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 1t8r_1_F DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.822 176.870 -0.080 0.000 1.165 8 L CA 0.000 54.843 54.840 0.006 0.000 0.813 8 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 9 T N 1.358 115.812 114.554 -0.167 0.000 2.927 9 T HA 0.636 4.986 4.350 0.000 0.000 0.281 9 T C -2.210 172.269 174.700 -0.368 0.000 0.998 9 T CA -1.620 60.197 62.100 -0.470 0.000 1.019 9 T CB 1.579 70.244 68.868 -0.339 0.000 1.061 9 T HN 0.461 nan 8.240 nan 0.000 0.518 10 P HA -0.154 nan 4.420 nan 0.000 0.214 10 P C 1.756 178.972 177.300 -0.140 0.000 1.169 10 P CA 2.119 65.071 63.100 -0.246 0.000 0.908 10 P CB -0.391 31.170 31.700 -0.232 0.000 0.791 11 A N -0.721 122.026 122.820 -0.122 0.000 1.940 11 A HA -0.296 4.024 4.320 0.000 0.000 0.219 11 A C 2.224 179.779 177.584 -0.047 0.000 1.176 11 A CA 1.829 53.827 52.037 -0.064 0.000 0.631 11 A CB -1.307 17.664 19.000 -0.048 0.000 0.814 11 A HN 0.264 nan 8.150 nan 0.000 0.446 12 Q N -0.798 118.963 119.800 -0.064 0.000 2.046 12 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 12 Q C 2.505 178.491 176.000 -0.025 0.000 0.975 12 Q CA 1.261 57.042 55.803 -0.036 0.000 0.836 12 Q CB -0.386 28.328 28.738 -0.040 0.000 0.896 12 Q HN 0.674 nan 8.270 nan 0.000 0.428 13 A N 1.206 123.999 122.820 -0.044 0.000 1.908 13 A HA -0.172 4.148 4.320 0.000 0.000 0.218 13 A C 2.119 179.708 177.584 0.008 0.000 1.181 13 A CA 1.174 53.199 52.037 -0.020 0.000 0.627 13 A CB -0.769 18.211 19.000 -0.034 0.000 0.818 13 A HN 0.277 nan 8.150 nan 0.000 0.445 14 L N -0.492 120.730 121.223 -0.001 0.000 2.046 14 L HA -0.205 4.135 4.340 0.000 0.000 0.208 14 L C 2.096 178.988 176.870 0.037 0.000 1.077 14 L CA 1.510 56.363 54.840 0.022 0.000 0.747 14 L CB -0.695 41.369 42.059 0.009 0.000 0.896 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 D N -0.001 120.415 120.400 0.026 0.000 2.117 15 D HA -0.191 4.449 4.640 0.000 0.000 0.198 15 D C 2.108 178.438 176.300 0.049 0.000 0.982 15 D CA 1.141 55.162 54.000 0.036 0.000 0.828 15 D CB -0.016 40.798 40.800 0.024 0.000 0.967 15 D HN 0.238 nan 8.370 nan 0.000 0.464 16 K N 0.488 120.915 120.400 0.044 0.000 2.148 16 K HA -0.039 4.281 4.320 0.000 0.000 0.204 16 K C 2.273 178.921 176.600 0.080 0.000 1.050 16 K CA 0.377 56.697 56.287 0.055 0.000 0.942 16 K CB 0.010 32.535 32.500 0.042 0.000 0.724 16 K HN 0.067 nan 8.250 nan 0.000 0.446 17 L N 0.794 122.067 121.223 0.084 0.000 2.027 17 L HA -0.209 4.131 4.340 0.000 0.000 0.206 17 L C 2.214 179.178 176.870 0.158 0.000 1.074 17 L CA 1.237 56.145 54.840 0.115 0.000 0.745 17 L CB -0.480 41.635 42.059 0.094 0.000 0.898 17 L HN 0.249 nan 8.230 nan 0.000 0.433 18 D N 0.043 120.524 120.400 0.134 0.000 2.116 18 D HA -0.211 4.429 4.640 0.000 0.000 0.193 18 D C 2.114 178.515 176.300 0.167 0.000 0.998 18 D CA 1.666 55.764 54.000 0.163 0.000 0.836 18 D CB 0.132 40.999 40.800 0.111 0.000 0.951 18 D HN 0.341 nan 8.370 nan 0.000 0.449 19 A N 0.988 123.879 122.820 0.118 0.000 1.841 19 A HA -0.158 4.162 4.320 0.000 0.000 0.216 19 A C 2.530 180.178 177.584 0.108 0.000 1.199 19 A CA 1.103 53.196 52.037 0.094 0.000 0.621 19 A CB -1.004 18.038 19.000 0.070 0.000 0.835 19 A HN 0.236 nan 8.150 nan 0.000 0.445 20 L N -2.076 119.223 121.223 0.126 0.000 2.042 20 L HA -0.232 4.108 4.340 0.000 0.000 0.210 20 L C 2.630 179.604 176.870 0.173 0.000 1.076 20 L CA 1.940 56.861 54.840 0.134 0.000 0.749 20 L CB -0.644 41.501 42.059 0.142 0.000 0.893 20 L HN 0.615 nan 8.230 nan 0.000 0.432 21 Y N 1.154 121.508 120.300 0.090 0.000 2.070 21 Y HA -0.256 4.294 4.550 0.000 0.000 0.279 21 Y C 2.684 178.626 175.900 0.069 0.000 1.134 21 Y CA 1.627 59.784 58.100 0.096 0.000 1.113 21 Y CB -0.241 38.291 38.460 0.120 0.000 0.981 21 Y HN 0.112 nan 8.280 nan 0.000 0.487 22 E N 0.386 120.573 120.200 -0.022 0.000 2.097 22 E HA -0.333 4.017 4.350 0.000 0.000 0.196 22 E C 2.180 178.718 176.600 -0.103 0.000 1.000 22 E CA 1.709 58.040 56.400 -0.116 0.000 0.804 22 E CB -0.611 29.095 29.700 0.010 0.000 0.740 22 E HN 0.706 nan 8.360 nan 0.000 0.454 23 Q N 0.569 120.353 119.800 -0.026 0.000 2.061 23 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 23 Q C 2.237 178.234 176.000 -0.004 0.000 0.984 23 Q CA 2.096 57.899 55.803 -0.000 0.000 0.846 23 Q CB 0.025 28.782 28.738 0.032 0.000 0.902 23 Q HN 0.096 nan 8.270 nan 0.000 0.421 24 S N -0.018 115.671 115.700 -0.018 0.000 2.368 24 S HA -0.141 4.329 4.470 0.000 0.000 0.224 24 S C 1.921 176.492 174.600 -0.049 0.000 1.029 24 S CA 1.150 59.362 58.200 0.020 0.000 0.988 24 S CB -0.439 62.775 63.200 0.022 0.000 0.838 24 S HN 0.524 nan 8.310 nan 0.000 0.462 25 V N 1.574 121.345 119.914 -0.237 0.000 2.407 25 V HA -0.093 4.027 4.120 0.000 0.000 0.248 25 V C 1.912 177.923 176.094 -0.137 0.000 1.055 25 V CA 1.705 63.853 62.300 -0.253 0.000 1.049 25 V CB -0.581 30.987 31.823 -0.424 0.000 0.662 25 V HN 0.350 nan 8.190 nan 0.000 0.455 26 V N 0.915 120.770 119.914 -0.097 0.000 2.358 26 V HA -0.117 4.003 4.120 0.000 0.000 0.246 26 V C 3.049 179.150 176.094 0.011 0.000 1.047 26 V CA 2.047 64.321 62.300 -0.042 0.000 1.035 26 V CB -1.265 30.543 31.823 -0.026 0.000 0.658 26 V HN 0.694 nan 8.190 nan 0.000 0.452 27 A N -0.543 122.318 122.820 0.069 0.000 1.902 27 A HA -0.182 4.138 4.320 0.000 0.000 0.217 27 A C 2.277 180.012 177.584 0.251 0.000 1.181 27 A CA 1.874 54.032 52.037 0.200 0.000 0.623 27 A CB -0.545 18.624 19.000 0.280 0.000 0.818 27 A HN 0.467 nan 8.150 nan 0.000 0.443 28 L N -1.111 120.125 121.223 0.022 0.000 2.056 28 L HA -0.176 4.164 4.340 0.000 0.000 0.207 28 L C 2.883 179.596 176.870 -0.262 0.000 1.078 28 L CA 1.357 55.916 54.840 -0.468 0.000 0.749 28 L CB -0.316 41.435 42.059 -0.515 0.000 0.901 28 L HN 0.408 nan 8.230 nan 0.000 0.433 29 R N -0.399 120.016 120.500 -0.141 0.000 2.073 29 R HA -0.191 4.149 4.340 0.000 0.000 0.234 29 R C 1.988 178.245 176.300 -0.072 0.000 1.134 29 R CA 1.850 57.882 56.100 -0.114 0.000 0.952 29 R CB -0.350 29.904 30.300 -0.077 0.000 0.850 29 R HN 0.402 nan 8.270 nan 0.000 0.433 30 N N 0.638 119.332 118.700 -0.009 0.000 2.025 30 N HA -0.187 4.553 4.740 0.000 0.000 0.194 30 N C 1.699 177.247 175.510 0.064 0.000 1.044 30 N CA 1.846 54.916 53.050 0.033 0.000 0.851 30 N CB -0.550 37.979 38.487 0.070 0.000 1.036 30 N HN 0.232 nan 8.380 nan 0.000 0.422 31 A N 0.840 123.747 122.820 0.144 0.000 1.927 31 A HA -0.192 4.128 4.320 0.000 0.000 0.220 31 A C 2.277 179.960 177.584 0.165 0.000 1.185 31 A CA 1.482 53.690 52.037 0.286 0.000 0.639 31 A CB -0.965 18.383 19.000 0.580 0.000 0.820 31 A HN 0.324 nan 8.150 nan 0.000 0.451 32 I N -0.688 119.783 120.570 -0.164 0.000 2.252 32 I HA -0.181 3.989 4.170 0.000 0.000 0.245 32 I C 2.737 178.773 176.117 -0.135 0.000 1.102 32 I CA 1.038 62.084 61.300 -0.423 0.000 1.385 32 I CB -0.781 36.911 38.000 -0.512 0.000 1.064 32 I HN 0.410 nan 8.210 nan 0.000 0.414 33 G N 1.281 110.036 108.800 -0.075 0.000 2.459 33 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 33 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 33 G C 1.420 176.323 174.900 0.005 0.000 1.183 33 G CA 0.879 45.957 45.100 -0.036 0.000 0.776 33 G HN 0.306 nan 8.290 nan 0.000 0.552 34 N N -0.099 118.633 118.700 0.052 0.000 2.104 34 N HA -0.156 4.584 4.740 0.000 0.000 0.190 34 N C 1.875 177.439 175.510 0.089 0.000 1.024 34 N CA 1.362 54.454 53.050 0.071 0.000 0.853 34 N CB -0.631 37.920 38.487 0.106 0.000 1.008 34 N HN 0.480 nan 8.380 nan 0.000 0.424 35 Y N 1.561 121.894 120.300 0.056 0.000 2.224 35 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 35 Y C 2.161 178.065 175.900 0.008 0.000 1.146 35 Y CA 1.213 59.359 58.100 0.077 0.000 1.182 35 Y CB -0.293 38.289 38.460 0.204 0.000 0.983 35 Y HN -0.010 nan 8.280 nan 0.000 0.524 36 I N -0.517 120.002 120.570 -0.085 0.000 2.286 36 I HA -0.253 3.917 4.170 0.000 0.000 0.245 36 I C 2.450 178.476 176.117 -0.151 0.000 1.104 36 I CA 1.740 62.946 61.300 -0.157 0.000 1.397 36 I CB -0.724 37.231 38.000 -0.076 0.000 1.072 36 I HN 0.344 nan 8.210 nan 0.000 0.417 37 T N -2.093 112.403 114.554 -0.096 0.000 2.896 37 T HA -0.057 4.293 4.350 0.000 0.000 0.263 37 T C 1.785 176.433 174.700 -0.087 0.000 1.050 37 T CA 1.385 63.439 62.100 -0.076 0.000 1.140 37 T CB -0.217 68.624 68.868 -0.044 0.000 0.877 37 T HN 0.433 nan 8.240 nan 0.000 0.457 38 S N -0.073 115.571 115.700 -0.094 0.000 2.891 38 S HA 0.601 5.071 4.470 0.000 0.000 0.247 38 S C 1.783 176.302 174.600 -0.135 0.000 1.063 38 S CA 0.399 58.546 58.200 -0.088 0.000 0.857 38 S CB 0.195 63.368 63.200 -0.045 0.000 0.800 38 S HN 1.202 nan 8.310 nan 0.000 0.540 39 G N 1.180 109.883 108.800 -0.161 0.000 2.276 39 G HA2 -0.089 3.871 3.960 0.000 0.000 0.177 39 G HA3 -0.089 3.871 3.960 0.000 0.000 0.177 39 G C -0.327 174.575 174.900 0.003 0.000 1.017 39 G CA -0.094 44.875 45.100 -0.219 0.000 0.750 39 G HN 0.625 nan 8.290 nan 0.000 0.506 40 E N 0.692 120.922 120.200 0.051 0.000 2.376 40 E HA 0.451 4.801 4.350 0.000 0.000 0.266 40 E C -0.327 176.381 176.600 0.179 0.000 1.009 40 E CA -0.355 56.096 56.400 0.086 0.000 0.902 40 E CB 0.395 30.133 29.700 0.064 0.000 0.972 40 E HN 0.098 nan 8.360 nan 0.000 0.439 41 L N 5.914 127.170 121.223 0.055 0.000 2.331 41 L HA 0.455 4.795 4.340 0.000 0.000 0.275 41 L C -2.081 174.767 176.870 -0.036 0.000 1.022 41 L CA -2.023 52.790 54.840 -0.045 0.000 0.812 41 L CB 0.943 42.845 42.059 -0.261 0.000 1.257 41 L HN 0.596 nan 8.230 nan 0.000 0.435 42 P HA 0.171 nan 4.420 nan 0.000 0.274 42 P C -1.326 175.923 177.300 -0.085 0.000 1.231 42 P CA -0.523 62.571 63.100 -0.010 0.000 0.790 42 P CB 0.328 32.070 31.700 0.070 0.000 0.951 43 D N 2.059 122.410 120.400 -0.083 0.000 2.317 43 D HA -0.016 4.624 4.640 0.000 0.000 0.252 43 D C 0.559 176.794 176.300 -0.108 0.000 1.174 43 D CA -0.299 53.650 54.000 -0.085 0.000 0.866 43 D CB 0.883 41.644 40.800 -0.065 0.000 1.127 43 D HN 0.228 nan 8.370 nan 0.000 0.467 44 E N 2.472 122.617 120.200 -0.091 0.000 2.284 44 E HA -0.255 4.095 4.350 0.000 0.000 0.200 44 E C 1.264 177.813 176.600 -0.085 0.000 1.008 44 E CA 0.870 57.220 56.400 -0.085 0.000 0.829 44 E CB -0.172 29.495 29.700 -0.054 0.000 0.744 44 E HN 0.651 nan 8.360 nan 0.000 0.491 45 N N 0.618 119.271 118.700 -0.078 0.000 2.135 45 N HA -0.083 4.657 4.740 0.000 0.000 0.186 45 N C 1.671 177.128 175.510 -0.088 0.000 1.027 45 N CA 1.610 54.619 53.050 -0.068 0.000 0.849 45 N CB -0.142 38.313 38.487 -0.053 0.000 1.002 45 N HN 0.110 nan 8.380 nan 0.000 0.425 46 A N 0.598 123.350 122.820 -0.115 0.000 1.930 46 A HA -0.068 4.252 4.320 0.000 0.000 0.217 46 A C 2.197 179.659 177.584 -0.203 0.000 1.175 46 A CA 1.066 53.017 52.037 -0.142 0.000 0.627 46 A CB -0.443 18.464 19.000 -0.154 0.000 0.815 46 A HN 0.335 nan 8.150 nan 0.000 0.443 47 R N -0.328 120.017 120.500 -0.258 0.000 2.073 47 R HA -0.069 4.271 4.340 0.000 0.000 0.234 47 R C 1.888 178.100 176.300 -0.147 0.000 1.134 47 R CA 1.285 57.208 56.100 -0.296 0.000 0.952 47 R CB -0.245 29.890 30.300 -0.276 0.000 0.850 47 R HN 0.237 nan 8.270 nan 0.000 0.433 48 K N 0.653 120.993 120.400 -0.101 0.000 2.281 48 K HA -0.190 4.130 4.320 0.000 0.000 0.203 48 K C 1.869 178.439 176.600 -0.051 0.000 1.046 48 K CA 1.168 57.420 56.287 -0.059 0.000 0.938 48 K CB -0.024 32.447 32.500 -0.047 0.000 0.737 48 K HN 0.098 nan 8.250 nan 0.000 0.458 49 Q N -0.266 119.494 119.800 -0.067 0.000 2.425 49 Q HA 0.046 4.386 4.340 0.000 0.000 0.204 49 Q C 0.312 176.289 176.000 -0.038 0.000 0.933 49 Q CA 0.783 56.557 55.803 -0.047 0.000 0.939 49 Q CB 0.408 29.115 28.738 -0.052 0.000 1.044 49 Q HN 0.419 nan 8.270 nan 0.000 0.513 50 G N -0.039 108.730 108.800 -0.052 0.000 2.226 50 G HA2 -0.206 3.754 3.960 0.000 0.000 0.176 50 G HA3 -0.206 3.754 3.960 0.000 0.000 0.176 50 G C 0.360 175.240 174.900 -0.033 0.000 1.042 50 G CA 0.247 45.336 45.100 -0.017 0.000 0.732 50 G HN 0.342 nan 8.290 nan 0.000 0.494 51 L N -0.832 120.304 121.223 -0.146 0.000 1.994 51 L HA 0.180 4.520 4.340 0.000 0.000 0.208 51 L C 1.974 178.848 176.870 0.007 0.000 1.071 51 L CA 1.727 56.439 54.840 -0.215 0.000 0.745 51 L CB -0.107 41.584 42.059 -0.613 0.000 0.892 51 L HN 0.448 nan 8.230 nan 0.000 0.431 52 F N -0.846 119.116 119.950 0.021 0.000 2.837 52 F HA 0.210 4.737 4.527 0.000 0.000 0.298 52 F C 0.157 175.951 175.800 -0.009 0.000 1.161 52 F CA -0.818 57.186 58.000 0.007 0.000 1.353 52 F CB 0.520 39.547 39.000 0.045 0.000 0.951 52 F HN -0.203 nan 8.300 nan 0.000 0.508 53 V N 0.368 120.381 119.914 0.165 0.000 2.532 53 V HA 0.197 4.317 4.120 0.000 0.000 0.295 53 V C -0.090 176.113 176.094 0.182 0.000 1.041 53 V CA -0.920 61.475 62.300 0.159 0.000 0.926 53 V CB 1.275 33.182 31.823 0.140 0.000 0.992 53 V HN 0.121 nan 8.190 nan 0.000 0.457 54 Y N 5.190 125.632 120.300 0.236 0.000 2.397 54 Y HA 0.233 4.783 4.550 0.000 0.000 0.335 54 Y C -1.773 174.247 175.900 0.199 0.000 1.213 54 Y CA -1.435 56.820 58.100 0.258 0.000 1.391 54 Y CB 0.273 38.872 38.460 0.232 0.000 1.293 54 Y HN 0.482 nan 8.280 nan 0.000 0.557 55 P HA 0.052 nan 4.420 nan 0.000 0.273 55 P C -0.947 176.468 177.300 0.193 0.000 1.250 55 P CA -0.291 62.951 63.100 0.236 0.000 0.793 55 P CB 0.798 32.625 31.700 0.211 0.000 1.011 56 S N 0.722 116.503 115.700 0.134 0.000 2.557 56 S HA 0.608 5.078 4.470 0.000 0.000 0.291 56 S C -1.445 173.196 174.600 0.069 0.000 1.116 56 S CA -0.620 57.641 58.200 0.101 0.000 0.992 56 S CB 0.036 63.295 63.200 0.099 0.000 1.028 56 S HN 0.282 nan 8.310 nan 0.000 0.484 57 L N 4.835 126.084 121.223 0.045 0.000 2.313 57 L HA 0.763 5.103 4.340 0.000 0.000 0.283 57 L C -0.681 176.195 176.870 0.010 0.000 1.013 57 L CA 0.364 55.222 54.840 0.029 0.000 0.816 57 L CB 1.697 43.777 42.059 0.035 0.000 1.236 57 L HN 0.707 nan 8.230 nan 0.000 0.419 58 T N 4.383 118.947 114.554 0.018 0.000 2.848 58 T HA 0.656 5.006 4.350 0.000 0.000 0.285 58 T C -0.989 173.740 174.700 0.050 0.000 0.995 58 T CA -0.444 61.675 62.100 0.033 0.000 0.970 58 T CB 1.670 70.563 68.868 0.041 0.000 0.976 58 T HN 0.329 nan 8.240 nan 0.000 0.441 59 V N 3.411 123.392 119.914 0.111 0.000 2.540 59 V HA 0.637 4.757 4.120 0.000 0.000 0.302 59 V C -0.045 176.204 176.094 0.259 0.000 1.035 59 V CA -0.628 61.779 62.300 0.178 0.000 0.873 59 V CB 2.072 34.020 31.823 0.208 0.000 0.992 59 V HN 1.022 nan 8.190 nan 0.000 0.428 60 T N 3.622 118.319 114.554 0.239 0.000 2.887 60 T HA 0.544 4.894 4.350 0.000 0.000 0.288 60 T C -1.488 173.323 174.700 0.184 0.000 1.021 60 T CA -0.421 61.806 62.100 0.211 0.000 1.000 60 T CB 1.765 70.747 68.868 0.190 0.000 1.034 60 T HN 0.668 nan 8.240 nan 0.000 0.467 61 W N 4.018 125.207 121.300 -0.184 0.000 2.781 61 W HA 0.357 5.017 4.660 0.000 0.000 0.333 61 W C 0.619 177.042 176.519 -0.159 0.000 1.047 61 W CA -1.489 55.669 57.345 -0.311 0.000 1.236 61 W CB 1.206 30.124 29.460 -0.904 0.000 1.394 61 W HN 0.802 nan 8.180 nan 0.000 0.466 62 D N 2.485 122.602 120.400 -0.471 0.000 2.218 62 D HA -0.031 4.609 4.640 0.000 0.000 0.204 62 D C 1.440 177.267 176.300 -0.788 0.000 0.976 62 D CA 1.459 55.163 54.000 -0.492 0.000 0.853 62 D CB -0.140 40.451 40.800 -0.348 0.000 0.939 62 D HN 0.889 nan 8.370 nan 0.000 0.481 63 G N 0.468 108.213 108.800 -1.759 0.000 2.148 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.203 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.203 63 G C 0.115 174.320 174.900 -1.158 0.000 0.993 63 G CA 0.261 44.232 45.100 -1.881 0.000 0.661 63 G HN 0.844 nan 8.290 nan 0.000 0.518 64 S N -0.405 114.795 115.700 -0.834 0.000 2.733 64 S HA 0.827 5.297 4.470 0.000 0.000 0.294 64 S C -0.628 173.964 174.600 -0.013 0.000 1.149 64 S CA 0.116 58.158 58.200 -0.263 0.000 1.034 64 S CB 2.744 65.823 63.200 -0.201 0.000 1.015 64 S HN 0.751 nan 8.310 nan 0.000 0.486 65 T N 1.993 116.631 114.554 0.141 0.000 2.923 65 T HA 0.486 4.836 4.350 0.000 0.000 0.311 65 T C 1.433 176.171 174.700 0.063 0.000 1.183 65 T CA -0.295 61.892 62.100 0.144 0.000 1.020 65 T CB 1.693 70.699 68.868 0.230 0.000 1.165 65 T HN 0.800 nan 8.240 nan 0.000 0.482 66 T N 0.971 115.534 114.554 0.016 0.000 2.380 66 T HA -0.194 4.156 4.350 0.000 0.000 0.239 66 T C 0.737 175.433 174.700 -0.006 0.000 1.367 66 T CA 1.574 63.672 62.100 -0.003 0.000 1.235 66 T CB -0.599 68.257 68.868 -0.020 0.000 0.864 66 T HN 0.771 nan 8.240 nan 0.000 0.396 67 N N 2.125 120.804 118.700 -0.035 0.000 2.746 67 N HA 0.389 5.129 4.740 0.000 0.000 0.250 67 N C -3.553 171.899 175.510 -0.096 0.000 1.146 67 N CA -1.649 51.376 53.050 -0.041 0.000 0.828 67 N CB 1.121 39.585 38.487 -0.039 0.000 1.158 67 N HN 0.252 nan 8.380 nan 0.000 0.519 68 P HA 0.225 nan 4.420 nan 0.000 0.268 68 P C -2.441 174.763 177.300 -0.159 0.000 1.204 68 P CA -0.555 62.392 63.100 -0.255 0.000 0.768 68 P CB -0.020 31.625 31.700 -0.091 0.000 0.842 69 P HA -0.026 nan 4.420 nan 0.000 0.257 69 P C 0.446 177.716 177.300 -0.050 0.000 1.189 69 P CA 0.515 63.551 63.100 -0.107 0.000 0.780 69 P CB 0.229 31.863 31.700 -0.109 0.000 0.772 70 K N 1.535 121.907 120.400 -0.047 0.000 2.358 70 K HA 0.128 4.448 4.320 0.000 0.000 0.197 70 K C 0.880 177.451 176.600 -0.048 0.000 1.025 70 K CA 0.513 56.783 56.287 -0.029 0.000 1.104 70 K CB 0.388 32.880 32.500 -0.013 0.000 0.855 70 K HN 0.318 nan 8.250 nan 0.000 0.531 71 T N -0.142 114.370 114.554 -0.070 0.000 2.969 71 T HA 0.098 4.448 4.350 0.000 0.000 0.250 71 T C 0.776 175.407 174.700 -0.116 0.000 1.021 71 T CA -0.252 61.801 62.100 -0.078 0.000 1.003 71 T CB 0.727 69.554 68.868 -0.067 0.000 1.040 71 T HN 0.089 nan 8.240 nan 0.000 0.492 72 R N 1.452 121.854 120.500 -0.163 0.000 2.570 72 R HA 0.304 4.644 4.340 0.000 0.000 0.277 72 R C 1.388 177.524 176.300 -0.274 0.000 1.039 72 R CA 0.244 56.175 56.100 -0.282 0.000 1.065 72 R CB 0.310 30.396 30.300 -0.356 0.000 0.964 72 R HN 0.221 nan 8.270 nan 0.000 0.428 73 A N 5.219 127.851 122.820 -0.314 0.000 1.968 73 A HA 0.005 4.325 4.320 0.000 0.000 0.217 73 A C 0.269 177.829 177.584 -0.041 0.000 1.169 73 A CA 0.978 52.944 52.037 -0.117 0.000 0.638 73 A CB -0.299 18.739 19.000 0.062 0.000 0.812 73 A HN 0.678 nan 8.150 nan 0.000 0.446 74 F N -4.960 114.960 119.950 -0.050 0.000 2.790 74 F HA 0.657 5.184 4.527 0.000 0.000 0.337 74 F C 0.881 176.590 175.800 -0.152 0.000 1.163 74 F CA -1.332 56.617 58.000 -0.084 0.000 0.997 74 F CB 0.376 39.341 39.000 -0.059 0.000 1.437 74 F HN 0.403 nan 8.300 nan 0.000 0.512 75 G N 0.983 109.862 108.800 0.132 0.000 2.323 75 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 75 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 75 G C -0.138 174.563 174.900 -0.330 0.000 1.040 75 G CA 0.539 45.577 45.100 -0.103 0.000 0.942 75 G HN 0.884 nan 8.290 nan 0.000 0.506 76 R N -1.500 118.736 120.500 -0.440 0.000 2.888 76 R HA 0.777 5.117 4.340 0.000 0.000 0.266 76 R C -1.057 174.731 176.300 -0.854 0.000 1.020 76 R CA -0.962 54.843 56.100 -0.492 0.000 0.963 76 R CB 0.938 31.115 30.300 -0.205 0.000 1.197 76 R HN 0.015 nan 8.270 nan 0.000 0.481 77 F N -0.265 119.251 119.950 -0.725 0.000 2.495 77 F HA 0.324 4.851 4.527 0.000 0.000 0.327 77 F C 1.190 176.792 175.800 -0.329 0.000 1.103 77 F CA -0.364 57.192 58.000 -0.739 0.000 0.949 77 F CB 2.462 40.715 39.000 -1.245 0.000 1.142 77 F HN 0.509 nan 8.300 nan 0.000 0.457 78 T N 0.419 114.955 114.554 -0.030 0.000 2.976 78 T HA 0.006 4.356 4.350 0.000 0.000 0.257 78 T C -0.290 174.544 174.700 0.223 0.000 1.051 78 T CA 1.180 63.314 62.100 0.057 0.000 1.141 78 T CB -0.243 68.655 68.868 0.049 0.000 0.881 78 T HN 0.716 nan 8.240 nan 0.000 0.461 79 H N -1.275 118.048 119.070 0.422 0.000 2.933 79 H HA 0.783 5.339 4.556 0.000 0.000 0.310 79 H C -0.929 174.724 175.328 0.542 0.000 1.351 79 H CA -1.253 55.044 56.048 0.415 0.000 1.137 79 H CB 0.561 30.474 29.762 0.252 0.000 1.853 79 H HN 0.017 nan 8.280 nan 0.000 0.539 80 A N -0.008 123.144 122.820 0.552 0.000 2.302 80 A HA 0.805 5.125 4.320 0.000 0.000 0.285 80 A C 0.734 178.506 177.584 0.314 0.000 1.105 80 A CA 0.301 52.522 52.037 0.307 0.000 0.816 80 A CB -0.249 18.672 19.000 -0.132 0.000 1.067 80 A HN 1.719 nan 8.150 nan 0.000 0.489 81 G N -0.623 108.281 108.800 0.174 0.000 2.340 81 G HA2 0.400 4.360 3.960 0.000 0.000 0.282 81 G HA3 0.400 4.360 3.960 0.000 0.000 0.282 81 G C -0.750 174.134 174.900 -0.026 0.000 1.312 81 G CA -0.184 44.911 45.100 -0.007 0.000 0.942 81 G HN 1.139 nan 8.290 nan 0.000 0.495 82 S N -0.357 115.199 115.700 -0.240 0.000 2.475 82 S HA 0.747 5.217 4.470 0.000 0.000 0.298 82 S C -1.443 173.002 174.600 -0.257 0.000 1.119 82 S CA -0.271 57.851 58.200 -0.130 0.000 1.085 82 S CB 0.983 64.080 63.200 -0.172 0.000 1.028 82 S HN 0.476 nan 8.310 nan 0.000 0.489 83 Y N 0.977 121.283 120.300 0.009 0.000 2.350 83 Y HA 0.605 5.155 4.550 0.000 0.000 0.338 83 Y C 0.629 176.495 175.900 -0.057 0.000 0.961 83 Y CA -0.641 57.453 58.100 -0.009 0.000 1.100 83 Y CB 1.936 40.400 38.460 0.006 0.000 1.179 83 Y HN 0.537 nan 8.280 nan 0.000 0.454 84 T N 1.186 115.776 114.554 0.060 0.000 2.887 84 T HA 0.791 5.141 4.350 0.000 0.000 0.292 84 T C -1.188 173.495 174.700 -0.028 0.000 1.087 84 T CA -0.413 61.694 62.100 0.012 0.000 1.009 84 T CB 1.837 70.728 68.868 0.037 0.000 1.203 84 T HN 0.687 nan 8.240 nan 0.000 0.518 85 T N 1.200 115.733 114.554 -0.035 0.000 3.128 85 T HA 0.484 4.834 4.350 0.000 0.000 0.363 85 T C -0.760 173.928 174.700 -0.019 0.000 1.610 85 T CA -0.317 61.754 62.100 -0.050 0.000 1.126 85 T CB 0.888 69.678 68.868 -0.130 0.000 1.416 85 T HN 0.996 nan 8.240 nan 0.000 0.480 86 T N 3.272 117.816 114.554 -0.016 0.000 2.918 86 T HA 0.651 5.001 4.350 0.000 0.000 0.302 86 T C 0.187 174.838 174.700 -0.082 0.000 1.045 86 T CA -0.752 61.342 62.100 -0.009 0.000 1.114 86 T CB 0.286 69.127 68.868 -0.046 0.000 0.965 86 T HN 0.475 nan 8.240 nan 0.000 0.540 87 I N 1.491 122.047 120.570 -0.023 0.000 2.693 87 I HA 0.588 4.758 4.170 0.000 0.000 0.303 87 I C 0.456 176.545 176.117 -0.047 0.000 1.025 87 I CA -0.516 60.753 61.300 -0.051 0.000 1.086 87 I CB 1.983 39.990 38.000 0.012 0.000 1.268 87 I HN 0.873 nan 8.210 nan 0.000 0.440 88 T N 4.299 118.769 114.554 -0.140 0.000 2.883 88 T HA 0.397 4.747 4.350 0.000 0.000 0.301 88 T C -0.410 174.112 174.700 -0.297 0.000 1.158 88 T CA -0.450 61.506 62.100 -0.239 0.000 1.007 88 T CB 0.933 69.797 68.868 -0.007 0.000 1.186 88 T HN 0.619 nan 8.240 nan 0.000 0.499 89 R N 1.392 121.450 120.500 -0.735 0.000 3.158 89 R HA -0.133 4.207 4.340 0.000 0.000 0.244 89 R C -2.319 173.970 176.300 -0.020 0.000 0.900 89 R CA 0.493 56.434 56.100 -0.265 0.000 0.618 89 R CB -2.105 28.188 30.300 -0.012 0.000 1.061 89 R HN 0.586 nan 8.270 nan 0.000 0.471 90 P HA -0.146 nan 4.420 nan 0.000 0.216 90 P C 1.356 178.711 177.300 0.092 0.000 1.153 90 P CA 1.379 64.521 63.100 0.071 0.000 0.858 90 P CB 0.137 31.871 31.700 0.058 0.000 0.789 91 T N 0.049 114.640 114.554 0.062 0.000 2.684 91 T HA -0.171 4.179 4.350 0.000 0.000 0.267 91 T C 1.676 176.366 174.700 -0.017 0.000 1.036 91 T CA 1.209 63.332 62.100 0.039 0.000 1.148 91 T CB -1.035 67.861 68.868 0.046 0.000 0.863 91 T HN 0.019 nan 8.240 nan 0.000 0.436 92 L N 0.421 121.586 121.223 -0.096 0.000 2.079 92 L HA 0.002 4.342 4.340 0.000 0.000 0.210 92 L C 1.320 177.965 176.870 -0.376 0.000 1.081 92 L CA 1.807 56.471 54.840 -0.294 0.000 0.752 92 L CB -0.693 41.065 42.059 -0.502 0.000 0.896 92 L HN 0.211 nan 8.230 nan 0.000 0.433 93 F N -1.061 118.886 119.950 -0.004 0.000 2.660 93 F HA 0.225 4.752 4.527 0.000 0.000 0.302 93 F C 2.092 177.927 175.800 0.059 0.000 1.103 93 F CA 0.066 58.090 58.000 0.039 0.000 1.340 93 F CB -0.433 38.602 39.000 0.059 0.000 1.048 93 F HN 0.038 nan 8.300 nan 0.000 0.551 94 R N 0.884 121.467 120.500 0.138 0.000 2.136 94 R HA -0.229 4.111 4.340 0.000 0.000 0.242 94 R C 2.091 178.430 176.300 0.064 0.000 1.131 94 R CA 2.531 58.681 56.100 0.084 0.000 0.937 94 R CB -1.019 29.308 30.300 