 0.000 0.973 207 D HN 0.324 nan 8.370 nan 0.000 0.460 208 F N 1.779 121.744 119.950 0.025 0.000 2.102 208 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 208 F C 2.128 177.943 175.800 0.025 0.000 1.105 208 F CA 0.751 58.758 58.000 0.011 0.000 1.239 208 F CB -0.289 38.712 39.000 0.000 0.000 0.991 208 F HN -0.188 nan 8.300 nan 0.000 0.474 209 L N -0.034 121.214 121.223 0.042 0.000 2.129 209 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 209 L C 2.821 179.638 176.870 -0.089 0.000 1.087 209 L CA 1.968 56.769 54.840 -0.066 0.000 0.757 209 L CB -1.684 40.325 42.059 -0.083 0.000 0.896 209 L HN 0.331 nan 8.230 nan 0.000 0.434 210 S N -1.044 114.627 115.700 -0.048 0.000 2.368 210 S HA -0.145 4.322 4.470 -0.005 0.000 0.225 210 S C 2.075 176.639 174.600 -0.060 0.000 1.030 210 S CA 1.093 59.283 58.200 -0.017 0.000 0.999 210 S CB -0.135 63.065 63.200 0.001 0.000 0.844 210 S HN 0.395 nan 8.310 nan 0.000 0.459 211 L N 1.255 122.385 121.223 -0.155 0.000 2.012 211 L HA -0.120 4.217 4.340 -0.005 0.000 0.210 211 L C 2.470 179.232 176.870 -0.180 0.000 1.073 211 L CA 1.008 55.734 54.840 -0.190 0.000 0.748 211 L CB -0.673 41.192 42.059 -0.323 0.000 0.891 211 L HN 0.339 nan 8.230 nan 0.000 0.431 212 I N 0.399 120.800 120.570 -0.281 0.000 2.163 212 I HA -0.337 3.830 4.170 -0.005 0.000 0.243 212 I C 2.606 178.771 176.117 0.079 0.000 1.085 212 I CA 1.627 62.867 61.300 -0.100 0.000 1.347 212 I CB -1.075 36.914 38.000 -0.020 0.000 1.044 212 I HN 0.395 nan 8.210 nan 0.000 0.408 213 K N 1.425 121.895 120.400 0.116 0.000 2.074 213 K HA -0.226 4.091 4.320 -0.005 0.000 0.209 213 K C 1.851 178.497 176.600 0.077 0.000 1.048 213 K CA 1.826 58.231 56.287 0.197 0.000 0.926 213 K CB -0.031 32.581 32.500 0.187 0.000 0.713 213 K HN 0.424 nan 8.250 nan 0.000 0.444 214 E N -0.055 120.166 120.200 0.036 0.000 2.204 214 E HA -0.174 4.174 4.350 -0.005 0.000 0.195 214 E C 1.275 177.902 176.600 0.044 0.000 0.990 214 E CA 0.885 57.298 56.400 0.021 0.000 0.821 214 E CB -0.016 29.693 29.700 0.014 0.000 0.750 214 E HN 0.252 nan 8.360 nan 0.000 0.477 215 R N 0.406 120.952 120.500 0.078 0.000 2.586 215 R HA 0.334 4.672 4.340 -0.005 0.000 0.306 215 R C -0.160 176.209 176.300 0.116 0.000 1.079 215 R CA -0.146 56.026 56.100 0.120 0.000 1.083 215 R CB 0.312 30.723 30.300 0.185 0.000 1.306 215 R HN 0.096 nan 8.270 nan 0.000 0.567 216 I N -0.154 120.470 120.570 0.091 0.000 2.545 216 I HA 0.223 4.390 4.170 -0.005 0.000 0.292 216 I C -0.880 175.247 176.117 0.016 0.000 1.040 216 I CA -1.072 60.282 61.300 0.090 0.000 1.068 216 I CB 1.783 39.914 38.000 0.217 0.000 1.251 216 I HN -0.063 nan 8.210 nan 0.000 0.424 217 D N 4.910 125.299 120.400 -0.019 0.000 2.399 217 D HA 0.007 4.644 4.640 -0.005 0.000 0.241 217 D C 1.047 177.318 176.300 -0.049 0.000 1.133 217 D CA 0.478 54.451 54.000 -0.045 0.000 0.890 217 D CB 1.105 41.873 40.800 -0.054 0.000 1.201 217 D HN 0.577 nan 8.370 nan 0.000 0.432 218 E N 1.522 121.679 120.200 -0.073 0.000 2.070 218 E HA -0.212 4.135 4.350 -0.005 0.000 0.197 218 E C 1.119 177.650 176.600 -0.114 0.000 1.004 218 E CA 1.007 57.343 56.400 -0.105 0.000 0.805 218 E CB 0.122 29.767 29.700 -0.092 0.000 0.744 218 E HN 0.364 nan 8.360 nan 0.000 0.451 219 K N 0.644 120.994 120.400 -0.084 0.000 2.487 219 K HA 0.074 4.391 4.320 -0.005 0.000 0.192 219 K C 0.664 177.199 176.600 -0.108 0.000 1.027 219 K CA 0.080 56.313 56.287 -0.089 0.000 1.054 219 K CB 0.190 32.678 32.500 -0.020 0.000 0.824 219 K HN 0.058 nan 8.250 nan 0.000 0.510 220 G N -0.058 108.697 108.800 -0.075 0.000 2.616 220 G HA2 0.248 4.205 3.960 -0.005 0.000 0.268 220 G HA3 0.248 4.205 3.960 -0.005 0.000 0.268 220 G C -1.057 173.795 174.900 -0.080 0.000 1.213 220 G CA -0.308 44.803 45.100 0.018 0.000 0.926 220 G HN 0.053 nan 8.290 nan 0.000 0.523 221 Y N -1.447 118.955 120.300 0.169 0.000 2.376 221 Y HA 0.390 4.937 4.550 -0.005 0.000 0.340 221 Y C -0.588 175.482 175.900 0.284 0.000 0.965 221 Y CA -0.772 57.464 58.100 0.227 0.000 1.078 221 Y CB 1.986 40.551 38.460 0.174 0.000 1.193 221 Y HN 0.684 nan 8.280 nan 0.000 0.452 222 W N 5.024 126.464 121.300 0.234 0.000 2.390 222 W HA 0.717 5.375 4.660 -0.004 0.000 0.312 222 W C -1.690 174.934 176.519 0.175 0.000 1.123 222 W CA -0.648 56.784 57.345 0.145 0.000 1.202 222 W CB 0.931 30.329 29.460 -0.103 0.000 1.251 222 W HN 0.311 nan 8.180 nan 0.000 0.511 223 V N 5.707 125.496 119.914 -0.208 0.000 2.925 223 V HA 0.733 4.850 4.120 -0.005 0.000 0.311 223 V C -0.806 174.936 176.094 -0.586 0.000 1.104 223 V CA -0.594 61.588 62.300 -0.197 0.000 0.954 223 V CB 2.172 34.026 31.823 0.052 0.000 1.022 223 V HN 0.539 nan 8.190 nan 0.000 0.427 224 S N 1.921 117.284 115.700 -0.562 0.000 2.578 224 S HA 0.388 4.856 4.470 -0.005 0.000 0.272 224 S C -0.199 174.080 174.600 -0.536 0.000 1.145 224 S CA -0.084 57.765 58.200 -0.585 0.000 0.835 224 S CB 1.261 64.207 63.200 -0.422 0.000 1.104 224 S HN 0.903 nan 8.310 nan 0.000 0.458 225 Y N 1.339 121.417 120.300 -0.370 0.000 2.457 225 Y HA 0.458 5.005 4.550 -0.004 0.000 0.292 225 Y C 1.100 176.936 175.900 -0.106 0.000 1.125 225 Y CA 0.447 58.410 58.100 -0.229 0.000 1.254 225 Y CB -0.628 37.781 38.460 -0.086 0.000 1.012 225 Y HN 0.400 nan 8.280 nan 0.000 0.555 226 S N 0.929 116.109 115.700 -0.867 0.000 2.580 226 S HA 0.289 4.756 4.470 -0.005 0.000 0.274 226 S C 0.832 175.268 174.600 -0.275 0.000 1.329 226 S CA -0.011 57.828 58.200 -0.601 0.000 1.036 226 S CB 0.345 62.998 63.200 -0.911 0.000 0.919 226 S HN 0.550 nan 8.310 nan 0.000 0.515 227 S N 2.288 117.857 115.700 -0.219 0.000 2.855 227 S HA 0.222 4.689 4.470 -0.005 0.000 0.249 227 S C 0.269 174.764 174.600 -0.174 0.000 1.033 227 S CA -0.400 57.715 58.200 -0.142 0.000 1.038 227 S CB 0.026 63.172 63.200 -0.091 0.000 0.960 227 S HN 0.665 nan 8.310 nan 0.000 0.548 228 S N 1.459 116.995 115.700 -0.274 0.000 2.626 228 S HA 0.111 4.578 4.470 -0.005 0.000 0.303 228 S C 1.241 175.732 174.600 -0.181 0.000 1.256 228 S CA -0.374 57.641 58.200 -0.309 0.000 1.069 228 S CB -0.191 62.720 63.200 -0.483 0.000 0.807 228 S HN 0.565 nan 8.310 nan 0.000 0.500 229 L N 4.676 125.833 121.223 -0.110 0.000 2.131 229 L HA -0.058 4.280 4.340 -0.005 0.000 0.210 229 L C 2.842 179.714 176.870 0.003 0.000 1.092 229 L CA 1.504 56.330 54.840 -0.023 0.000 0.759 229 L CB -0.730 41.359 42.059 0.051 0.000 0.903 229 L HN 0.829 nan 8.230 nan 0.000 0.435 230 S N -0.459 115.247 115.700 0.010 0.000 2.368 230 S HA -0.123 4.344 4.470 -0.005 0.000 0.224 230 S C 1.950 176.528 174.600 -0.038 0.000 1.029 230 S CA 1.136 59.361 58.200 0.041 0.000 0.988 230 S CB -0.080 63.127 