0.044 0.000 0.863 94 R HN 0.134 nan 8.270 nan 0.000 0.435 95 S N -0.596 115.143 115.700 0.064 0.000 2.359 95 S HA -0.218 4.252 4.470 0.000 0.000 0.222 95 S C 1.640 176.254 174.600 0.023 0.000 1.038 95 S CA 1.477 59.700 58.200 0.039 0.000 1.051 95 S CB -0.852 62.378 63.200 0.049 0.000 0.944 95 S HN 0.526 nan 8.310 nan 0.000 0.433 96 Y N 2.283 122.567 120.300 -0.026 0.000 2.081 96 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 96 Y C 2.030 177.817 175.900 -0.189 0.000 1.163 96 Y CA 1.533 59.580 58.100 -0.088 0.000 1.135 96 Y CB -0.653 37.818 38.460 0.019 0.000 0.970 96 Y HN 0.144 nan 8.280 nan 0.000 0.498 97 L N 0.118 121.253 121.223 -0.147 0.000 2.079 97 L HA -0.257 4.083 4.340 0.000 0.000 0.210 97 L C 2.343 179.023 176.870 -0.315 0.000 1.081 97 L CA 1.746 56.413 54.840 -0.289 0.000 0.752 97 L CB -0.748 41.316 42.059 0.008 0.000 0.896 97 L HN 0.336 nan 8.230 nan 0.000 0.433 98 N N 0.273 118.863 118.700 -0.183 0.000 2.039 98 N HA -0.268 4.472 4.740 0.000 0.000 0.193 98 N C 1.854 177.238 175.510 -0.210 0.000 1.044 98 N CA 1.719 54.678 53.050 -0.151 0.000 0.847 98 N CB -0.128 38.310 38.487 -0.081 0.000 1.030 98 N HN 0.256 nan 8.380 nan 0.000 0.422 99 E N -0.481 119.579 120.200 -0.233 0.000 2.086 99 E HA -0.296 4.054 4.350 0.000 0.000 0.200 99 E C 1.583 177.982 176.600 -0.335 0.000 1.012 99 E CA 1.353 57.611 56.400 -0.238 0.000 0.812 99 E CB -0.046 29.513 29.700 -0.235 0.000 0.743 99 E HN 0.469 nan 8.360 nan 0.000 0.453 100 Q N 0.311 119.739 119.800 -0.620 0.000 2.016 100 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 100 Q C 2.575 178.290 176.000 -0.476 0.000 0.978 100 Q CA 0.927 56.262 55.803 -0.780 0.000 0.833 100 Q CB -0.486 27.206 28.738 -1.744 0.000 0.895 100 Q HN 0.402 nan 8.270 nan 0.000 0.427 101 L N 0.472 121.465 121.223 -0.384 0.000 2.083 101 L HA -0.189 4.151 4.340 0.000 0.000 0.209 101 L C 2.429 179.288 176.870 -0.018 0.000 1.083 101 L CA 1.375 56.160 54.840 -0.092 0.000 0.752 101 L CB -0.679 41.342 42.059 -0.063 0.000 0.899 101 L HN 0.235 nan 8.230 nan 0.000 0.433 102 T N 0.245 114.761 114.554 -0.063 0.000 2.720 102 T HA -0.198 4.152 4.350 0.000 0.000 0.268 102 T C 1.953 176.702 174.700 0.082 0.000 1.037 102 T CA 1.288 63.406 62.100 0.030 0.000 1.144 102 T CB -0.248 68.612 68.868 -0.015 0.000 0.864 102 T HN 0.197 nan 8.240 nan 0.000 0.444 103 L N 0.322 121.548 121.223 0.005 0.000 2.012 103 L HA -0.072 4.268 4.340 0.000 0.000 0.210 103 L C 2.434 179.360 176.870 0.094 0.000 1.073 103 L CA 1.271 56.128 54.840 0.028 0.000 0.748 103 L CB -0.542 41.507 42.059 -0.017 0.000 0.891 103 L HN 0.278 nan 8.230 nan 0.000 0.431 104 L N -2.201 119.062 121.223 0.068 0.000 2.217 104 L HA -0.209 4.131 4.340 0.000 0.000 0.211 104 L C 2.519 179.571 176.870 0.304 0.000 1.107 104 L CA 0.762 55.684 54.840 0.137 0.000 0.783 104 L CB -0.587 41.495 42.059 0.039 0.000 0.919 104 L HN 0.194 nan 8.230 nan 0.000 0.442 105 Y N 1.096 121.468 120.300 0.119 0.000 2.133 105 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 105 Y C 2.671 178.648 175.900 0.127 0.000 1.134 105 Y CA 1.605 59.780 58.100 0.124 0.000 1.133 105 Y CB -0.176 38.328 38.460 0.074 0.000 0.987 105 Y HN 0.155 nan 8.280 nan 0.000 0.502 106 Q N -0.380 119.503 119.800 0.138 0.000 1.969 106 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 106 Q C 1.876 177.882 176.000 0.010 0.000 0.978 106 Q CA 1.379 57.189 55.803 0.012 0.000 0.830 106 Q CB -0.300 28.476 28.738 0.063 0.000 0.896 106 Q HN 0.445 nan 8.270 nan 0.000 0.431 107 D N -0.472 119.956 120.400 0.046 0.000 2.265 107 D HA -0.146 4.494 4.640 0.000 0.000 0.208 107 D C 0.913 177.112 176.300 -0.169 0.000 0.977 107 D CA 1.394 55.360 54.000 -0.057 0.000 0.871 107 D CB 0.165 40.935 40.800 -0.049 0.000 0.925 107 D HN 0.320 nan 8.370 nan 0.000 0.485 108 Y N -1.122 119.196 120.300 0.030 0.000 2.448 108 Y HA 0.278 4.828 4.550 0.000 0.000 0.257 108 Y C 1.353 177.369 175.900 0.193 0.000 1.089 108 Y CA 0.043 58.204 58.100 0.102 0.000 1.245 108 Y CB 0.894 39.303 38.460 -0.084 0.000 1.282 108 Y HN -0.107 nan 8.280 nan 0.000 0.529 109 G N 1.734 110.648 108.800 0.191 0.000 2.359 109 G HA2 -0.080 3.880 3.960 0.000 0.000 0.298 109 G HA3 -0.080 3.880 3.960 0.000 0.000 0.298 109 G C 0.096 175.127 174.900 0.218 0.000 1.030 109 G CA 0.179 45.316 45.100 0.062 0.000 1.149 109 G HN 0.600 nan 8.290 nan 0.000 0.512 110 A N 0.252 123.248 122.820 0.293 0.000 2.316 110 A HA 0.678 4.998 4.320 0.000 0.000 0.284 110 A C 0.224 178.027 177.584 0.365 0.000 1.115 110 A CA -0.291 51.958 52.037 0.353 0.000 0.812 110 A CB 0.603 19.824 19.000 0.369 0.000 1.064 110 A HN 1.200 nan 8.150 nan 0.000 0.489 111 H N 1.657 120.856 119.070 0.214 0.000 2.723 111 H HA 0.505 5.061 4.556 0.000 0.000 0.294 111 H C -0.585 174.849 175.328 0.177 0.000 1.079 111 H CA -0.257 55.901 56.048 0.184 0.000 1.411 111 H CB -0.076 29.757 29.762 0.118 0.000 1.439 111 H HN 0.447 nan 8.280 nan 0.000 0.474 112 I N 4.571 125.023 120.570 -0.197 0.000 2.359 112 I HA 0.283 4.453 4.170 0.000 0.000 0.294 112 I C -0.237 175.668 176.117 -0.353 0.000 0.987 112 I CA -0.591 60.601 61.300 -0.180 0.000 1.225 112 I CB 1.412 39.379 38.000 -0.055 0.000 1.366 112 I HN 0.666 nan 8.210 nan 0.000 0.466 113 S N 5.136 120.711 115.700 -0.209 0.000 2.536 113 S HA 0.732 5.202 4.470 0.000 0.000 0.271 113 S C -1.130 173.452 174.600 -0.031 0.000 1.134 113 S CA -0.707 57.414 58.200 -0.132 0.000 0.897 113 S CB 1.999 65.133 63.200 -0.111 0.000 1.094 113 S HN 0.268 nan 8.310 nan 0.000 0.473 114 V N 4.190 124.104 119.914 -0.001 0.000 2.540 114 V HA 0.793 4.913 4.120 0.000 0.000 0.302 114 V C -0.823 175.298 176.094 0.046 0.000 1.035 114 V CA -0.389 61.929 62.300 0.031 0.000 0.873 114 V CB 1.430 33.275 31.823 0.037 0.000 0.992 114 V HN 1.034 nan 8.190 nan 0.000 0.428 115 Q N 4.306 124.141 119.800 0.059 0.000 2.534 115 Q HA 0.578 4.918 4.340 0.000 0.000 0.290 115 Q C -3.277 172.771 176.000 0.080 0.000 0.991 115 Q CA -2.453 53.388 55.803 0.063 0.000 0.783 115 Q CB 1.706 30.477 28.738 0.054 0.000 1.470 115 Q HN 0.339 nan 8.270 nan 0.000 0.406 116 P HA 0.063 nan 4.420 nan 0.000 0.268 116 P C -0.191 177.161 177.300 0.086 0.000 1.204 116 P CA 0.450 63.605 63.100 0.091 0.000 0.768 116 P CB 0.731 32.472 31.700 0.067 0.000 0.842 117 S N 2.755 118.528 115.700 0.121 0.000 2.671 117 S HA 0.190 4.660 4.470 0.000 0.000 0.272 117 S C 0.745 175.361 174.600 0.027 0.000 1.174 117 S CA -0.304 57.955 58.200 0.098 0.000 1.004 117 S CB 0.540 63.858 63.200 0.198 0.000 1.077 117 S HN 0.307 nan 8.310 nan 0.000 0.553 118 Q N 0.067 119.794 119.800 -0.123 0.000 2.282 118 Q HA 0.223 4.563 4.340 0.000 0.000 0.206 118 Q C -0.520 175.337 176.000 -0.237 0.000 0.878 118 Q CA 0.274 55.957 55.803 -0.200 0.000 0.944 118 Q CB -0.098 28.472 28.738 -0.279 0.000 1.100 118 Q HN 0.643 nan 8.270 nan 0.000 0.509 119 H N 0.852 120.027 119.070 0.176 0.000 2.488 119 H HA 0.331 4.887 4.556 0.000 0.000 0.322 119 H C -0.070 175.448 175.328 0.316 0.000 1.078 119 H CA -0.163 56.028 56.048 0.238 0.000 1.260 119 H CB 1.043 30.955 29.762 0.249 0.000 1.425 119 H HN 0.051 nan 8.280 nan 0.000 0.471 120 E N 2.855 123.276 120.200 0.368 0.000 2.313 120 E HA 0.248 4.598 4.350 0.000 0.000 0.272 120 E C 0.261 177.006 176.600 0.241 0.000 1.038 120 E CA -0.635 55.932 56.400 0.279 0.000 0.863 120 E CB 1.773 31.636 29.700 0.272 0.000 1.060 120 E HN 0.447 nan 8.360 nan 0.000 0.402 121 I N 4.116 124.662 120.570 -0.041 0.000 2.452 121 I HA 0.091 4.261 4.170 0.000 0.000 0.287 121 I C -2.120 174.033 176.117 0.060 0.000 1.079 121 I CA -1.957 59.223 61.300 -0.201 0.000 1.387 121 I CB 0.253 37.979 38.000 -0.456 0.000 1.404 121 I HN 0.118 nan 8.210 nan 0.000 0.522 122 P HA -0.092 nan 4.420 nan 0.000 0.263 122 P C 0.290 177.483 177.300 -0.179 0.000 1.195 122 P CA 0.065 63.140 63.100 -0.042 0.000 0.762 122 P CB 0.218 31.819 31.700 -0.166 0.000 0.799 123 Y N 5.735 125.947 120.300 -0.147 0.000 2.228 123 Y HA -0.156 4.394 4.550 0.000 0.000 0.285 123 Y C -1.160 174.606 175.900 -0.223 0.000 1.178 123 Y CA 1.360 59.334 58.100 -0.210 0.000 1.202 123 Y CB -2.897 35.410 38.460 -0.256 0.000 0.974 123 Y HN 0.354 nan 8.280 nan 0.000 0.527 124 P HA -0.138 nan 4.420 nan 0.000 0.220 124 P C 0.774 177.898 177.300 -0.294 0.000 1.148 124 P CA 1.638 64.393 63.100 -0.575 0.000 0.803 124 P CB -0.261 30.950 31.700 -0.814 0.000 0.782 125 Y N -1.207 119.041 120.300 -0.086 0.000 2.544 125 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 125 Y C 1.981 177.878 175.900 -0.006 0.000 1.141 125 Y CA 0.079 58.171 58.100 -0.014 0.000 1.299 125 Y CB -1.254 37.244 38.460 0.063 0.000 1.030 125 Y HN -0.096 nan 8.280 nan 0.000 0.543 126 V N -2.970 116.988 119.914 0.074 0.000 3.650 126 V HA 0.180 4.300 4.120 0.000 0.000 0.271 126 V C 0.757 176.846 176.094 -0.007 0.000 1.281 126 V CA 0.078 62.384 62.300 0.011 0.000 1.120 126 V CB -0.462 31.322 31.823 -0.064 0.000 0.856 126 V HN 0.127 nan 8.190 nan 0.000 0.443 127 I N 2.572 123.145 120.570 0.004 0.000 2.270 127 I HA 0.131 4.301 4.170 0.000 0.000 0.300 127 I C 1.510 177.625 176.117 -0.003 0.000 1.186 127 I CA 0.173 61.469 61.300 -0.007 0.000 1.431 127 I CB 0.204 38.207 38.000 0.005 0.000 1.485 127 I HN 0.214 nan 8.210 nan 0.000 0.650 128 D N 4.299 124.695 120.400 -0.007 0.000 2.127 128 D HA -0.168 4.472 4.640 0.000 0.000 0.190 128 D C 1.818 178.111 176.300 -0.012 0.000 1.000 128 D CA 1.980 55.976 54.000 -0.006 0.000 0.839 128 D CB 0.151 40.943 40.800 -0.012 0.000 0.955 128 D HN 0.542 nan 8.370 nan 0.000 0.446 129 G N -0.759 108.032 108.800 -0.016 0.000 2.434 129 G HA2 0.043 4.003 3.960 0.000 0.000 0.150 129 G HA3 0.043 4.003 3.960 0.000 0.000 0.150 129 G C 0.340 175.231 174.900 -0.016 0.000 1.744 129 G CA 1.125 46.215 45.100 -0.017 0.000 0.973 129 G HN 0.504 nan 8.290 nan 0.000 0.397 130 S N -1.016 114.674 115.700 -0.016 0.000 2.745 130 S HA 0.573 5.043 4.470 0.000 0.000 0.292 130 S C -0.364 174.224 174.600 -0.019 0.000 1.133 130 S CA -0.640 57.550 58.200 -0.017 0.000 0.998 130 S CB 1.893 65.085 63.200 -0.014 0.000 1.087 130 S HN 0.423 nan 8.310 nan 0.000 0.551 131 E N 0.361 120.547 120.200 -0.024 0.000 2.425 131 E HA 0.306 4.656 4.350 0.000 0.000 0.258 131 E C -0.451 176.142 176.600 -0.011 0.000 1.151 131 E CA -0.053 56.334 56.400 -0.022 0.000 0.958 131 E CB 0.122 29.800 29.700 -0.036 0.000 0.968 131 E HN 0.511 nan 8.360 nan 0.000 0.451 132 L N 1.069 122.295 121.223 0.004 0.000 2.397 132 L HA 0.214 4.554 4.340 0.000 0.000 0.271 132 L C 0.316 177.186 176.870 0.000 0.000 1.148 132 L CA 0.156 54.996 54.840 0.001 0.000 0.825 132 L CB 0.651 42.715 42.059 0.008 0.000 1.117 132 L HN 0.522 nan 8.230 nan 0.000 0.456 133 T N 2.719 117.269 114.554 -0.006 0.000 3.584 133 T HA 0.331 4.681 4.350 0.000 0.000 0.259 133 T C -0.063 174.635 174.700 -0.003 0.000 1.009 133 T CA -0.537 61.561 62.100 -0.004 0.000 1.103 133 T CB -0.122 68.742 68.868 -0.007 0.000 1.099 133 T HN 0.083 nan 8.240 nan 0.000 0.539 134 L N 2.481 123.703 121.223 -0.001 0.000 2.476 134 L HA 0.388 4.728 4.340 0.000 0.000 0.255 134 L C 0.918 177.793 176.870 0.009 0.000 1.218 134 L CA -0.454 54.386 54.840 0.001 0.000 0.819 134 L CB 0.140 42.203 42.059 0.006 0.000 1.119 134 L HN 0.414 nan 8.230 nan 0.000 0.485 135 D N -0.931 119.475 120.400 0.009 0.000 2.384 135 D HA 0.129 4.769 4.640 0.000 0.000 0.244 135 D C 0.945 177.259 176.300 0.024 0.000 1.251 135 D CA -0.304 53.703 54.000 0.013 0.000 0.961 135 D CB 0.502 41.308 40.800 0.009 0.000 1.116 135 D HN 0.346 nan 8.370 nan 0.000 0.484 136 R N 0.066 120.580 120.500 0.023 0.000 2.094 136 R HA -0.117 4.223 4.340 0.000 0.000 0.239 136 R C 1.389 177.714 176.300 0.042 0.000 1.137 136 R CA 1.200 57.318 56.100 0.029 0.000 0.943 136 R CB -0.642 29.671 30.300 0.023 0.000 0.850 136 R HN 0.517 nan 8.270 nan 0.000 0.433 140 A N 1.663 124.519 122.820 0.060 0.000 1.940 140 A HA 0.150 4.470 4.320 0.000 0.000 0.219 140 A C 2.092 