63.200 0.011 0.000 0.838 230 S HN 0.173 nan 8.310 nan 0.000 0.462 231 V N 1.918 121.764 119.914 -0.114 0.000 2.427 231 V HA -0.055 4.062 4.120 -0.005 0.000 0.248 231 V C 2.745 178.736 176.094 -0.171 0.000 1.051 231 V CA 1.870 64.099 62.300 -0.118 0.000 1.048 231 V CB -0.667 31.085 31.823 -0.119 0.000 0.666 231 V HN 0.432 nan 8.190 nan 0.000 0.456 232 R N 0.026 120.441 120.500 -0.141 0.000 2.092 232 R HA -0.155 4.182 4.340 -0.005 0.000 0.231 232 R C 2.380 178.621 176.300 -0.097 0.000 1.119 232 R CA 1.359 57.377 56.100 -0.136 0.000 0.970 232 R CB -0.272 29.976 30.300 -0.087 0.000 0.864 232 R HN 0.305 nan 8.270 nan 0.000 0.440 233 K N 0.622 120.990 120.400 -0.053 0.000 2.057 233 K HA -0.027 4.290 4.320 -0.005 0.000 0.207 233 K C 1.897 178.480 176.600 -0.029 0.000 1.049 233 K CA 1.793 58.068 56.287 -0.020 0.000 0.931 233 K CB -0.182 32.329 32.500 0.018 0.000 0.714 233 K HN -0.070 nan 8.250 nan 0.000 0.440 234 S N 0.514 116.186 115.700 -0.046 0.000 2.383 234 S HA -0.021 4.446 4.470 -0.005 0.000 0.227 234 S C 1.788 176.331 174.600 -0.096 0.000 1.026 234 S CA 1.189 59.359 58.200 -0.049 0.000 0.981 234 S CB -0.269 62.905 63.200 -0.043 0.000 0.818 234 S HN 0.240 nan 8.310 nan 0.000 0.472 235 L N 0.976 122.080 121.223 -0.198 0.000 2.056 235 L HA -0.079 4.258 4.340 -0.005 0.000 0.207 235 L C 2.227 179.086 176.870 -0.019 0.000 1.078 235 L CA 0.996 55.679 54.840 -0.262 0.000 0.749 235 L CB -0.542 41.207 42.059 -0.516 0.000 0.901 235 L HN 0.276 nan 8.230 nan 0.000 0.433 236 L N -0.820 120.384 121.223 -0.030 0.000 2.042 236 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 236 L C 2.616 179.500 176.870 0.023 0.000 1.076 236 L CA 1.603 56.451 54.840 0.012 0.000 0.749 236 L CB -0.861 41.195 42.059 -0.005 0.000 0.893 236 L HN 0.284 nan 8.230 nan 0.000 0.432 237 T N 0.138 114.699 114.554 0.012 0.000 2.759 237 T HA -0.169 4.178 4.350 -0.005 0.000 0.269 237 T C 1.829 176.543 174.700 0.023 0.000 1.042 237 T CA 1.190 63.299 62.100 0.014 0.000 1.140 237 T CB -0.227 68.648 68.868 0.012 0.000 0.864 237 T HN 0.218 nan 8.240 nan 0.000 0.455 238 L N 0.143 121.400 121.223 0.058 0.000 2.478 238 L HA 0.215 4.553 4.340 -0.005 0.000 0.223 238 L C 1.949 178.817 176.870 -0.003 0.000 1.140 238 L CA 0.623 55.504 54.840 0.069 0.000 0.842 238 L CB -0.257 41.912 42.059 0.183 0.000 0.953 238 L HN 0.532 nan 8.230 nan 0.000 0.452 239 G N -1.261 107.543 108.800 0.008 0.000 2.154 239 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.186 239 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.186 239 G C 0.042 174.859 174.900 -0.138 0.000 1.000 239 G CA -0.710 44.337 45.100 -0.089 0.000 0.664 239 G HN 0.085 nan 8.290 nan 0.000 0.513 240 F N 0.716 120.607 119.950 -0.098 0.000 2.371 240 F HA 0.619 5.144 4.527 -0.004 0.000 0.329 240 F C 1.004 176.757 175.800 -0.078 0.000 1.107 240 F CA -0.264 57.675 58.000 -0.101 0.000 1.137 240 F CB 1.007 39.918 39.000 -0.149 0.000 1.214 240 F HN -0.127 nan 8.300 nan 0.000 0.536 241 K N 1.382 121.871 120.400 0.148 0.000 2.248 241 K HA 0.525 4.843 4.320 -0.005 0.000 0.281 241 K C -1.296 175.368 176.600 0.107 0.000 1.054 241 K CA -0.361 55.976 56.287 0.083 0.000 0.903 241 K CB 1.017 33.546 32.500 0.049 0.000 1.077 241 K HN 0.345 nan 8.250 nan 0.000 0.474 242 V N 2.587 122.539 119.914 0.064 