179.687 177.584 0.017 0.000 1.176 140 A CA 2.305 54.363 52.037 0.035 0.000 0.631 140 A CB -1.328 17.692 19.000 0.035 0.000 0.814 140 A HN 0.610 nan 8.150 nan 0.000 0.446 141 G N -0.445 108.412 108.800 0.096 0.000 2.402 141 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 141 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 141 G C 1.575 176.462 174.900 -0.022 0.000 1.162 141 G CA 0.900 46.077 45.100 0.128 0.000 0.777 141 G HN 0.414 nan 8.290 nan 0.000 0.539 142 L N 1.065 122.263 121.223 -0.041 0.000 1.970 142 L HA -0.131 4.209 4.340 0.000 0.000 0.212 142 L C 3.399 180.289 176.870 0.033 0.000 1.071 142 L CA 1.978 56.729 54.840 -0.149 0.000 0.751 142 L CB -0.859 40.934 42.059 -0.443 0.000 0.889 142 L HN 0.454 nan 8.230 nan 0.000 0.432 143 T N -2.824 111.778 114.554 0.081 0.000 2.977 143 T HA -0.246 4.104 4.350 0.000 0.000 0.271 143 T C 1.868 176.579 174.700 0.017 0.000 1.105 143 T CA 1.135 63.323 62.100 0.146 0.000 1.116 143 T CB -0.271 68.658 68.868 0.101 0.000 0.878 143 T HN 0.312 nan 8.240 nan 0.000 0.509 144 R N -0.762 119.664 120.500 -0.123 0.000 2.112 144 R HA 0.106 4.446 4.340 0.000 0.000 0.216 144 R C 1.130 177.157 176.300 -0.455 0.000 1.080 144 R CA 0.590 56.481 56.100 -0.349 0.000 0.996 144 R CB 0.095 30.042 30.300 -0.589 0.000 0.902 144 R HN 0.490 nan 8.270 nan 0.000 0.449 145 Y N -1.434 118.800 120.300 -0.111 0.000 2.467 145 Y HA 0.324 4.874 4.550 0.000 0.000 0.250 145 Y C -0.292 175.304 175.900 -0.506 0.000 1.155 145 Y CA -0.359 57.551 58.100 -0.316 0.000 1.249 145 Y CB 0.545 38.707 38.460 -0.496 0.000 1.146 145 Y HN -0.131 nan 8.280 nan 0.000 0.524 146 F N -0.109 119.855 119.950 0.023 0.000 2.618 146 F HA 0.551 5.078 4.527 0.000 0.000 0.332 146 F C -2.294 173.589 175.800 0.139 0.000 1.061 146 F CA -3.134 54.901 58.000 0.058 0.000 0.974 146 F CB 0.764 39.705 39.000 -0.098 0.000 1.310 146 F HN -0.331 nan 8.300 nan 0.000 0.491 147 P HA 0.111 nan 4.420 nan 0.000 0.265 147 P C -0.786 176.633 177.300 0.198 0.000 1.222 147 P CA 0.046 63.296 63.100 0.249 0.000 0.767 147 P CB 0.124 31.959 31.700 0.224 0.000 0.801 148 T N -0.588 114.036 114.554 0.116 0.000 2.925 148 T HA 0.372 4.722 4.350 0.000 0.000 0.285 148 T C 0.053 174.727 174.700 -0.044 0.000 1.021 148 T CA -0.864 61.230 62.100 -0.010 0.000 1.042 148 T CB 1.032 69.923 68.868 0.037 0.000 1.037 148 T HN 0.231 nan 8.240 nan 0.000 0.481 149 T N 1.685 116.153 114.554 -0.143 0.000 2.761 149 T HA 0.185 4.535 4.350 0.000 0.000 0.287 149 T C -0.380 174.312 174.700 -0.014 0.000 0.931 149 T CA -0.116 61.945 62.100 -0.064 0.000 1.164 149 T CB -0.782 68.018 68.868 -0.114 0.000 0.876 149 T HN 0.681 nan 8.240 nan 0.000 0.534 150 E N 3.859 124.070 120.200 0.018 0.000 2.187 150 E HA 0.337 4.687 4.350 0.000 0.000 0.268 150 E C -0.454 176.139 176.600 -0.012 0.000 0.896 150 E CA -0.886 55.519 56.400 0.009 0.000 0.766 150 E CB 1.326 31.042 29.700 0.027 0.000 1.142 150 E HN 0.427 nan 8.360 nan 0.000 0.408 151 L N 2.841 124.048 121.223 -0.026 0.000 2.650 151 L HA 0.201 4.541 4.340 0.000 0.000 0.239 151 L C 0.016 176.867 176.870 -0.032 0.000 1.412 151 L CA 0.348 55.157 54.840 -0.052 0.000 1.219 151 L CB -0.718 41.314 42.059 -0.046 0.000 1.534 151 L HN 0.456 nan 8.230 nan 0.000 0.430 152 A N 2.669 125.475 122.820 -0.022 0.000 2.394 152 A HA 0.721 5.041 4.320 0.000 0.000 0.333 152 A C 0.006 177.579 177.584 -0.017 0.000 1.397 152 A CA -0.335 51.697 52.037 -0.008 0.000 0.884 152 A CB 0.395 19.403 19.000 0.013 0.000 1.147 152 A HN 0.534 nan 8.150 nan 0.000 0.505 169 S N 1.731 117.452 115.700 0.035 0.000 2.542 169 S HA 0.715 5.185 4.470 0.000 0.000 0.276 169 S C -3.253 171.364 174.600 0.029 0.000 1.148 169 S CA -1.142 57.051 58.200 -0.012 0.000 0.886 169 S CB 2.106 65.158 63.200 -0.247 0.000 1.109 169 S HN 0.139 nan 8.310 nan 0.000 0.458 170 P HA 0.108 nan 4.420 nan 0.000 0.263 170 P C 0.395 177.707 177.300 0.021 0.000 1.195 170 P CA -0.199 62.907 63.100 0.010 0.000 0.762 170 P CB 0.444 32.126 31.700 -0.029 0.000 0.799 171 L N 3.860 125.013 121.223 -0.116 0.000 2.249 171 L HA 0.098 4.438 4.340 0.000 0.000 0.207 171 L C 0.693 177.219 176.870 -0.573 0.000 1.090 171 L CA 1.559 56.192 54.840 -0.346 0.000 0.802 171 L CB -0.361 41.393 42.059 -0.509 0.000 0.947 171 L HN 0.419 nan 8.230 nan 0.000 0.453 172 S N -3.466 111.989 115.700 -0.407 0.000 2.740 172 S HA 0.347 4.817 4.470 0.000 0.000 0.300 172 S C 0.834 175.223 174.600 -0.352 0.000 1.147 172 S CA -0.571 57.440 58.200 -0.315 0.000 0.871 172 S CB 0.388 63.538 63.200 -0.084 0.000 1.173 172 S HN 0.248 nan 8.310 nan 0.000 0.510 173 H N -0.448 118.469 119.070 -0.254 0.000 2.395 173 H HA 0.251 4.807 4.556 0.000 0.000 0.299 173 H C -0.462 174.407 175.328 -0.766 0.000 1.070 173 H CA 1.119 56.814 56.048 -0.588 0.000 1.356 173 H CB -0.034 29.173 29.762 -0.924 0.000 1.401 173 H HN 0.454 nan 8.280 nan 0.000 0.524 174 F N 1.573 121.552 119.950 0.048 0.000 2.551 174 F HA 0.207 4.734 4.527 0.000 0.000 0.316 174 F C 0.250 175.986 175.800 -0.107 0.000 1.089 174 F CA -1.522 56.457 58.000 -0.036 0.000 0.915 174 F CB 1.373 40.331 39.000 -0.071 0.000 1.186 174 F HN -0.032 nan 8.300 nan 0.000 0.456 175 D N 1.162 121.598 120.400 0.061 0.000 2.388 175 D HA 0.439 5.079 4.640 0.000 0.000 0.254 175 D C 1.011 177.211 176.300 -0.167 0.000 1.111 175 D CA -0.391 53.560 54.000 -0.082 0.000 0.993 175 D CB 1.015 41.742 40.800 -0.123 0.000 1.118 175 D HN 0.568 nan 8.370 nan 0.000 0.502 176 A N 0.932 123.560 122.820 -0.320 0.000 1.903 176 A HA -0.274 4.046 4.320 0.000 0.000 0.219 176 A C 2.201 179.503 177.584 -0.471 0.000 1.191 176 A CA 1.782 53.493 52.037 -0.543 0.000 0.638 176 A CB -0.636 17.677 19.000 -1.146 0.000 0.823 176 A HN 0.636 nan 8.150 nan 0.000 0.451 177 R N -1.426 118.843 120.500 -0.385 0.000 2.073 177 R HA -0.148 4.192 4.340 0.000 0.000 0.234 177 R C 2.461 178.719 176.300 -0.070 0.000 1.134 177 R CA 1.544 57.568 56.100 -0.126 0.000 0.952 177 R CB -0.369 29.910 30.300 -0.035 0.000 0.850 177 R HN 0.483 nan 8.270 nan 0.000 0.433 178 R N 1.278 121.736 120.500 -0.070 0.000 2.091 178 R HA -0.104 4.236 4.340 0.000 0.000 0.238 178 R C 1.955 178.243 176.300 -0.020 0.000 1.136 178 R CA 1.580 57.677 56.100 -0.006 0.000 0.959 178 R CB -0.864 29.473 30.300 0.061 0.000 0.856 178 R HN 0.068 nan 8.270 nan 0.000 0.437 179 V N 1.099 120.950 119.914 -0.104 0.000 2.307 179 V HA -0.198 3.922 4.120 0.000 0.000 0.245 179 V C 1.851 177.852 176.094 -0.154 0.000 1.045 179 V CA 2.195 64.407 62.300 -0.147 0.000 1.024 179 V CB -0.596 31.136 31.823 -0.152 0.000 0.651 179 V HN 0.309 nan 8.190 nan 0.000 0.449 180 D N -0.450 119.811 120.400 -0.231 0.000 2.144 180 D HA -0.176 4.464 4.640 0.000 0.000 0.199 180 D C 1.901 177.880 176.300 -0.534 0.000 0.984 180 D CA 1.234 54.954 54.000 -0.466 0.000 0.834 180 D CB -0.255 40.054 40.800 -0.819 0.000 0.955 180 D HN 0.435 nan 8.370 nan 0.000 0.465 181 F N 1.721 121.392 119.950 -0.464 0.000 2.091 181 F HA -0.235 4.292 4.527 0.000 0.000 0.299 181 F C 2.408 178.083 175.800 -0.209 0.000 1.103 181 F CA 1.518 59.402 58.000 -0.193 0.000 1.228 181 F CB -0.255 38.721 39.000 -0.040 0.000 0.984 181 F HN -0.164 nan 8.300 nan 0.000 0.477 182 S N 0.634 116.213 115.700 -0.201 0.000 2.414 182 S HA -0.035 4.435 4.470 0.000 0.000 0.227 182 S C 2.098 176.464 174.600 -0.390 0.000 1.022 182 S CA 0.981 58.973 58.200 -0.347 0.000 0.958 182 S CB -0.380 62.797 63.200 -0.039 0.000 0.797 182 S HN 0.359 nan 8.310 nan 0.000 0.493 183 L N 1.212 122.261 121.223 -0.289 0.000 2.046 183 L HA -0.133 4.207 4.340 0.000 0.000 0.208 183 L C 2.830 179.542 176.870 -0.262 0.000 1.077 183 L CA 1.274 55.960 54.840 -0.256 0.000 0.747 183 L CB -0.756 41.190 42.059 -0.188 0.000 0.896 183 L HN 0.323 nan 8.230 nan 0.000 0.432 184 A N 0.031 122.688 122.820 -0.272 0.000 1.902 184 A HA -0.245 4.075 4.320 0.000 0.000 0.217 184 A C 2.338 179.735 177.584 -0.312 0.000 1.181 184 A CA 1.760 53.664 52.037 -0.221 0.000 0.623 184 A CB -0.447 18.472 19.000 -0.134 0.000 0.818 184 A HN 0.233 nan 8.150 nan 0.000 0.443 185 R N -0.503 119.685 120.500 -0.519 0.000 2.073 185 R HA 0.030 4.370 4.340 0.000 0.000 0.234 185 R C 2.095 178.193 176.300 -0.337 0.000 1.134 185 R CA 1.252 56.970 56.100 -0.637 0.000 0.952 185 R CB -0.687 28.897 30.300 -1.193 0.000 0.850 185 R HN 0.565 nan 8.270 nan 0.000 0.433 186 L N -0.031 121.041 121.223 -0.253 0.000 2.013 186 L HA -0.265 4.075 4.340 0.000 0.000 0.212 186 L C 2.625 179.491 176.870 -0.006 0.000 1.073 186 L CA 1.780 56.576 54.840 -0.073 0.000 0.753 186 L CB -0.349 41.548 42.059 -0.270 0.000 0.890 186 L HN 0.230 nan 8.230 nan 0.000 0.432 187 R N -0.852 119.605 120.500 -0.073 0.000 2.080 187 R HA -0.278 4.062 4.340 0.000 0.000 0.236 187 R C 2.455 178.755 176.300 0.002 0.000 1.137 187 R CA 2.121 58.208 56.100 -0.023 0.000 0.943 187 R CB -0.436 29.833 30.300 -0.052 0.000 0.846 187 R HN 0.372 nan 8.270 nan 0.000 0.431 188 H N -0.674 118.304 119.070 -0.154 0.000 2.319 188 H HA -0.183 4.373 4.556 0.000 0.000 0.299 188 H C 1.541 176.850 175.328 -0.032 0.000 1.092 188 H CA 2.441 58.398 56.048 -0.153 0.000 1.302 188 H CB -0.387 29.161 29.762 -0.357 0.000 1.373 188 H HN 0.318 nan 8.280 nan 0.000 0.497 189 Y N -0.517 119.738 120.300 -0.075 0.000 2.242 189 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 189 Y C 2.899 178.757 175.900 -0.069 0.000 1.137 189 Y CA 1.627 59.667 58.100 -0.101 0.000 1.181 189 Y CB -0.658 37.799 38.460 -0.004 0.000 0.989 189 Y HN 0.253 nan 8.280 nan 0.000 0.527 190 T N -1.709 112.898 114.554 0.089 0.000 3.035 190 T HA 0.138 4.488 4.350 0.000 0.000 0.259 190 T C 1.553 175.982 174.700 -0.451 0.000 1.078 190 T CA 0.991 63.051 62.100 -0.066 0.000 1.132 190 T CB -0.623 68.356 68.868 0.186 0.000 0.900 190 T HN 0.539 nan 8.240 nan 0.000 0.480 191 G N 1.823 110.291 108.800 -0.554 0.000 2.221 191 G HA2 -0.217 3.743 3.960 0.000 0.000 0.265 191 G HA3 -0.217 3.743 3.960 0.000 0.000 0.265 191 G C 0.186 174.801 174.900 -0.475 0.000 1.041 191 G CA 0.514 45.005 45.100 -1.015 0.000 0.807 191 G HN 0.552 nan 8.290 nan 0.000 0.502 192 T N -0.013 114.419 114.554 -0.204 0.000 2.900 192 T HA 0.602 4.952 4.350 0.000 0.000 0.303 192 T C -2.937 171.771 174.700 0.013 0.000 1.142 192 T CA -0.917 61.147 62.100 -0.060 0.000 1.007 192 T CB 2.947 71.827 68.868 0.019 0.000 1.156 192 T HN -0.014 nan 8.240 nan 0.000 0.490 193 P HA 0.178 nan 4.420 nan 0.000 0.280 193 P C 1.223 178.470 177.300 -0.089 0.000 1.244 193 P CA -0.577 62.395 63.100 -0.213 0.000 0.784 193 P CB 0.589 31.968 31.700 -0.534 0.000 0.913 194 V N 0.776 120.660 119.914 -0.051 0.000 2.720 194 V HA -0.224 3.896 4.120 0.000 0.000 0.256 194 V C 1.319 177.405 176.094 -0.014 0.000 1.082 194 V CA 1.639 63.930 62.300 -0.015 0.000 1.101 194 V CB -1.413 30.269 31.823 -0.236 0.000 0.693 194 V HN 0.326 nan 8.190 nan 0.000 0.479 195 E N 0.382 120.494 120.200 -0.147 0.000 2.268 195 E HA -0.107 4.243 4.350 0.000 0.000 0.195 195 E C 1.913 178.555 176.600 0.069 0.000 0.995 195 E CA 1.595 57.939 56.400 -0.093 0.000 0.836 195 E CB -0.624 29.014 29.700 -0.104 0.000 0.763 195 E HN 0.882 nan 8.360 nan 0.000 0.491 196 H N -1.431 117.605 119.070 -0.057 0.000 2.548 196 H HA 0.125 4.681 4.556 0.000 0.000 0.265 196 H C -0.173 174.854 175.328 -0.502 0.000 0.969 196 H CA -0.775 55.161 56.048 -0.188 0.000 1.155 196 H CB 0.092 29.753 29.762 -0.169 0.000 1.394 196 H HN 0.061 nan 8.280 nan 0.000 0.570 197 F N 2.708 122.406 119.950 -0.420 0.000 2.578 197 F HA -0.043 4.484 4.527 0.000 0.000 0.376 197 F C 0.765 176.550 175.800 -0.026 0.000 1.085 197 F CA -0.039 57.788 58.000 -0.288 0.000 1.260 197 F CB 0.555 39.480 39.000 -0.124 0.000 1.095 197 F HN 0.137 nan 8.300 nan 0.000 0.573 198 Q N 5.323 125.244 119.800 0.202 0.000 2.205 198 Q HA 0.246 4.586 4.340 0.000 0.000 0.249 198 Q C -1.638 174.467 176.000 0.176 0.000 0.948 198 Q CA -2.073 53.860 55.803 0.217 0.000 0.895 198 Q CB 0.774 29.688 28.738 0.294 0.000 1.249 198 Q HN 0.281 nan 8.270 nan 0.000 0.458 199 P HA -0.028 nan 4.420 nan 0.000 0.226 199 P C -0.509 176.535 177.300 -0.426 0.000 1.153 199 P CA 1.026 63.991 63.100 -0.225 0.000 0.777 199 P CB 0.206 31.654 31.700 -0.421 0.000 0.794 200 F N -0.566 119.464 119.950 0.133 0.000 2.375 200 F HA 0.287 4.814 4.527 0.000 0.000 0.361 200 F C 0.244 176.090 175.800 0.077 0.000 1.117 200 F CA -1.109 56.955 58.000 0.107 0.000 1.037 200 F CB 0.974 40.043 39.000 0.115 0.000 1.192 200 F HN -0.413 nan 8.300 nan 0.000 0.452 201 V N 4.736 124.740 119.914 0.149 0.000 2.547 201 V HA 0.483 4.603 4.120 0.000 0.000 0.299 201 V C -0.582 175.411 176.094 -0.168 0.000 1.040 201 V CA -0.769 61.509 62.300 -0.035 0.000 0.913 201 V CB 1.969 33.723 31.823 -0.115 0.000 0.992 201 V HN 0.416 nan 8.190 nan 0.000 0.449 202 L N 4.286 125.324 121.223 -0.308 0.000 2.356 202 L HA 0.638 4.978 4.340 0.000 0.000 0.277 202 L C -0.938 175.709 176.870 -0.372 0.000 0.996 202 L CA -0.100 54.564 54.840 -0.293 0.000 0.822 202 L CB 1.496 43.395 42.059 -0.266 0.000 1.256 202 L HN 0.422 nan 8.230 nan 0.000 0.413 203 F N 1.488 121.376 119.950 -0.103 0.000 2.436 203 F HA 0.737 5.264 4.527 0.000 0.000 0.340 203 F C 0.615 176.305 175.800 -0.184 0.000 1.113 203 F CA -0.652 57.266 58.000 -0.137 0.000 1.022 203 F CB 2.082 40.985 39.000 -0.161 0.000 1.128 203 F HN 0.466 nan 8.300 nan 0.000 0.466 204 T N -0.988 113.592 114.554 0.043 0.000 2.906 204 T HA 0.414 4.764 4.350 0.000 0.000 0.295 204 T C -0.171 174.536 174.700 0.012 0.000 1.061 204 T CA -0.914 61.119 62.100 -0.111 0.000 1.000 204 T CB 1.814 70.572 68.868 -0.182 0.000 1.103 204 T HN 0.502 nan 8.240 nan 0.000 0.486 205 N N 0.079 118.780 118.700 0.003 0.000 2.235 205 N HA 0.162 4.902 4.740 0.000 0.000 0.231 205 N C -1.000 174.742 175.510 0.386 0.000 1.177 205 N CA -0.480 52.636 53.050 0.109 0.000 0.874 205 N CB 0.076 38.517 38.487 -0.077 0.000 1.097 205 N HN 0.642 nan 8.380 nan 0.000 0.518 206 Y N -0.062 120.420 120.300 0.302 0.000 2.361 206 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 206 Y C 1.279 177.389 175.900 0.351 0.000 1.044 206 Y CA -1.358 56.998 58.100 0.426 0.000 1.085 206 Y CB 1.626 40.512 38.460 0.710 0.000 1.194 206 Y HN -0.051 nan 8.280 nan 0.000 0.438 207 T N 4.107 118.669 114.554 0.012 0.000 2.721 207 T HA -0.162 4.188 4.350 0.000 0.000 0.268 207 T C 1.912 176.394 174.700 -0.363 0.000 1.038 207 T CA 2.355 64.327 62.100 -0.212 0.000 1.145 207 T CB 0.010 68.576 68.868 -0.502 0.000 0.858 207 T HN 0.755 nan 8.240 nan 0.000 0.459 208 R N -0.815 119.204 120.500 -0.801 0.000 2.127 208 R HA -0.089 4.251 4.340 0.000 0.000 0.238 208 R C 2.163 178.244 176.300 -0.365 0.000 1.134 208 R CA 1.451 57.170 56.100 -0.635 0.000 0.975 208 R CB -0.460 29.324 30.300 -0.859 0.000 0.865 208 R HN 0.560 nan 8.270 nan 0.000 0.447 209 Y N -0.268 119.901 120.300 -0.219 0.000 2.224 209 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 209 Y C 2.450 178.295 175.900 -0.092 0.000 1.146 209 Y CA 1.425 59.470 58.100 -0.091 0.000 1.182 209 Y CB -0.391 38.057 38.460 -0.021 0.000 0.983 209 Y HN -0.072 nan 8.280 nan 0.000 0.524 210 V N -0.570 119.355 119.914 0.019 0.000 2.548 210 V HA -0.182 3.938 4.120 0.000 0.000 0.249 210 V C 1.697 177.678 176.094 -0.187 0.000 1.055 210 V CA 2.178 64.385 62.300 -0.156 0.000 1.065 210 V CB -0.314 31.273 31.823 -0.393 0.000 0.681 210 V HN 0.252 nan 8.190 nan 0.000 0.462 211 D N 0.290 120.600 120.400 -0.150 0.000 2.092 211 D HA -0.202 4.438 4.640 0.000 0.000 0.193 211 D C 2.141 178.383 176.300 -0.096 0.000 0.994 211 D CA 1.986 55.904 54.000 -0.137 0.000 0.828 211 D CB -0.202 40.505 40.800 -0.154 0.000 0.963 211 D HN 0.568 nan 8.370 nan 0.000 0.450 212 E N -0.183 119.969 120.200 -0.080 0.000 2.110 212 E HA -0.130 4.220 4.350 0.000 0.000 0.193 212 E C 1.796 178.433 176.600 0.061 0.000 0.988 212 E CA 0.390 56.770 56.400 -0.034 0.000 0.804 212 E CB -0.380 29.276 29.700 -0.074 0.000 0.745 212 E HN 0.217 nan 8.360 nan 0.000 0.458 213 F N -0.261 119.639 119.950 -0.083 0.000 2.113 213 F HA -0.155 4.372 4.527 0.000 0.000 0.297 213 F C 2.008 177.808 175.800 -0.001 0.000 1.103 213 F CA 1.055 59.039 58.000 -0.027 0.000 1.248 213 F CB -0.432 38.515 39.000 -0.089 0.000 0.999 213 F HN -0.106 nan 8.300 nan 0.000 0.475 214 V N 1.313 121.156 119.914 -0.118 0.000 2.343 214 V HA -0.297 3.823 4.120 0.000 0.000 0.247 214 V C 2.623 178.610 176.094 -0.178 0.000 1.051 214 V CA 2.243 64.410 62.300 -0.222 0.000 1.036 214 V CB -0.805 30.885 31.823 -0.221 0.000 0.654 214 V HN 0.351 nan 8.190 nan 0.000 0.451 215 R N -0.884 119.556 120.500 -0.100 0.000 2.082 215 R HA -0.277 4.063 4.340 0.000 0.000 0.234 215 R C 2.207 178.470 176.300 -0.062 0.000 1.136 215 R CA 2.568 58.627 56.100 -0.069 0.000 0.935 215 R CB -0.642 29.638 30.300 -0.033 0.000 0.842 215 R HN 0.596 nan 8.270 nan 0.000 0.430 216 W N 1.107 122.278 121.300 -0.215 0.000 2.392 216 W HA -0.017 4.643 4.660 0.000 0.000 0.279 216 W C 1.765 178.098 176.519 -0.310 0.000 1.225 216 W CA 1.833 59.046 57.345 -0.220 0.000 1.233 216 W CB -0.489 28.852 29.460 -0.198 0.000 1.122 216 W HN 0.289 nan 8.180 nan 0.000 0.561 217 G N -0.325 108.231 108.800 -0.407 0.000 2.404 217 G HA2 -0.280 3.680 3.960 0.000 0.000 0.214 217 G HA3 -0.280 3.680 3.960 0.000 0.000 0.214 217 G C 1.377 175.975 174.900 -0.503 0.000 1.189 217 G CA 1.341 46.038 45.100 -0.672 0.000 0.789 217 G HN 0.326 nan 8.290 nan 0.000 0.533 218 C N 0.498 119.597 119.300 -0.336 0.000 2.413 218 C HA -0.058 4.402 4.460 0.000 0.000 0.277 218 C C 3.365 178.204 174.990 -0.252 0.000 1.265 218 C CA 1.396 60.266 59.018 -0.247 0.000 1.752 218 C CB -0.843 26.795 27.740 -0.169 0.000 1.998 218 C HN 0.498 nan 8.230 nan 0.000 0.489 219 S N -0.149 115.383 115.700 -0.280 0.000 2.353 219 S HA -0.222 4.248 4.470 0.000 0.000 0.222 219 S C 2.014 176.423 174.600 -0.319 0.000 1.035 219 S CA 1.649 59.692 58.200 -0.261 0.000 1.025 219 S CB -0.308 62.742 63.200 -0.249 0.000 0.902 219 S HN 0.609 nan 8.310 nan 0.000 0.440 220 Q N 0.767 120.262 119.800 -0.508 0.000 2.096 220 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 220 Q C 2.288 178.142 176.000 -0.243 0.000 0.982 220 Q CA 1.503 57.041 55.803 -0.442 0.000 0.850 220 Q CB -0.716 27.630 28.738 -0.654 0.000 0.901 220 Q HN 0.659 nan 8.270 nan 0.000 0.422 221 I N 0.210 120.635 120.570 -0.241 0.000 2.264 221 I HA -0.289 3.881 4.170 0.000 0.000 0.248 221 I C 1.836 177.872 176.117 -0.134 0.000 1.111 221 I CA 0.716 61.917 61.300 -0.165 0.000 1.382 221 I CB -0.202 37.687 38.000 -0.185 0.000 1.060 221 I HN 0.156 nan 8.210 nan 0.000 0.418 222 L N 0.047 121.184 121.223 -0.142 0.000 2.156 222 L HA -0.064 4.276 4.340 0.000 0.000 0.208 222 L C 1.034 177.847 176.870 -0.096 0.000 1.095 222 L CA 1.240 56.015 54.840 -0.108 0.000 0.770 222 L CB -0.879 41.117 42.059 -0.104 0.000 0.914 222 L HN 0.151 nan 8.230 nan 0.000 0.439 223 D N -0.051 120.282 120.400 -0.112 0.000 2.358 223 D HA 0.033 4.673 4.640 0.000 0.000 0.258 223 D C -1.715 174.536 176.300 -0.082 0.000 1.223 223 D CA -1.864 52.080 54.000 -0.092 0.000 0.886 223 D CB 1.436 42.175 40.800 -0.102 0.000 1.120 223 D HN -0.005 nan 8.370 nan 0.000 0.482 224 P HA -0.066 nan 4.420 nan 0.000 0.223 224 P C 0.398 177.662 177.300 -0.061 0.000 1.144 224 P CA 0.756 63.821 63.100 -0.058 0.000 0.783 224 P CB 0.351 32.025 31.700 -0.045 0.000 0.771 225 D N -1.644 118.718 120.400 -0.063 0.000 2.333 225 D HA 0.010 4.650 4.640 0.000 0.000 0.208 225 D C 0.749 176.997 176.300 -0.088 0.000 0.984 225 D CA 0.609 54.571 54.000 -0.063 0.000 0.873 225 D CB -0.064 40.707 40.800 -0.049 0.000 0.935 225 D HN 0.101 nan 8.370 nan 0.000 0.521 226 S N 1.072 116.709 115.700 -0.105 0.000 2.548 226 S HA 0.149 4.619 4.470 0.000 0.000 0.277 226 S C -1.681 172.792 174.600 -0.211 0.000 1.315 226 S CA -1.283 56.825 58.200 -0.153 0.000 1.050 226 S CB 1.653 64.780 63.200 -0.122 0.000 0.918 226 S HN -0.200 nan 8.310 nan 0.000 0.497 227 P HA 0.027 nan 4.420 nan 0.000 0.223 227 P C -0.726 176.361 177.300 -0.354 0.000 1.151 227 P CA 0.652 63.534 63.100 -0.364 0.000 0.787 227 P CB -0.024 31.403 31.700 -0.455 0.000 0.788 228 Y N 0.689 120.924 120.300 -0.108 0.000 2.537 228 Y HA 0.061 4.611 4.550 0.000 0.000 0.339 228 Y C 1.837 177.644 175.900 -0.155 0.000 1.066 228 Y CA -0.253 57.763 58.100 -0.140 0.000 1.357 228 Y CB -0.545 37.779 38.460 -0.226 0.000 1.175 228 Y HN 0.006 nan 8.280 nan 0.000 0.525 229 I N -0.610 119.956 120.570 -0.007 0.000 4.187 229 I HA 0.649 4.819 4.170 0.000 0.000 0.326 229 I C 0.579 176.609 176.117 -0.146 0.000 1.302 229 I CA -0.065 61.198 61.300 -0.063 0.000 1.196 229 I CB 0.479 38.460 38.000 -0.032 0.000 1.095 229 I HN 0.425 nan 8.210 nan 0.000 0.411 230 A N 1.500 124.189 122.820 -0.218 0.000 2.594 230 A HA 0.803 5.123 4.320 0.000 0.000 0.291 230 A C -1.806 175.483 177.584 -0.492 0.000 1.105 230 A CA -0.495 51.232 52.037 -0.517 0.000 0.694 230 A CB 2.123 20.622 19.000 -0.835 0.000 1.291 230 A HN 0.239 nan 8.150 nan 0.000 0.410 231 L N 0.844 121.682 121.223 -0.642 0.000 2.471 231 L HA 0.608 4.948 4.340 0.000 0.000 0.263 231 L C -0.287 176.382 176.870 -0.335 0.000 0.985 231 L CA 0.098 54.723 54.840 -0.358 0.000 0.868 231 L CB 1.587 43.507 42.059 -0.231 0.000 1.203 231 L HN 0.641 nan 8.230 nan 0.000 0.429 232 S N 4.120 119.716 115.700 -0.174 0.000 2.499 232 S HA 0.555 5.025 4.470 0.000 0.000 0.275 232 S C -0.315 174.309 174.600 0.041 0.000 1.257 232 S CA -0.328 57.913 58.200 0.067 0.000 1.050 232 S CB -0.094 63.313 63.200 0.345 0.000 0.937 232 S HN 0.777 nan 8.310 nan 0.000 0.490 233 C N 4.113 123.408 119.300 -0.009 0.000 2.435 233 C HA 0.790 5.250 4.460 0.000 0.000 0.333 233 C C 0.846 175.554 174.990 -0.469 0.000 1.202 233 C CA -1.183 57.683 59.018 -0.252 0.000 1.830 233 C CB 0.478 28.264 27.740 0.076 0.000 2.326 233 C HN 0.998 nan 8.230 nan 0.000 0.507 234 A N 1.807 123.997 122.820 -1.050 0.000 2.522 234 A HA 0.484 4.804 4.320 0.000 0.000 0.256 234 A C 1.304 178.605 177.584 -0.471 0.000 1.086 234 A CA 0.956 52.447 52.037 -0.909 0.000 0.763 234 A CB -0.732 17.467 19.000 -1.335 0.000 1.024 234 A HN 2.161 nan 8.150 nan 0.000 0.502 235 G N 0.994 109.590 108.800 -0.340 0.000 2.316 235 G HA2 0.247 4.207 3.960 0.000 0.000 0.203 235 G HA3 0.247 4.207 3.960 0.000 0.000 0.203 235 G C 1.348 176.242 174.900 -0.011 0.000 0.999 235 G CA 0.854 45.921 45.100 -0.054 0.000 0.649 235 G HN 2.608 nan 8.290 nan 0.000 0.489 236 G N -0.372 108.411 108.800 -0.029 0.000 2.545 236 G HA2 -0.153 3.807 3.960 0.000 0.000 0.195 236 G HA3 -0.153 3.807 3.960 0.000 0.000 0.195 236 G C 0.054 175.021 174.900 0.111 0.000 1.009 236 G CA 0.521 45.647 45.100 0.044 0.000 0.703 236 G HN 1.015 nan 8.290 nan 0.000 0.479 237 N N 0.581 119.340 118.700 0.098 0.000 2.356 237 N HA 0.314 5.054 4.740 0.000 0.000 0.252 237 N C -0.502 175.144 175.510 0.227 0.000 1.241 237 N CA 0.449 53.585 53.050 0.143 0.000 0.861 237 N CB 0.256 38.807 38.487 0.108 0.000 1.075 237 N HN 0.398 nan 8.380 nan 0.000 0.461 238 W N 5.922 127.232 121.300 0.018 0.000 2.453 238 W HA 0.453 5.113 4.660 0.000 0.000 0.310 238 W C -1.576 174.940 176.519 -0.005 0.000 1.000 238 W CA -0.512 56.832 57.345 -0.001 0.000 1.367 238 W CB 0.424 29.880 29.460 -0.006 0.000 1.269 238 W HN 0.343 nan 8.180 nan 0.000 0.418 239 I N 5.517 125.903 120.570 -0.307 0.000 2.336 239 I HA 0.268 4.438 4.170 0.000 0.000 0.292 239 I C 0.509 176.391 176.117 -0.391 0.000 0.991 239 I CA 0.053 61.204 61.300 -0.248 0.000 1.227 239 I CB 2.109 40.016 38.000 -0.156 0.000 1.366 239 I HN 0.204 nan 8.210 nan 0.000 0.466 240 T N 3.355 117.780 114.554 -0.214 0.000 2.864 240 T HA 0.530 4.880 4.350 0.000 0.000 0.289 240 T C 0.958 175.599 174.700 -0.098 0.000 1.082 240 T CA 0.042 62.038 62.100 -0.173 0.000 1.009 240 T CB 1.756 70.587 68.868 -0.061 0.000 1.234 240 T HN 0.602 nan 8.240 nan 0.000 0.526 241 A N 0.780 123.551 122.820 -0.082 