0.000 2.483 242 V HA 0.719 4.836 4.120 -0.005 0.000 0.295 242 V C 0.522 176.647 176.094 0.050 0.000 1.035 242 V CA -0.611 61.714 62.300 0.042 0.000 0.896 242 V CB 1.602 33.416 31.823 -0.016 0.000 0.986 242 V HN 0.962 nan 8.190 nan 0.000 0.447 243 G N 2.300 111.141 108.800 0.069 0.000 2.788 243 G HA2 0.757 4.714 3.960 -0.005 0.000 0.293 243 G HA3 0.757 4.714 3.960 -0.005 0.000 0.293 243 G C -0.935 173.999 174.900 0.057 0.000 1.392 243 G CA -0.171 44.966 45.100 0.062 0.000 0.810 243 G HN 0.908 nan 8.290 nan 0.000 0.508 244 S N -1.267 114.458 115.700 0.041 0.000 2.568 244 S HA 0.776 5.244 4.470 -0.005 0.000 0.293 244 S C -0.406 174.206 174.600 0.020 0.000 1.089 244 S CA -0.313 57.902 58.200 0.025 0.000 0.945 244 S CB 1.778 64.982 63.200 0.006 0.000 1.077 244 S HN 1.489 nan 8.310 nan 0.000 0.485 245 S N 1.302 117.004 115.700 0.004 0.000 2.498 245 S HA 0.625 5.092 4.470 -0.005 0.000 0.324 245 S C -0.301 174.293 174.600 -0.011 0.000 1.071 245 S CA -1.101 57.097 58.200 -0.003 0.000 1.113 245 S CB 0.327 63.514 63.200 -0.021 0.000 0.976 245 S HN 0.942 nan 8.310 nan 0.000 0.462 246 R N 1.792 122.288 120.500 -0.007 0.000 2.532 246 R HA 0.506 4.843 4.340 -0.005 0.000 0.295 246 R C -0.241 176.043 176.300 -0.028 0.000 0.968 246 R CA -0.798 55.291 56.100 -0.019 0.000 0.916 246 R CB 1.155 31.444 30.300 -0.018 0.000 1.124 246 R HN 0.587 nan 8.270 nan 0.000 0.463 247 E N 1.795 121.963 120.200 -0.054 0.000 2.511 247 E HA 0.082 4.429 4.350 -0.005 0.000 0.196 247 E C -0.301 176.222 176.600 -0.129 0.000 1.066 247 E CA 0.036 56.368 56.400 -0.114 0.000 0.871 247 E CB -0.196 29.405 29.700 -0.164 0.000 0.863 247 E HN 0.518 nan 8.360 nan 0.000 0.520 248 I N 0.494 121.017 120.570 -0.079 0.000 7.863 248 I HA -0.321 3.846 4.170 -0.005 0.000 0.126 248 I C 0.777 176.847 176.117 -0.078 0.000 1.842 248 I CA 0.594 61.853 61.300 -0.068 0.000 2.048 248 I CB -1.327 36.635 38.000 -0.064 0.000 3.719 248 I HN 0.434 nan 8.210 nan 0.000 0.172 249 G N 4.010 112.774 108.800 -0.061 0.000 2.424 249 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.207 249 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.207 249 G C 0.330 175.195 174.900 -0.058 0.000 1.061 249 G CA 0.043 45.108 45.100 -0.058 0.000 0.657 249 G HN 0.536 nan 8.290 nan 0.000 0.508 250 R N 1.207 121.663 120.500 -0.072 0.000 2.459 250 R HA 0.479 4.816 4.340 -0.005 0.000 0.281 250 R C 1.424 177.697 176.300 -0.045 0.000 1.050 250 R CA -0.016 56.047 56.100 -0.062 0.000 1.055 250 R CB 0.826 31.077 30.300 -0.081 0.000 1.045 250 R HN 0.365 nan 8.270 nan 0.000 0.495 251 K N 1.716 122.096 120.400 -0.034 0.000 1.985 251 K HA -0.064 4.254 4.320 -0.005 0.000 0.210 251 K C 0.570 177.157 176.600 -0.023 0.000 1.047 251 K CA 0.995 57.267 56.287 -0.025 0.000 0.932 251 K CB -0.067 32.422 32.500 -0.019 0.000 0.716 251 K HN 0.299 nan 8.250 nan 0.000 0.439 252 R N 2.769 123.256 120.500 -0.021 0.000 2.484 252 R HA 0.019 4.356 4.340 -0.005 0.000 0.293 252 R C -0.020 176.269 176.300 -0.018 0.000 1.023 252 R CA 0.650 56.740 56.100 -0.016 0.000 1.037 252 R CB 0.393 30.689 30.300 -0.007 0.000 0.951 252 R HN 0.243 nan 8.270 nan 0.000 0.418 253 K N 1.477 121.866 120.400 -0.019 0.000 2.281 253 K HA 0.556 4.873 4.320 -0.005 0.000 0.242 253 K C 0.269 176.851 176.600 -0.029 0.000 0.971 253 K CA -0.885 55.389 56.287 -0.022 0.000 0.834 253 K CB 2.073 34.561 32.500 -0.020 0.000 1.181 253 K HN 0.572 nan 8.250 nan 0.000 0.435 254 G N -0.005 108.771 108.800 -0.041 0.000 2.795 254 G HA2 0.512 4.469 3.960 -0.005 0.000 0.267 254 G HA3 0.512 4.469 3.960 -0.005 0.000 0.267 254 G C -1.064 173.813 174.900 -0.038 0.000 1.362 254 G CA -0.439 44.618 45.100 -0.071 0.000 1.048 254 G HN 0.408 nan 8.290 nan 0.000 0.547 255 T N -0.379 114.167 114.554 -0.013 0.000 2.861 255 T HA 0.546 4.893 4.350 -0.005 0.000 0.287 255 T C -0.624 174.180 174.700 0.172 0.000 1.003 255 T CA -0.194 61.961 62.100 0.092 0.000 0.977 255 T CB 1.732 70.697 68.868 0.160 0.000 0.996 255 T HN 0.346 nan 8.240 nan 0.000 0.448 256 V N 2.042 122.062 119.914 0.177 0.000 2.715 256 V HA 0.981 5.098 4.120 -0.005 0.000 0.310 256 V C -0.140 176.126 176.094 0.285 0.000 1.054 256 V CA -0.784 61.670 62.300 0.256 0.000 0.928 256 V CB 1.630 33.581 31.823 0.214 0.000 1.007 256 V HN 1.109 nan 8.190 nan 0.000 0.437 257 A N 2.446 125.487 122.820 0.369 0.000 2.594 257 A HA 0.929 5.246 4.320 -0.005 0.000 0.295 257 A C -0.750 177.009 177.584 0.293 0.000 1.071 257 A CA -0.430 51.759 52.037 0.253 0.000 0.685 257 A CB 2.195 21.189 19.000 -0.009 0.000 1.285 257 A HN 1.014 nan 8.150 nan 0.000 0.405 258 S N 0.298 116.161 115.700 0.272 0.000 2.543 258 S HA 0.468 4.935 4.470 -0.005 0.000 0.274 258 S C 0.151 174.762 174.600 0.019 0.000 1.149 258 S CA -0.566 57.687 58.200 0.089 0.000 0.866 258 S CB 0.785 63.733 63.200 -0.420 0.000 1.111 258 S HN 0.766 nan 8.310 nan 0.000 0.457 259 L N 2.966 124.080 121.223 -0.182 0.000 2.109 259 L HA 0.234 4.571 4.340 -0.005 0.000 0.207 259 L C 1.780 178.537 176.870 -0.189 0.000 1.086 259 L CA 1.000 55.643 54.840 -0.329 0.000 0.760 259 L CB -0.146 41.643 42.059 -0.450 0.000 0.910 259 L HN 0.643 nan 8.230 nan 0.000 0.437 260 K N -1.547 118.760 120.400 -0.156 0.000 2.588 260 K HA 0.298 4.615 4.320 -0.005 0.000 0.216 260 K C 0.116 176.664 176.600 -0.086 0.000 1.382 260 K CA -0.083 56.140 56.287 -0.107 0.000 1.008 260 K CB 1.313 33.756 32.500 -0.095 0.000 1.138 260 K HN 0.084 nan 8.250 nan 0.000 0.619 261 A N 2.670 125.405 122.820 -0.142 0.000 2.304 261 A HA 0.486 4.804 4.320 -0.005 0.000 0.301 261 A C -2.566 175.000 177.584 -0.030 0.000 1.132 261 A CA -1.396 50.574 52.037 -0.113 0.000 0.819 261 A CB -0.017 18.811 19.000 -0.286 0.000 1.094 261 A HN -0.138 nan 8.150 nan 0.000 0.492 262 P HA 0.167 nan 4.420 nan 0.000 0.262 262 P C -0.632 176.822 177.300 0.257 0.000 1.182 262 P CA 0.324 63.517 63.100 0.155 0.000 0.761 262 P CB 0.567 32.353 31.700 0.144 0.000 0.795 263 V N 5.580 125.601 119.914 0.179 0.000 2.735 263 V HA 0.530 4.647 4.120 -0.005 0.000 0.310 263 V C -2.428 173.739 176.094 0.122 0.000 1.061 263 V CA -2.613 59.806 62.300 0.199 0.000 0.913 263 V CB 1.830 33.758 31.823 0.176 0.000 1.005 263 V HN 0.406 nan 8.190 nan 0.000 0.428 264 P HA 0.305 nan 4.420 nan 0.000 0.265 264 P C -2.583 174.749 177.300 0.054 0.000 1.193 264 P CA -0.525 62.614 63.100 0.065 0.000 0.765 264 P CB -0.042 31.689 31.700 0.052 0.000 0.823 268 E N 1.032 121.234 120.200 0.003 0.000 2.122 268 E HA -0.094 4.253 4.350 -0.005 0.000 0.190 268 E C 1.258 177.860 176.600 0.003 0.000 0.977 268 E CA 1.622 58.024 56.400 0.004 0.000 0.820 268 E CB 0.025 29.727 