0.000 2.076 241 A HA -0.006 4.314 4.320 0.000 0.000 0.220 241 A C 1.205 178.766 177.584 -0.039 0.000 1.160 241 A CA 1.789 53.788 52.037 -0.064 0.000 0.653 241 A CB -0.639 18.328 19.000 -0.056 0.000 0.801 241 A HN 0.840 nan 8.150 nan 0.000 0.455 242 E N -0.264 119.924 120.200 -0.019 0.000 2.830 242 E HA 0.245 4.595 4.350 0.000 0.000 0.225 242 E C -0.833 175.772 176.600 0.008 0.000 1.109 242 E CA -0.339 56.059 56.400 -0.002 0.000 1.392 242 E CB -0.109 29.598 29.700 0.012 0.000 1.349 242 E HN 0.154 nan 8.360 nan 0.000 0.433 243 T N 1.116 115.667 114.554 -0.005 0.000 2.859 243 T HA 0.130 4.480 4.350 0.000 0.000 0.281 243 T C 0.809 175.509 174.700 -0.000 0.000 1.005 243 T CA -0.690 61.413 62.100 0.006 0.000 1.025 243 T CB 2.040 70.904 68.868 -0.006 0.000 0.977 243 T HN 0.101 nan 8.240 nan 0.000 0.458 244 E N 1.886 122.092 120.200 0.010 0.000 2.008 244 E HA 0.027 4.377 4.350 0.000 0.000 0.191 244 E C 0.964 177.565 176.600 0.002 0.000 0.986 244 E CA 0.652 57.055 56.400 0.006 0.000 0.807 244 E CB -0.153 29.555 29.700 0.012 0.000 0.766 244 E HN 0.652 nan 8.360 nan 0.000 0.450 245 A N 2.293 125.119 122.820 0.009 0.000 2.690 245 A HA 0.383 4.703 4.320 0.000 0.000 0.342 245 A C -2.165 175.423 177.584 0.006 0.000 1.410 245 A CA -1.338 50.704 52.037 0.008 0.000 0.958 245 A CB 0.484 19.493 19.000 0.015 0.000 1.153 245 A HN -0.090 nan 8.150 nan 0.000 0.497 246 P HA 0.066 nan 4.420 nan 0.000 0.263 246 P C 0.317 177.613 177.300 -0.008 0.000 1.386 246 P CA 0.772 63.861 63.100 -0.018 0.000 0.797 246 P CB 0.393 32.067 31.700 -0.042 0.000 1.381 247 E N -0.679 119.526 120.200 0.008 0.000 2.364 247 E HA -0.038 4.312 4.350 0.000 0.000 0.196 247 E C 1.225 177.850 176.600 0.042 0.000 0.990 247 E CA 0.511 56.921 56.400 0.017 0.000 0.886 247 E CB -0.349 29.361 29.700 0.016 0.000 0.866 247 E HN 0.140 nan 8.360 nan 0.000 0.493 248 E N 0.678 120.907 120.200 0.049 0.000 2.526 248 E HA 0.056 4.406 4.350 0.000 0.000 0.198 248 E C 1.454 178.114 176.600 0.100 0.000 1.091 248 E CA 0.506 56.950 56.400 0.073 0.000 0.880 248 E CB -0.313 29.426 29.700 0.066 0.000 0.873 248 E HN 0.300 nan 8.360 nan 0.000 0.527 249 A N 0.574 123.448 122.820 0.090 0.000 1.873 249 A HA -0.131 4.189 4.320 0.000 0.000 0.218 249 A C 1.162 178.892 177.584 0.243 0.000 1.193 249 A CA 0.937 53.053 52.037 0.131 0.000 0.629 249 A CB -0.134 18.901 19.000 0.058 0.000 0.826 249 A HN 0.255 nan 8.150 nan 0.000 0.447 250 I N 0.646 121.332 120.570 0.192 0.000 2.412 250 I HA 0.154 4.324 4.170 0.000 0.000 0.279 250 I C 0.037 176.312 176.117 0.263 0.000 1.063 250 I CA -0.180 61.285 61.300 0.275 0.000 1.193 250 I CB 1.210 39.337 38.000 0.211 0.000 1.370 250 I HN 0.156 nan 8.210 nan 0.000 0.479 251 S N 3.481 119.327 115.700 0.243 0.000 2.474 251 S HA 0.095 4.566 4.470 0.000 0.000 0.276 251 S C 0.993 175.754 174.600 0.267 0.000 1.227 251 S CA -0.546 57.773 58.200 0.198 0.000 1.050 251 S CB 0.601 63.885 63.200 0.140 0.000 0.939 251 S HN 0.482 nan 8.310 nan 0.000 0.490 252 D N 3.736 124.303 120.400 0.280 0.000 2.228 252 D HA -0.122 4.518 4.640 0.000 0.000 0.203 252 D C 1.642 178.136 176.300 0.323 0.000 0.988 252 D CA 0.717 54.934 54.000 0.362 0.000 0.864 252 D CB -0.133 40.803 40.800 0.227 0.000 0.928 252 D HN 0.524 nan 8.370 nan 0.000 0.469 253 L N 0.432 121.777 121.223 0.204 0.000 2.265 253 L HA -0.055 4.285 4.340 0.000 0.000 0.215 253 L C 1.986 178.934 176.870 0.131 0.000 1.117 253 L CA 1.237 56.164 54.840 0.145 0.000 0.782 253 L CB -0.652 41.464 42.059 0.096 0.000 0.914 253 L HN -0.016 nan 8.230 nan 0.000 0.441 254 A N -0.952 121.945 122.820 0.129 0.000 1.908 254 A HA -0.237 4.083 4.320 0.000 0.000 0.218 254 A C 2.073 179.656 177.584 -0.002 0.000 1.181 254 A CA 1.775 53.834 52.037 0.037 0.000 0.627 254 A CB -1.164 17.729 19.000 -0.179 0.000 0.818 254 A HN 0.690 nan 8.150 nan 0.000 0.445 255 W N -0.083 121.320 121.300 0.173 0.000 2.825 255 W HA 0.011 4.671 4.660 0.000 0.000 0.243 255 W C 2.069 178.636 176.519 0.080 0.000 1.293 255 W CA 1.306 58.736 57.345 0.142 0.000 1.403 255 W CB -0.067 29.477 29.460 0.140 0.000 1.134 255 W HN 0.516 nan 8.180 nan 0.000 0.666 256 K N 0.630 121.151 120.400 0.201 0.000 2.276 256 K HA -0.025 4.295 4.320 0.000 0.000 0.198 256 K C 1.840 178.430 176.600 -0.017 0.000 1.052 256 K CA 0.564 56.914 56.287 0.105 0.000 0.984 256 K CB 0.171 32.724 32.500 0.090 0.000 0.836 256 K HN -0.097 nan 8.250 nan 0.000 0.490 257 K N -0.414 119.905 120.400 -0.136 0.000 2.137 257 K HA 0.001 4.321 4.320 0.000 0.000 0.202 257 K C -0.170 176.034 176.600 -0.660 0.000 1.052 257 K CA 0.793 56.821 56.287 -0.431 0.000 0.961 257 K CB 0.143 32.254 32.500 -0.649 0.000 0.741 257 K HN 0.226 nan 8.250 nan 0.000 0.452 258 H N 0.125 119.142 119.070 -0.088 0.000 2.529 258 H HA 0.221 4.777 4.556 0.000 0.000 0.348 258 H C -0.538 174.766 175.328 -0.040 0.000 1.079 258 H CA -0.735 55.238 56.048 -0.126 0.000 1.198 258 H CB 1.491 31.138 29.762 -0.192 0.000 1.521 258 H HN -0.049 nan 8.280 nan 0.000 0.514 262 A N 1.417 123.795 122.820 -0.737 0.000 2.423 262 A HA 0.935 5.255 4.320 0.000 0.000 0.304 262 A C -1.700 175.285 177.584 -0.998 0.000 1.104 262 A CA -0.555 51.129 52.037 -0.589 0.000 0.757 262 A CB 1.669 20.384 19.000 -0.475 0.000 1.313 262 A HN 0.438 nan 8.150 nan 0.000 0.423 263 W N 1.554 122.507 121.300 -0.578 0.000 3.042 263 W HA 0.374 5.034 4.660 0.000 0.000 0.337 263 W C -1.113 175.123 176.519 -0.472 0.000 1.086 263 W CA -0.286 56.833 57.345 -0.377 0.000 1.236 263 W CB 1.642 31.108 29.460 0.010 0.000 1.381 263 W HN 0.708 nan 8.180 nan 0.000 0.472 264 H N 4.032 123.188 119.070 0.143 0.000 2.539 264 H HA 0.354 4.910 4.556 0.000 0.000 0.332 264 H C -0.440 174.941 175.328 0.089 0.000 1.031 264 H CA -0.702 55.401 56.048 0.092 0.000 1.206 264 H CB 2.681 32.416 29.762 -0.044 0.000 1.446 264 H HN 0.150 nan 8.280 nan 0.000 0.496 265 L N 5.544 126.908 121.223 0.234 0.000 2.270 265 L HA 0.309 4.649 4.340 0.000 0.000 0.286 265 L C -0.029 176.937 176.870 0.160 0.000 1.059 265 L CA -0.409 54.442 54.840 0.019 0.000 0.839 265 L CB 0.050 41.950 42.059 -0.264 0.000 1.221 265 L HN 0.439 nan 8.230 nan 0.000 0.431 266 I N 2.766 123.390 120.570 0.090 0.000 2.612 266 I HA 0.336 4.506 4.170 0.000 0.000 0.295 266 I C 0.684 176.897 176.117 0.160 0.000 1.011 266 I CA -0.217 61.161 61.300 0.129 0.000 1.326 266 I CB 1.776 39.790 38.000 0.023 0.000 1.427 266 I HN 0.500 nan 8.210 nan 0.000 0.537 267 T N 0.644 115.282 114.554 0.140 0.000 2.901 267 T HA 0.581 4.931 4.350 0.000 0.000 0.293 267 T C 0.649 175.384 174.700 0.058 0.000 1.084 267 T CA -0.303 61.834 62.100 0.061 0.000 1.008 267 T CB 1.807 70.678 68.868 0.005 0.000 1.170 267 T HN 0.606 nan 8.240 nan 0.000 0.509 268 A N 1.263 124.099 122.820 0.026 0.000 1.940 268 A HA -0.074 4.246 4.320 0.000 0.000 0.219 268 A C 1.732 179.344 177.584 0.046 0.000 1.176 268 A CA 1.983 54.042 52.037 0.036 0.000 0.631 268 A CB -0.973 18.036 19.000 0.016 0.000 0.814 268 A HN 0.966 nan 8.150 nan 0.000 0.446 269 D N -1.454 118.972 120.400 0.043 0.000 2.325 269 D HA 0.259 4.899 4.640 0.000 0.000 0.225 269 D C 0.988 177.337 176.300 0.081 0.000 1.096 269 D CA 0.578 54.611 54.000 0.054 0.000 0.844 269 D CB -0.975 39.852 40.800 0.044 0.000 0.925 269 D HN 0.792 nan 8.370 nan 0.000 0.513 270 G N 1.289 110.148 108.800 0.098 0.000 2.333 270 G HA2 -0.264 3.696 3.960 0.000 0.000 0.296 270 G HA3 -0.264 3.696 3.960 0.000 0.000 0.296 270 G C 0.148 175.153 174.900 0.174 0.000 1.059 270 G CA -0.114 45.063 45.100 0.127 0.000 1.050 270 G HN 0.351 nan 8.290 nan 0.000 0.508 271 Q N -0.595 119.333 119.800 0.213 0.000 2.144 271 Q HA 0.342 4.682 4.340 0.000 0.000 0.305 271 Q C 1.266 177.493 176.000 0.378 0.000 0.876 271 Q CA 0.293 56.300 55.803 0.339 0.000 1.130 271 Q CB 0.774 29.674 28.738 0.270 0.000 1.267 271 Q HN 0.617 nan 8.270 nan 0.000 0.433 272 G N 0.524 109.553 108.800 0.382 0.000 2.546 272 G HA2 0.607 4.567 3.960 0.000 0.000 0.239 272 G HA3 0.607 4.567 3.960 0.000 0.000 0.239 272 G C -0.131 175.062 174.900 0.487 0.000 1.476 272 G CA -0.349 45.042 45.100 0.485 0.000 1.064 272 G HN 0.213 nan 8.290 nan 0.000 0.561 273 I N -0.284 120.533 120.570 0.412 0.000 2.499 273 I HA 0.280 4.450 4.170 0.000 0.000 0.288 273 I C -0.592 175.713 176.117 0.314 0.000 1.048 273 I CA -0.394 61.124 61.300 0.364 0.000 1.062 273 I CB 2.529 40.741 38.000 0.353 0.000 1.238 273 I HN 0.216 nan 8.210 nan 0.000 0.426 274 T N 6.974 121.647 114.554 0.199 0.000 2.829 274 T HA 0.565 4.915 4.350 0.000 0.000 0.282 274 T C -0.608 173.981 174.700 -0.184 0.000 0.990 274 T CA -0.344 61.799 62.100 0.071 0.000 1.028 274 T CB 1.372 70.354 68.868 0.190 0.000 0.951 274 T HN 0.360 nan 8.240 nan 0.000 0.460 275 L N 4.315 125.322 121.223 -0.360 0.000 2.376 275 L HA 0.766 5.106 4.340 0.000 0.000 0.275 275 L C -1.437 175.327 176.870 -0.177 0.000 0.987 275 L CA -0.712 53.862 54.840 -0.444 0.000 0.828 275 L CB 1.163 42.618 42.059 -1.007 0.000 1.249 275 L HN 0.388 nan 8.230 nan 0.000 0.409 276 V N 3.567 123.443 119.914 -0.063 0.000 2.448 276 V HA 0.355 4.475 4.120 0.000 0.000 0.295 276 V C -0.328 175.885 176.094 0.198 0.000 1.025 276 V CA -0.696 61.672 62.300 0.113 0.000 0.859 276 V CB 1.669 33.637 31.823 0.242 0.000 0.988 276 V HN 0.763 nan 8.190 nan 0.000 0.431 277 N N 3.912 122.756 118.700 0.241 0.000 2.521 277 N HA 0.273 5.013 4.740 0.000 0.000 0.236 277 N C 1.013 176.643 175.510 0.200 0.000 1.067 277 N CA -0.438 52.770 53.050 0.265 0.000 0.939 277 N CB 0.543 39.294 38.487 0.439 0.000 1.201 277 N HN 0.763 nan 8.380 nan 0.000 0.511 278 I N 0.340 120.980 120.570 0.118 0.000 3.111 278 I HA 0.277 4.447 4.170 0.000 0.000 0.272 278 I C 1.120 177.251 176.117 0.024 0.000 1.268 278 I CA 0.201 61.502 61.300 0.002 0.000 1.467 278 I CB -0.772 37.120 38.000 -0.179 0.000 1.087 278 I HN 0.497 nan 8.210 nan 0.000 0.467 279 G N 1.174 110.037 108.800 0.104 0.000 2.512 279 G HA2 -0.231 3.729 3.960 0.000 0.000 0.240 279 G HA3 -0.231 3.729 3.960 0.000 0.000 0.240 279 G C -0.482 174.461 174.900 0.071 0.000 1.246 279 G CA -0.052 45.123 45.100 0.125 0.000 0.919 279 G HN 0.553 nan 8.290 nan 0.000 0.577 280 V N 0.731 120.683 119.914 0.064 0.000 2.656 280 V HA 0.887 5.007 4.120 0.000 0.000 0.307 280 V C 0.535 176.637 176.094 0.013 0.000 1.051 280 V CA 1.405 63.731 62.300 0.043 0.000 0.893 280 V CB 1.130 33.008 31.823 0.091 0.000 0.999 280 V HN 3.009 nan 8.190 nan 0.000 0.426 281 G N 6.010 114.803 108.800 -0.012 0.000 2.592 281 G HA2 -0.009 3.951 3.960 0.000 0.000 0.685 281 G HA3 -0.009 3.951 3.960 0.000 0.000 0.685 281 G C -2.811 172.050 174.900 -0.066 0.000 1.278 281 G CA -0.171 44.917 45.100 -0.020 0.000 0.822 281 G HN 0.580 nan 8.290 nan 0.000 0.652 282 P HA 0.035 nan 4.420 nan 0.000 0.221 282 P C 2.067 179.308 177.300 -0.098 0.000 1.150 282 P CA 1.581 64.623 63.100 -0.096 0.000 0.800 282 P CB 0.234 31.888 31.700 -0.077 0.000 0.787 283 S N -0.615 115.046 115.700 -0.064 0.000 2.359 283 S HA -0.189 4.281 4.470 0.000 0.000 0.224 283 S C 1.808 176.341 174.600 -0.111 0.000 1.035 283 S CA 1.496 59.659 58.200 -0.062 0.000 1.018 283 S CB -1.136 62.049 63.200 -0.026 0.000 0.876 283 S HN 0.333 nan 8.310 nan 0.000 0.448 284 N N 0.924 119.547 118.700 -0.129 0.000 2.142 284 N HA -0.033 4.707 4.740 0.000 0.000 0.186 284 N C 2.018 177.368 175.510 -0.267 0.000 1.023 284 N CA 0.839 53.774 53.050 -0.192 0.000 0.852 284 N CB -0.211 38.184 38.487 -0.152 0.000 0.998 284 N HN 0.380 nan 8.380 nan 0.000 0.424 285 A N 2.000 124.657 122.820 -0.272 0.000 1.883 285 A HA -0.228 4.092 4.320 0.000 0.000 0.217 285 A C 2.088 179.454 177.584 -0.364 0.000 1.186 285 A CA 1.461 53.263 52.037 -0.392 0.000 0.624 285 A CB -0.526 18.270 19.000 -0.340 0.000 0.822 285 A HN 0.225 nan 8.150 nan 0.000 0.444 286 K N -0.992 119.265 120.400 -0.238 0.000 2.002 286 K HA -0.149 4.171 4.320 0.000 0.000 0.209 286 K C 2.070 178.560 176.600 -0.183 0.000 1.048 286 K CA 1.955 58.141 56.287 -0.168 0.000 0.930 286 K CB -0.493 31.948 32.500 -0.099 0.000 0.714 286 K HN 0.432 nan 8.250 nan 0.000 0.438 287 T N 1.877 116.305 114.554 -0.210 0.000 2.635 287 T HA -0.197 4.153 4.350 0.000 0.000 0.267 287 T C 1.829 176.320 174.700 -0.348 0.000 1.040 287 T CA 1.593 63.535 62.100 -0.264 0.000 1.156 287 T CB -0.278 68.431 68.868 -0.266 0.000 0.863 287 T HN 0.217 nan 8.240 nan 0.000 0.430 288 I N 0.842 121.214 120.570 -0.329 0.000 2.226 288 I HA -0.137 4.033 4.170 0.000 0.000 0.245 288 I C 2.438 178.408 176.117 -0.245 0.000 1.100 288 I CA 0.837 61.987 61.300 -0.250 0.000 1.374 288 I CB -0.582 37.255 38.000 -0.272 0.000 1.057 288 I HN 0.317 nan 8.210 nan 0.000 0.413 289 C N 0.374 119.466 119.300 -0.347 0.000 2.425 289 C HA -0.151 4.309 4.460 0.000 0.000 0.277 289 C C 2.410 177.360 174.990 -0.067 0.000 1.280 289 C CA 0.800 59.661 59.018 -0.262 0.000 1.744 289 C CB -1.294 26.312 27.740 -0.223 0.000 1.989 289 C HN 0.519 nan 8.230 nan 0.000 0.491 290 D N -0.030 120.286 120.400 -0.139 0.000 2.133 290 D HA -0.132 4.508 4.640 0.000 0.000 0.195 290 D C 1.957 177.982 176.300 -0.459 0.000 0.997 290 D CA 1.475 55.314 54.000 -0.269 0.000 0.840 290 D CB -0.390 40.202 40.800 -0.347 0.000 0.947 290 D HN 0.615 nan 8.370 nan 0.000 0.452 291 H N -0.697 118.276 119.070 -0.161 0.000 2.399 291 H HA 0.045 4.601 4.556 0.000 0.000 0.300 291 H C 2.111 177.292 175.328 -0.246 0.000 1.048 291 H CA 0.159 56.079 56.048 -0.214 0.000 1.370 291 H CB -0.633 29.053 29.762 -0.126 0.000 1.428 291 H HN 0.079 nan 8.280 nan 0.000 0.534 292 L N 1.596 122.802 121.223 -0.028 0.000 2.187 292 L HA -0.032 4.308 4.340 0.000 0.000 0.213 292 L C 2.350 179.264 176.870 0.073 0.000 1.100 292 L CA 1.384 56.236 54.840 0.020 0.000 0.765 292 L CB -0.897 41.269 42.059 0.178 0.000 0.904 292 L HN 0.187 nan 8.230 nan 0.000 0.437 293 A N -0.822 121.994 122.820 -0.007 0.000 1.978 293 A HA -0.174 4.146 4.320 0.000 0.000 0.220 293 A C 2.241 179.695 177.584 -0.215 0.000 1.170 293 A CA 1.904 53.888 52.037 -0.088 0.000 0.636 293 A CB -1.199 17.434 19.000 -0.611 0.000 0.810 293 A HN 0.489 nan 8.150 nan 0.000 0.448 294 V N -2.536 117.096 119.914 -0.471 0.000 2.913 294 V HA -0.020 4.100 4.120 0.000 0.000 0.260 294 V C 1.783 177.804 176.094 -0.121 0.000 1.098 294 V CA 1.569 63.604 62.300 -0.441 0.000 1.121 294 V CB -0.766 30.729 31.823 -0.546 0.000 0.714 294 V HN 0.452 nan 8.190 nan 0.000 0.487 295 L N -0.264 120.912 121.223 -0.079 0.000 2.591 295 L HA 0.292 4.632 4.340 0.000 0.000 0.228 295 L C 0.865 177.683 176.870 -0.087 0.000 1.133 295 L CA -0.134 54.702 54.840 -0.007 0.000 0.880 295 L CB -0.276 41.739 42.059 -0.074 0.000 1.033 295 L HN 0.328 nan 8.230 nan 0.000 0.450 296 R N -1.466 118.964 120.500 -0.116 0.000 3.205 296 R HA -0.142 4.198 4.340 0.000 0.000 0.249 296 R C -2.249 173.982 176.300 -0.116 0.000 0.937 296 R CA 0.024 56.031 56.100 -0.155 0.000 0.641 296 R CB -2.293 27.789 30.300 -0.363 0.000 1.114 296 R HN 0.247 nan 8.270 nan 0.000 0.451 297 P HA 0.014 nan 4.420 nan 0.000 0.270 297 P C 0.714 177.924 177.300 -0.150 0.000 1.227 297 P CA -0.193 62.856 63.100 -0.085 0.000 0.788 297 P CB 0.525 32.242 31.700 0.029 0.000 0.926 298 D N -0.778 119.477 120.400 -0.242 0.000 2.305 298 D HA 0.114 4.754 4.640 0.000 0.000 0.206 298 D C 0.203 176.390 176.300 -0.188 0.000 0.974 298 D CA 0.899 54.803 54.000 -0.160 0.000 0.871 298 D CB 0.511 41.078 40.800 -0.389 0.000 0.947 298 D HN 0.056 nan 8.370 nan 0.000 0.516 299 V N 0.263 120.066 119.914 -0.185 0.000 3.088 299 V HA 0.402 4.522 4.120 0.000 0.000 0.272 299 V C -2.153 173.983 176.094 0.070 0.000 1.611 299 V CA -0.961 61.276 62.300 -0.104 0.000 0.990 299 V CB 1.634 33.482 31.823 0.042 0.000 1.234 299 V HN 0.137 nan 8.190 nan 0.000 0.453 300 W N 6.127 127.467 121.300 0.067 0.000 2.957 300 W HA 0.888 5.548 4.660 0.000 0.000 0.336 300 W C -2.042 174.537 176.519 0.100 0.000 1.087 300 W CA -1.338 56.005 57.345 -0.003 0.000 1.235 300 W CB 0.700 30.135 29.460 -0.042 0.000 1.399 300 W HN 0.489 nan 8.180 nan 0.000 0.480 304 G N 3.697 112.422 108.800 -0.126 0.000 2.721 304 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 304 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 304 G C -1.002 174.041 174.900 0.239 0.000 1.383 304 G CA -0.596 44.441 45.100 -0.105 0.000 0.788 304 G HN 0.626 nan 8.290 nan 0.000 0.500 305 H N -2.369 116.868 119.070 0.279 0.000 2.509 305 H HA 0.767 5.323 4.556 0.000 0.000 0.359 305 H C 0.533 175.887 175.328 0.042 0.000 1.253 305 H CA -0.608 55.532 56.048 0.153 0.000 1.373 305 H CB 1.185 30.898 29.762 -0.081 0.000 1.555 305 H HN 0.956 nan 8.280 nan 0.000 0.586 306 C N -0.550 118.833 119.300 0.138 0.000 3.314 306 C HA 0.873 5.333 4.460 0.000 0.000 0.344 306 C C 0.300 175.330 174.990 0.067 0.000 1.461 306 C CA -0.545 58.525 59.018 0.087 0.000 1.249 306 C CB 1.039 28.800 27.740 0.034 0.000 1.632 306 C HN 1.243 nan 8.230 nan 0.000 0.452 307 G N 0.157 109.001 108.800 0.073 0.000 2.343 307 G HA2 0.617 4.577 3.960 0.000 0.000 0.319 307 G HA3 0.617 4.577 3.960 0.000 0.000 0.319 307 G C 0.115 175.046 174.900 0.051 0.000 1.126 307 G CA 0.079 45.233 45.100 0.092 0.000 0.889 307 G HN 1.531 nan 8.290 nan 0.000 0.457 308 G N 0.747 109.572 108.800 0.041 0.000 2.370 308 G HA2 0.420 4.380 3.960 0.000 0.000 0.272 308 G HA3 0.420 4.380 3.960 0.000 0.000 0.272 308 G C 0.693 175.639 174.900 0.078 0.000 1.208 308 G CA -0.577 44.536 45.100 0.021 0.000 0.856 308 G HN 0.568 nan 8.290 nan 0.000 0.500 309 L N 1.731 122.992 121.223 0.063 0.000 2.616 309 L HA 0.267 4.607 4.340 0.000 0.000 0.229 309 L C 0.770 177.751 176.870 0.185 0.000 1.110 309 L CA -0.040 54.886 54.840 0.143 0.000 0.884 309 L CB -0.046 42.066 42.059 0.088 0.000 1.115 309 L HN 0.247 nan 8.230 nan 0.000 0.481 310 R N 0.785 121.324 120.500 0.065 0.000 2.393 310 R HA 0.099 4.439 4.340 0.000 0.000 0.310 310 R C 1.057 177.233 176.300 -0.206 0.000 0.968 310 R CA -0.323 55.784 56.100 0.011 0.000 0.867 310 R CB 1.337 31.627 30.300 -0.017 0.000 1.124 310 R HN -0.044 nan 8.270 nan 0.000 0.450 311 E N 2.172 122.180 120.200 -0.320 0.000 2.136 311 E HA -0.229 4.121 4.350 0.000 0.000 0.202 311 E C 0.782 177.182 176.600 -0.332 0.000 1.019 311 E CA 2.381 58.412 56.400 -0.614 0.000 0.819 311 E CB 0.285 29.894 29.700 -0.152 0.000 0.739 311 E HN 0.567 nan 8.360 nan 0.000 0.458 312 S N -0.230 115.365 115.700 -0.175 0.000 2.555 312 S HA -0.047 4.423 4.470 0.000 0.000 0.230 312 S C 0.828 175.355 174.600 -0.122 0.000 0.978 312 S CA -0.054 58.073 58.200 -0.122 0.000 0.934 312 S CB -0.154 63.003 63.200 -0.073 0.000 0.766 312 S HN 0.214 nan 8.310 nan 0.000 0.533 313 Q N 1.032 120.746 119.800 -0.143 0.000 2.293 313 Q HA 0.675 5.015 4.340 0.000 0.000 0.251 313 Q C -0.502 175.420 176.000 -0.129 0.000 0.930 313 Q CA -0.306 55.426 55.803 -0.118 0.000 0.893 313 Q CB 1.387 30.067 28.738 -0.097 0.000 1.215 313 Q HN 0.458 nan 8.270 nan 0.000 0.425 314 A N 2.682 125.430 122.820 -0.119 0.000 2.337 314 A HA 0.505 4.825 4.320 0.000 0.000 0.329 314 A C -0.272 177.247 177.584 -0.110 0.000 1.146 314 A CA -0.814 51.148 52.037 -0.126 0.000 0.800 314 A CB 0.674 19.590 19.000 -0.140 0.000 1.220 314 A HN 0.775 nan 8.150 nan 0.000 0.472 315 I N 1.628 122.147 120.570 -0.085 0.000 2.752 315 I HA 0.217 4.387 4.170 0.000 0.000 0.289 315 I C 1.463 177.567 176.117 -0.021 0.000 1.197 315 I CA 2.015 63.297 61.300 -0.031 0.000 1.432 315 I CB 0.367 38.385 38.000 0.031 0.000 1.359 315 I HN 1.098 nan 8.210 nan 0.000 0.571 316 G N 4.180 112.964 108.800 -0.027 0.000 2.218 316 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 316 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 316 G C 0.051 174.704 174.900 -0.412 0.000 0.994 316 G CA -0.495 44.544 45.100 -0.102 0.000 0.637 316 G HN 0.561 nan 8.290 nan 0.000 0.505 317 D N -0.017 120.186 120.400 -0.329 0.000 2.360 317 D HA 0.533 5.173 4.640 0.000 0.000 0.242 317 D C 0.077 176.077 176.300 -0.500 0.000 1.184 317 D CA 0.404 54.164 54.000 -0.401 0.000 0.930 317 D CB 0.344 41.033 40.800 -0.185 0.000 1.161 317 D HN 0.196 nan 8.370 nan 0.000 0.447 318 Y N -0.805 119.472 120.300 -0.038 0.000 2.446 318 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 318 Y C 0.169 176.056 175.900 -0.021 0.000 1.055 318 Y CA -0.961 57.111 58.100 -0.047 0.000 1.101 318 Y CB 1.494 39.934 38.460 -0.034 0.000 1.221 318 Y HN -0.087 nan 8.280 nan 0.000 0.460 319 V N 4.150 124.163 119.914 0.165 0.000 2.483 319 V HA 0.337 4.457 4.120 0.000 0.000 0.297 319 V C -1.159 174.985 176.094 0.083 0.000 1.027 319 V CA -0.766 61.579 62.300 0.074 0.000 0.855 319 V CB 1.843 33.680 31.823 0.022 0.000 0.995 319 V HN 0.529 nan 8.190 nan 0.000 0.424 320 L N 5.369 126.619 121.223 0.046 0.000 2.276 320 L HA 0.837 5.177 4.340 0.000 0.000 0.286 320 L C 0.494 177.339 176.870 -0.042 0.000 1.024 320 L CA -0.124 54.745 54.840 0.048 0.000 0.826 320 L CB 1.024 43.133 42.059 0.083 0.000 1.211 320 L HN 0.750 nan 8.230 nan 0.000 0.422 321 A N 3.607 126.404 122.820 -0.039 0.000 2.409 321 A HA 0.397 4.717 4.320 0.000 0.000 0.267 321 A C 0.293 177.800 177.584 -0.128 0.000 1.127 321 A CA 0.085 52.014 52.037 -0.180 0.000 0.795 321 A CB -0.175 18.649 19.000 -0.293 0.000 1.061 321 A HN 0.956 nan 8.150 nan 0.000 0.502 322 H N 0.363 119.292 119.070 -0.235 0.000 2.755 322 H HA 0.640 5.196 4.556 0.000 0.000 0.273 322 H C -0.147 175.053 175.328 -0.212 0.000 1.055 322 H CA -0.354 55.595 56.048 -0.165 0.000 1.191 322 H CB -0.466 29.235 29.762 -0.101 0.000 1.536 322 H HN 0.998 nan 8.280 nan 0.000 0.529 323 A N -0.174 122.587 122.820 -0.098 0.000 2.549 323 A HA 0.568 4.888 4.320 0.000 0.000 0.291 323 A C -2.228 175.065 177.584 -0.485 0.000 1.034 323 A CA -0.909 50.996 52.037 -0.219 0.000 0.655 323 A CB 0.594 19.518 19.000 -0.126 0.000 1.299 323 A HN 0.154 nan 8.150 nan 0.000 0.427 324 Y N -0.455 119.845 120.300 0.001 0.000 2.442 324 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 324 Y C -0.348 175.508 175.900 -0.072 0.000 0.976 324 Y CA -0.714 57.361 58.100 -0.042 0.000 1.040 324 Y CB 2.176 40.600 38.460 -0.059 0.000 1.228 324 Y HN 0.630 nan 8.280 nan 0.000 0.451 325 L N 4.330 125.580 121.223 0.045 0.000 2.270 325 L HA 0.513 4.853 4.340 0.000 0.000 0.286 325 L C -0.362 176.488 176.870 -0.034 0.000 1.059 325 L CA -0.710 54.118 54.840 -0.021 0.000 0.839 325 L CB 0.348 42.356 42.059 -0.086 0.000 1.221 325 L HN 0.537 nan 8.230 nan 0.000 0.431 326 R N 3.661 124.141 120.500 -0.033 0.000 2.609 326 R HA 0.138 4.478 4.340 0.000 0.000 0.271 326 R C -0.441 175.789 176.300 -0.117 0.000 1.403 326 R CA 0.073 56.127 56.100 -0.076 0.000 1.138 326 R CB -0.040 30.215 30.300 -0.075 0.000 1.142 326 R HN 0.560 nan 8.270 nan 0.000 0.559 327 D N 0.735 121.035 120.400 -0.167 0.000 2.525 327 D HA -0.038 4.602 4.640 0.000 0.000 0.229 327 D C 0.392 176.404 176.300 -0.480 0.000 1.202 327 D CA 0.212 54.043 54.000 -0.281 0.000 0.828 327 D CB 0.544 41.256 40.800 -0.147 0.000 1.008 327 D HN 0.461 nan 8.370 nan 0.000 0.493 328 D N -0.880 119.310 120.400 -0.351 0.000 2.305 328 D HA -0.121 4.519 4.640 0.000 0.000 0.206 328 D C 0.817 176.985 176.300 -0.219 0.000 0.974 328 D CA 0.532 54.370 54.000 -0.269 0.000 0.871 328 D CB 0.007 40.712 40.800 -0.159 0.000 0.947 328 D HN 0.134 nan 8.370 nan 0.000 0.516 329 H N -0.511 118.548 119.070 -0.018 0.000 5.117 329 H HA -0.215 4.341 4.556 0.000 0.000 0.074 329 H C 1.876 177.193 175.328 -0.018 0.000 0.550 329 H CA 1.395 57.435 56.048 -0.012 0.000 1.091 329 H CB -1.641 28.122 29.762 0.001 0.000 0.520 329 H HN 0.251 nan 8.280 nan 0.000 0.712 330 V N 1.593 121.559 119.914 0.087 0.000 2.636 330 V HA -0.194 3.926 4.120 0.000 0.000 0.258 330 V C 2.117 178.219 176.094 0.013 0.000 1.092 330 V CA 2.444 64.766 62.300 0.038 0.000 1.110 330 V CB -0.417 31.405 31.823 -0.001 0.000 0.685 330 V HN 0.384 nan 8.190 nan 0.000 0.481 331 L N -1.127 120.094 121.223 -0.004 0.000 2.858 331 L