29.700 0.004 0.000 0.770 268 E HN 0.550 nan 8.360 nan 0.000 0.462 269 N N 0.385 119.086 118.700 0.002 0.000 2.244 269 N HA -0.149 4.588 4.740 -0.005 0.000 0.183 269 N C 1.601 177.112 175.510 0.002 0.000 1.016 269 N CA 1.373 54.424 53.050 0.003 0.000 0.866 269 N CB -0.278 38.209 38.487 0.001 0.000 0.980 269 N HN 0.148 nan 8.380 nan 0.000 0.430 270 E N 0.137 120.337 120.200 -0.001 0.000 2.072 270 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 270 E C 1.866 178.466 176.600 -0.000 0.000 0.985 270 E CA 1.217 57.615 56.400 -0.003 0.000 0.801 270 E CB -0.004 29.693 29.700 -0.006 0.000 0.750 270 E HN 0.216 nan 8.360 nan 0.000 0.452 271 V N 1.304 121.219 119.914 0.002 0.000 2.427 271 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 271 V C 2.391 178.488 176.094 0.006 0.000 1.051 271 V CA 1.665 63.967 62.300 0.004 0.000 1.048 271 V CB -0.518 31.308 31.823 0.005 0.000 0.666 271 V HN 0.191 nan 8.190 nan 0.000 0.456 272 R N 0.446 120.950 120.500 0.007 0.000 2.073 272 R HA -0.189 4.148 4.340 -0.005 0.000 0.234 272 R C 2.438 178.746 176.300 0.013 0.000 1.134 272 R CA 1.799 57.904 56.100 0.009 0.000 0.952 272 R CB -0.175 30.131 30.300 0.009 0.000 0.850 272 R HN 0.467 nan 8.270 nan 0.000 0.433 273 K N 0.132 120.541 120.400 0.015 0.000 2.103 273 K HA -0.164 4.153 4.320 -0.005 0.000 0.207 273 K C 1.954 178.571 176.600 0.029 0.000 1.048 273 K CA 1.046 57.348 56.287 0.024 0.000 0.930 273 K CB -0.188 32.323 32.500 0.019 0.000 0.716 273 K HN 0.106 nan 8.250 nan 0.000 0.444 274 L N 0.496 121.730 121.223 0.018 0.000 2.275 274 L HA -0.096 4.241 4.340 -0.005 0.000 0.215 274 L C 1.748 178.627 176.870 0.016 0.000 1.119 274 L CA 1.301 56.152 54.840 0.017 0.000 0.790 274 L CB 0.147 42.209 42.059 0.006 0.000 0.919 274 L HN -0.083 nan 8.230 nan 0.000 0.443 275 V N -1.549 118.372 119.914 0.013 0.000 2.949 275 V HA -0.051 4.066 4.120 -0.005 0.000 0.245 275 V C 1.953 178.051 176.094 0.007 0.000 1.086 275 V CA 1.028 63.333 62.300 0.008 0.000 1.097 275 V CB 0.142 31.968 31.823 0.005 0.000 0.762 275 V HN 0.300 nan 8.190 nan 0.000 0.470 276 L N -1.107 120.124 121.223 0.013 0.000 2.425 276 L HA 0.230 4.567 4.340 -0.005 0.000 0.215 276 L C 1.347 178.227 176.870 0.017 0.000 1.065 276 L CA 0.283 55.130 54.840 0.011 0.000 0.842 276 L CB 0.034 42.102 42.059 0.014 0.000 1.033 276 L HN 0.198 nan 8.230 nan 0.000 0.474 277 S N 0.673 116.399 115.700 0.043 0.000 2.533 277 S HA 0.123 4.590 4.470 -0.005 0.000 0.282 277 S C -1.499 173.122 174.600 0.034 0.000 1.304 277 S CA -1.124 57.126 58.200 0.083 0.000 1.063 277 S CB 0.989 64.282 63.200 0.155 0.000 0.881 277 S HN -0.062 nan 8.310 nan 0.000 0.493 278 P HA 0.023 nan 4.420 nan 0.000 0.222 278 P C 0.455 177.536 177.300 -0.366 0.000 1.147 278 P CA 0.940 63.873 63.100 -0.277 0.000 0.790 278 P CB 0.022 31.430 31.700 -0.485 0.000 0.780 279 F N -0.319 119.581 119.950 -0.084 0.000 2.748 279 F HA 0.128 4.652 4.527 -0.005 0.000 0.299 279 F C 1.604 177.466 175.800 0.103 0.000 1.154 279 F CA 0.063 58.066 58.000 0.006 0.000 1.446 279 F CB -0.747 38.322 39.000 0.115 0.000 1.112 279 F HN -0.191 nan 8.300 nan 0.000 0.584 280 A N 1.335 124.256 122.820 0.168 0.000 3.048 280 A HA 0.458 4.776 4.320 -0.005 0.000 0.264 280 A C -0.211 177.430 177.584 0.095 0.000 1.796 280 A CA 0.074 52.186 52.037 0.124 0.000 1.445 280 A CB -1.219 17.822 19.000 0.067 0.000 1.074 280 A HN 0.019 nan 8.150 nan 0.000 0.621 281 V N 1.671 121.690 119.914 0.175 0.000 2.709 281 V HA 0.368 4.485 4.120 -0.005 0.000 0.308 281 V C -2.441 173.810 176.094 0.261 0.000 1.062 281 V CA -1.738 60.654 62.300 0.152 0.000 0.901 281 V CB 2.129 33.982 31.823 0.050 0.000 1.003 281 V HN 0.426 nan 8.190 nan 0.000 0.425 285 D N 1.094 121.560 120.400 0.109 0.000 3.118 285 D HA 0.185 4.822 4.640 -0.005 0.000 0.259 285 D C 0.065 176.423 176.300 0.097 0.000 1.292 285 D CA -0.122 53.940 54.000 0.104 0.000 0.784 285 D CB 0.616 41.479 40.800 0.105 0.000 1.413 285 D HN 0.408 nan 8.370 nan 0.000 0.583 286 E N 0.338 120.589 120.200 0.086 0.000 2.147 286 E HA -0.197 4.150 4.350 -0.005 0.000 0.199 286 E C 1.396 178.038 176.600 0.070 0.000 1.005 286 E CA 1.238 57.682 56.400 0.073 0.000 0.810 286 E CB 0.231 29.970 29.700 0.065 0.000 0.736 286 E HN 0.229 nan 8.360 nan 0.000 0.460 287 K N -0.359 120.085 120.400 0.073 0.000 2.379 287 K HA 0.180 4.497 4.320 -0.005 0.000 0.194 287 K C 0.315 176.960 176.600 0.076 0.000 1.031 287 K CA 0.011 56.339 56.287 0.068 0.000 1.037 287 K CB 0.292 32.832 32.500 0.066 0.000 0.824 287 K HN 0.135 nan 8.250 nan 0.000 0.516 288 L N 2.323 123.598 121.223 0.087 0.000 3.597 288 L HA -0.246 4.091 4.340 -0.005 0.000 0.440 288 L C -0.023 176.897 176.870 0.084 0.000 1.277 288 L CA 0.966 55.865 54.840 0.100 0.000 0.852 288 L CB -1.225 40.902 42.059 0.113 0.000 1.708 288 L HN 0.351 nan 8.230 nan 0.000 0.885 289 D N -2.256 118.191 120.400 0.077 0.000 2.489 289 D HA 0.033 4.671 4.640 -0.005 0.000 0.343 289 D C 0.523 176.868 176.300 0.075 0.000 1.295 289 D CA -0.273 53.770 54.000 0.072 0.000 0.908 289 D CB 0.240 41.081 40.800 0.069 0.000 1.382 289 D HN 0.385 nan 8.370 nan 0.000 0.468 290 K N 1.206 121.653 120.400 0.077 0.000 2.380 290 K HA 0.056 4.374 4.320 -0.005 0.000 0.267 290 K C 0.047 176.690 176.600 0.072 0.000 0.990 290 K CA -0.065 56.269 56.287 0.079 0.000 0.946 290 K CB 0.733 33.282 32.500 0.081 0.000 0.937 290 K HN -0.059 nan 8.250 nan 0.000 0.491 291 E N 3.672 123.919 120.200 0.078 0.000 2.344 291 E HA -0.005 4.343 4.350 -0.005 0.000 0.270 291 E C -1.888 174.751 176.600 0.066 0.000 1.021 291 E CA -1.707 54.755 56.400 0.103 0.000 0.887 291 E CB 0.914 30.723 29.700 0.181 0.000 0.997 291 E HN 0.500 nan 8.360 nan 0.000 0.429 292 P HA -0.257 nan 4.420 nan 0.000 0.219 292 P C 1.121 178.390 177.300 -0.051 0.000 1.161 292 P CA 1.411 64.505 63.100 -0.011 0.000 0.909 292 P CB 0.146 31.819 31.700 -0.045 0.000 0.793 293 L N -0.918 120.264 121.223 -0.069 0.000 2.127 293 L HA -0.200 4.137 4.340 -0.005 0.000 0.211 293 L C 2.351 179.262 176.870 0.069 0.000 1.089 293 L CA 1.545 56.372 54.840 -0.022 0.000 0.757 293 L CB -0.854 41.063 42.059 -0.237 0.000 0.899 293 L HN 0.065 nan 8.230 nan 0.000 0.434 294 E N -0.102 120.077 120.200 -0.036 0.000 2.107 294 E HA -0.176 4.171 4.350 -0.005 0.000 0.191 294 E C 2.245 178.743 176.600 -0.171 0.000 0.982 294 E CA 0.783 56.942 56.400 -0.403 0.000 0.809 294 E CB 0.070 29.427 29.700 -0.572 0.000 0.756 294 E HN 0.368 nan 8.360 nan 0.000 0.459 295 I N 1.027 121.585 120.570 -0.021 0.000 2.226 295 I HA -0.230 3.938 4.170 -0.005 0.000 0.245 295 I C 2.516 178.709 176.117 0.127 0.000 1.100 295 I CA 0.938 62.277 61.300 0.065 0.000 1.374 295 I CB -0.922 37.120 38.000 0.069 0.000 1.057 295 I HN 0.191 nan 8.210 nan 0.000 0.413 296 L N 1.104 122.404 121.223 0.128 0.000 2.046 296 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 296 L C 2.418 179.448 176.870 0.268 0.000 1.077 296 L CA 1.705 56.675 54.840 0.218 0.000 0.747 296 L CB -0.495 41.702 42.059 0.231 0.000 0.896 296 L HN 0.069 nan 8.230 nan 0.000 0.432 297 I N -0.397 120.258 120.570 0.141 0.000 2.163 297 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 297 I C 2.099 178.300 176.117 0.141 0.000 1.085 297 I CA 1.496 62.818 61.300 0.037 0.000 1.347 297 I CB -0.626 37.298 38.000 -0.127 0.000 1.044 297 I HN 0.285 nan 8.210 nan 0.000 0.408 298 D N 0.015 120.524 120.400 0.182 0.000 2.123 298 D HA -0.244 4.393 4.640 -0.005 0.000 0.196 298 D C 1.914 178.328 176.300 0.190 0.000 0.992 298 D CA 1.426 55.546 54.000 0.200 0.000 0.833 298 D CB -0.346 40.575 40.800 0.202 0.000 0.954 298 D HN 0.392 nan 8.370 nan 0.000 0.455 299 Y N 1.490 121.849 120.300 0.097 0.000 2.114 299 Y HA -0.151 4.396 4.550 -0.005 0.000 0.284 299 Y C 2.216 178.170 175.900 0.090 0.000 1.143 299 Y CA 1.345 59.501 58.100 0.093 0.000 1.135 299 Y CB -0.547 37.982 38.460 0.115 0.000 0.980 299 Y HN -0.099 nan 8.280 nan 0.000 0.499 300 L N -0.284 120.994 121.223 0.092 0.000 2.191 300 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 300 L C 2.384 179.289 176.870 0.059 0.000 1.103 300 L CA 1.049 55.919 54.840 0.050 0.000 0.769 300 L CB -0.548 41.625 42.059 0.190 0.000 0.908 300 L HN 0.335 nan 8.230 nan 0.000 0.438 301 L N -0.643 120.606 121.223 0.044 0.000 2.109 301 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 301 L C 2.617 179.487 176.870 -0.000 0.000 1.086 301 L CA 1.168 56.031 54.840 0.039 0.000 0.760 301 L CB -0.381 41.709 42.059 0.051 0.000 0.910 301 L HN 0.188 nan 8.230 nan 0.000 0.437 302 K N -0.175 120.197 120.400 -0.047 0.000 2.031 302 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 302 K C 2.078 178.560 176.600 -0.197 0.000 1.049 302 K CA 1.093 57.326 56.287 -0.090 0.000 0.939 302 K CB -0.057 32.402 32.500 -0.068 0.000 0.717 302 K HN 0.018 nan 8.250 nan 0.000 0.438 303 V N 0.501 120.194 119.914 -0.367 0.000 2.231 303 V HA -0.272 3.846 4.120 -0.005 0.000 0.248 303 V C 1.516 177.285 176.094 -0.543 0.000 1.054 303 V CA 1.761 63.700 62.300 -0.601 0.000 1.015 303 V CB -0.548 30.703 31.823 -0.954 0.000 0.638 303 V HN 0.301 nan 8.190 nan 0.000 0.444 304 Y N 1.920 122.054 120.300 -0.278 0.000 2.471 304 Y HA 0.130 4.677 4.550 -0.005 0.000 0.321 304 Y C 1.162 176.988 175.900 -0.123 0.000 1.195 304 Y CA -0.399 57.591 58.100 -0.182 0.000 1.272 304 Y CB -0.863 37.516 38.460 -0.135 0.000 1.097 304 Y HN 0.380 nan 8.280 nan 0.000 0.507 305 K N -0.520 119.845 120.400 -0.059 0.000 3.490 305 K HA -0.260 4.057 4.320 -0.005 0.000 0.273 305 K C -0.599 176.000 176.600 -0.002 0.000 0.916 305 K CA 0.825 57.089 56.287 -0.040 0.000 0.718 305 K CB -2.736 29.733 32.500 -0.052 0.000 1.477 305 K HN 0.512 nan 8.250 nan 0.000 0.452 306 I N 0.000 120.577 120.570 0.011 0.000 2.984 306 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 306 I CA 0.000 61.309 61.300 0.016 0.000 1.566 306 I CB 0.000 38.017 38.000 0.027 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494