HA 0.213 4.553 4.340 0.000 0.000 0.251 331 L C 1.649 178.515 176.870 -0.006 0.000 1.149 331 L CA -0.025 54.804 54.840 -0.018 0.000 0.955 331 L CB 0.066 42.090 42.059 -0.057 0.000 1.289 331 L HN 0.200 nan 8.230 nan 0.000 0.542 332 D N 1.416 121.827 120.400 0.018 0.000 2.149 332 D HA -0.228 4.412 4.640 0.000 0.000 0.194 332 D C 2.194 178.504 176.300 0.017 0.000 1.001 332 D CA 1.647 55.662 54.000 0.025 0.000 0.849 332 D CB 0.126 40.961 40.800 0.059 0.000 0.939 332 D HN 0.348 nan 8.370 nan 0.000 0.449 333 A N 0.461 123.292 122.820 0.018 0.000 1.858 333 A HA -0.151 4.169 4.320 0.000 0.000 0.216 333 A C 2.424 180.016 177.584 0.013 0.000 1.190 333 A CA 2.399 54.446 52.037 0.015 0.000 0.617 333 A CB -0.810 18.201 19.000 0.018 0.000 0.827 333 A HN 0.250 nan 8.150 nan 0.000 0.443 334 V N -4.135 115.785 119.914 0.011 0.000 3.129 334 V HA 0.337 4.457 4.120 0.000 0.000 0.259 334 V C 0.675 176.774 176.094 0.007 0.000 1.116 334 V CA 0.838 63.144 62.300 0.010 0.000 1.127 334 V CB -0.205 31.623 31.823 0.009 0.000 0.742 334 V HN 0.303 nan 8.190 nan 0.000 0.474 335 L N 1.761 122.983 121.223 -0.000 0.000 2.514 335 L HA 0.665 5.005 4.340 0.000 0.000 0.257 335 L C -2.837 174.027 176.870 -0.011 0.000 1.101 335 L CA -1.896 52.944 54.840 -0.001 0.000 0.911 335 L CB 1.337 43.386 42.059 -0.018 0.000 1.162 335 L HN 0.005 nan 8.230 nan 0.000 0.477 336 P HA 0.046 nan 4.420 nan 0.000 0.264 336 P C -2.077 175.214 177.300 -0.014 0.000 1.173 336 P CA -0.558 62.542 63.100 -0.000 0.000 0.761 336 P CB 0.188 31.891 31.700 0.006 0.000 0.794 337 P HA -0.160 nan 4.420 nan 0.000 0.226 337 P C 0.708 177.996 177.300 -0.020 0.000 1.146 337 P CA 1.288 64.378 63.100 -0.017 0.000 0.773 337 P CB -0.174 31.528 31.700 0.003 0.000 0.772 338 D N -1.664 118.729 120.400 -0.012 0.000 2.340 338 D HA -0.034 4.606 4.640 0.000 0.000 0.220 338 D C 0.388 176.678 176.300 -0.016 0.000 1.039 338 D CA 0.207 54.201 54.000 -0.010 0.000 0.866 338 D CB -0.050 40.749 40.800 -0.001 0.000 0.913 338 D HN 0.093 nan 8.370 nan 0.000 0.523 339 I N 3.567 124.119 120.570 -0.029 0.000 2.352 339 I HA 0.177 4.347 4.170 0.000 0.000 0.290 339 I C -2.015 174.043 176.117 -0.098 0.000 1.036 339 I CA -2.468 58.810 61.300 -0.037 0.000 1.336 339 I CB 0.490 38.474 38.000 -0.026 0.000 1.407 339 I HN -0.147 nan 8.210 nan 0.000 0.497 340 P HA 0.204 nan 4.420 nan 0.000 0.271 340 P C -0.708 176.456 177.300 -0.226 0.000 1.220 340 P CA -0.209 62.832 63.100 -0.098 0.000 0.768 340 P CB 1.192 32.871 31.700 -0.034 0.000 0.848 341 I N 5.968 126.413 120.570 -0.208 0.000 2.337 341 I HA 0.252 4.422 4.170 0.000 0.000 0.285 341 I C -1.223 174.914 176.117 0.032 0.000 1.041 341 I CA -2.586 58.546 61.300 -0.280 0.000 1.199 341 I CB 0.516 38.368 38.000 -0.246 0.000 1.370 341 I HN 0.281 nan 8.210 nan 0.000 0.470 342 P HA 0.311 nan 4.420 nan 0.000 0.289 342 P C -0.296 177.156 177.300 0.255 0.000 1.299 342 P CA -0.320 62.871 63.100 0.152 0.000 0.766 342 P CB 1.079 32.862 31.700 0.138 0.000 1.226 343 S N -0.595 115.187 115.700 0.137 0.000 2.593 343 S HA 0.485 4.955 4.470 0.000 0.000 0.297 343 S C 0.017 174.604 174.600 -0.021 0.000 1.112 343 S CA -0.578 57.680 58.200 0.096 0.000 1.043 343 S CB 0.496 63.738 63.200 0.069 0.000 1.054 343 S HN 0.220 nan 8.310 nan 0.000 0.516 344 I N 2.761 123.249 120.570 -0.137 0.000 2.307 344 I HA 0.269 4.439 4.170 0.000 0.000 0.289 344 I C 1.344 177.416 176.117 -0.075 0.000 1.021 344 I CA -0.613 60.596 61.300 -0.153 0.000 1.224 344 I CB -0.049 37.776 38.000 -0.291 0.000 1.376 344 I HN 0.803 nan 8.210 nan 0.000 0.470 345 A N 5.799 128.594 122.820 -0.042 0.000 1.903 345 A HA -0.212 4.108 4.320 0.000 0.000 0.219 345 A C 1.940 179.516 177.584 -0.013 0.000 1.191 345 A CA 1.724 53.748 52.037 -0.022 0.000 0.638 345 A CB -0.294 18.696 19.000 -0.018 0.000 0.823 345 A HN 0.680 nan 8.150 nan 0.000 0.451 346 E N -0.323 119.866 120.200 -0.018 0.000 2.070 346 E HA -0.138 4.212 4.350 0.000 0.000 0.197 346 E C 1.972 178.576 176.600 0.007 0.000 1.004 346 E CA 1.451 57.851 56.400 -0.000 0.000 0.805 346 E CB -0.638 29.061 29.700 -0.001 0.000 0.744 346 E HN 0.389 nan 8.360 nan 0.000 0.451 347 V N 1.077 120.980 119.914 -0.018 0.000 2.453 347 V HA -0.215 3.905 4.120 0.000 0.000 0.247 347 V C 2.194 178.309 176.094 0.034 0.000 1.048 347 V CA 1.381 63.682 62.300 0.002 0.000 1.049 347 V CB -0.486 31.313 31.823 -0.040 0.000 0.672 347 V HN 0.223 nan 8.190 nan 0.000 0.457 348 Q N 0.372 120.187 119.800 0.026 0.000 2.020 348 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 348 Q C 2.433 178.484 176.000 0.086 0.000 0.982 348 Q CA 1.701 57.535 55.803 0.052 0.000 0.838 348 Q CB -0.411 28.341 28.738 0.023 0.000 0.899 348 Q HN 0.598 nan 8.270 nan 0.000 0.423 349 R N 0.479 121.018 120.500 0.066 0.000 2.080 349 R HA -0.139 4.201 4.340 0.000 0.000 0.236 349 R C 2.363 178.740 176.300 0.129 0.000 1.137 349 R CA 1.456 57.619 56.100 0.105 0.000 0.943 349 R CB -0.594 29.745 30.300 0.065 0.000 0.846 349 R HN 0.277 nan 8.270 nan 0.000 0.431 350 A N 1.084 123.953 122.820 0.082 0.000 1.892 350 A HA -0.184 4.136 4.320 0.000 0.000 0.218 350 A C 2.058 179.679 177.584 0.062 0.000 1.188 350 A CA 1.307 53.382 52.037 0.063 0.000 0.631 350 A CB -0.509 18.521 19.000 0.051 0.000 0.822 350 A HN 0.133 nan 8.150 nan 0.000 0.447 351 L N -2.018 119.253 121.223 0.079 0.000 2.083 351 L HA -0.111 4.229 4.340 0.000 0.000 0.209 351 L C 2.316 179.236 176.870 0.083 0.000 1.083 351 L CA 1.839 56.721 54.840 0.070 0.000 0.752 351 L CB -1.346 40.768 42.059 0.091 0.000 0.899 351 L HN 0.601 nan 8.230 nan 0.000 0.433 352 Y N 0.623 120.926 120.300 0.003 0.000 2.133 352 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 352 Y C 2.380 178.279 175.900 -0.001 0.000 1.134 352 Y CA 1.822 59.924 58.100 0.004 0.000 1.133 352 Y CB -0.186 38.281 38.460 0.010 0.000 0.987 352 Y HN 0.266 nan 8.280 nan 0.000 0.502 353 D N 0.101 120.519 120.400 0.030 0.000 2.097 353 D HA -0.183 4.457 4.640 0.000 0.000 0.195 353 D C 2.279 178.519 176.300 -0.099 0.000 0.989 353 D CA 1.561 55.528 54.000 -0.057 0.000 0.827 353 D CB -0.728 40.092 40.800 0.034 0.000 0.966 353 D HN 0.456 nan 8.370 nan 0.000 0.456 354 A N 0.333 123.116 122.820 -0.061 0.000 2.024 354 A HA -0.165 4.155 4.320 0.000 0.000 0.220 354 A C 2.319 179.832 177.584 -0.118 0.000 1.164 354 A CA 1.952 53.946 52.037 -0.073 0.000 0.643 354 A CB -0.733 18.235 19.000 -0.054 0.000 0.806 354 A HN 0.226 nan 8.150 nan 0.000 0.451 355 T N -0.428 114.029 114.554 -0.162 0.000 2.857 355 T HA -0.065 4.285 4.350 0.000 0.000 0.266 355 T C 1.930 176.523 174.700 -0.178 0.000 1.048 355 T CA 1.446 63.427 62.100 -0.197 0.000 1.139 355 T CB -0.095 68.651 68.868 -0.203 0.000 0.874 355 T HN 0.528 nan 8.240 nan 0.000 0.455 356 K N 0.798 121.053 120.400 -0.242 0.000 1.985 356 K HA -0.007 4.313 4.320 0.000 0.000 0.210 356 K C 2.226 178.764 176.600 -0.103 0.000 1.047 356 K CA 1.138 57.309 56.287 -0.195 0.000 0.932 356 K CB -0.450 31.912 32.500 -0.231 0.000 0.716 356 K HN 0.248 nan 8.250 nan 0.000 0.439 357 L N 0.562 121.732 121.223 -0.089 0.000 1.944 357 L HA -0.249 4.091 4.340 0.000 0.000 0.218 357 L C 2.437 179.282 176.870 -0.041 0.000 1.075 357 L CA 1.335 56.144 54.840 -0.052 0.000 0.767 357 L CB -0.837 41.197 42.059 -0.042 0.000 0.890 357 L HN 0.019 nan 8.230 nan 0.000 0.434 358 V N -1.105 118.778 119.914 -0.051 0.000 2.407 358 V HA -0.265 3.855 4.120 0.000 0.000 0.248 358 V C 2.472 178.557 176.094 -0.014 0.000 1.055 358 V CA 2.028 64.305 62.300 -0.038 0.000 1.049 358 V CB -0.419 31.367 31.823 -0.062 0.000 0.662 358 V HN 0.445 nan 8.190 nan 0.000 0.455 359 S N -1.435 114.256 115.700 -0.016 0.000 2.603 359 S HA 0.234 4.704 4.470 0.000 0.000 0.220 359 S C 1.520 176.133 174.600 0.022 0.000 0.967 359 S CA 1.047 59.269 58.200 0.036 0.000 0.920 359 S CB -0.312 62.934 63.200 0.078 0.000 0.773 359 S HN 0.937 nan 8.310 nan 0.000 0.529 360 G N 1.625 110.424 108.800 -0.001 0.000 5.347 360 G HA2 -0.314 3.646 3.960 0.000 0.000 0.299 360 G HA3 -0.314 3.646 3.960 0.000 0.000 0.299 360 G C -0.077 174.818 174.900 -0.010 0.000 1.492 360 G CA -0.067 45.032 45.100 -0.001 0.000 0.991 360 G HN 0.545 nan 8.290 nan 0.000 0.749 361 R N 3.064 123.561 120.500 -0.005 0.000 2.695 361 R HA 0.248 4.588 4.340 0.000 0.000 0.304 361 R C -1.220 175.067 176.300 -0.022 0.000 0.836 361 R CA 0.543 56.638 56.100 -0.009 0.000 1.135 361 R CB -0.391 29.907 30.300 -0.004 0.000 0.882 361 R HN 0.432 nan 8.270 nan 0.000 0.413 362 P HA -0.181 nan 4.420 nan 0.000 0.239 362 P C 0.679 177.968 177.300 -0.018 0.000 1.359 362 P CA 1.189 64.282 63.100 -0.012 0.000 0.916 362 P CB 0.218 31.918 31.700 -0.000 0.000 0.824 363 G N -0.935 107.868 108.800 0.004 0.000 3.379 363 G HA2 0.086 4.046 3.960 0.000 0.000 0.253 363 G HA3 0.086 4.046 3.960 0.000 0.000 0.253 363 G C 0.487 175.420 174.900 0.055 0.000 1.262 363 G CA 0.103 45.218 45.100 0.025 0.000 0.959 363 G HN 0.560 nan 8.290 nan 0.000 0.524 364 E N -1.326 118.898 120.200 0.040 0.000 1.837 364 E HA -0.112 4.238 4.350 0.000 0.000 0.194 364 E C 0.762 177.390 176.600 0.046 0.000 0.926 364 E CA 0.087 56.526 56.400 0.066 0.000 1.221 364 E CB -0.865 28.871 29.700 0.059 0.000 3.585 364 E HN 0.378 nan 8.360 nan 0.000 0.813 365 E N 2.068 122.281 120.200 0.022 0.000 2.472 365 E HA -0.034 4.316 4.350 0.000 0.000 0.200 365 E C 2.078 178.687 176.600 0.016 0.000 1.046 365 E CA 1.214 57.623 56.400 0.016 0.000 0.871 365 E CB -0.067 29.637 29.700 0.007 0.000 0.806 365 E HN 0.320 nan 8.360 nan 0.000 0.533 366 V N -0.105 119.815 119.914 0.010 0.000 2.332 366 V HA -0.276 3.844 4.120 0.000 0.000 0.248 366 V C 2.036 178.159 176.094 0.049 0.000 1.055 366 V CA 1.337 63.641 62.300 0.006 0.000 1.038 366 V CB -0.521 31.257 31.823 -0.075 0.000 0.651 366 V HN 0.059 nan 8.190 nan 0.000 0.450 367 K N 0.468 120.910 120.400 0.070 0.000 2.207 367 K HA -0.276 4.044 4.320 0.000 0.000 0.208 367 K C 2.213 178.833 176.600 0.033 0.000 1.046 367 K CA 2.369 58.695 56.287 0.064 0.000 0.929 367 K CB -0.423 32.109 32.500 0.055 0.000 0.720 367 K HN 0.721 nan 8.250 nan 0.000 0.463 368 Q N -0.822 118.990 119.800 0.020 0.000 2.389 368 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 368 Q C 1.824 177.818 176.000 -0.010 0.000 0.944 368 Q CA 0.675 56.478 55.803 -0.000 0.000 0.908 368 Q CB 0.214 28.948 28.738 -0.006 0.000 1.002 368 Q HN 0.089 nan 8.270 nan 0.000 0.493 369 R N -0.584 119.923 120.500 0.012 0.000 2.310 369 R HA 0.177 4.517 4.340 0.000 0.000 0.199 369 R C -0.415 175.912 176.300 0.045 0.000 0.891 369 R CA 0.105 56.208 56.100 0.005 0.000 1.060 369 R CB 0.570 30.898 30.300 0.046 0.000 1.188 369 R HN 0.038 nan 8.270 nan 0.000 0.607 370 L N 1.166 122.443 121.223 0.089 0.000 2.322 370 L HA 0.598 4.938 4.340 0.000 0.000 0.281 370 L C -1.238 175.681 176.870 0.083 0.000 1.014 370 L CA -0.720 54.196 54.840 0.127 0.000 0.815 370 L CB 1.560 43.713 42.059 0.156 0.000 1.247 370 L HN -0.039 nan 8.230 nan 0.000 0.421 371 R N 2.348 122.881 120.500 0.056 0.000 2.480 371 R HA 0.639 4.979 4.340 0.000 0.000 0.306 371 R C -1.354 174.931 176.300 -0.026 0.000 0.958 371 R CA -0.271 55.832 56.100 0.005 0.000 0.861 371 R CB 1.632 31.916 30.300 -0.026 0.000 1.171 371 R HN 0.704 nan 8.270 nan 0.000 0.445 372 T N 2.839 117.352 114.554 -0.068 0.000 2.758 372 T HA 0.789 5.139 4.350 0.000 0.000 0.285 372 T C -0.419 174.045 174.700 -0.394 0.000 0.981 372 T CA 0.089 62.090 62.100 -0.165 0.000 0.965 372 T CB 1.384 70.187 68.868 -0.107 0.000 0.927 372 T HN 0.767 nan 8.240 nan 0.000 0.448 373 G N 1.807 110.236 108.800 -0.618 0.000 2.490 373 G HA2 0.476 4.436 3.960 0.000 0.000 0.308 373 G HA3 0.476 4.436 3.960 0.000 0.000 0.308 373 G C -1.044 173.442 174.900 -0.690 0.000 1.286 373 G CA -0.669 43.875 45.100 -0.925 0.000 0.825 373 G HN 0.517 nan 8.290 nan 0.000 0.479 374 T N 0.588 114.983 114.554 -0.266 0.000 2.817 374 T HA 0.520 4.870 4.350 0.000 0.000 0.293 374 T C 0.093 174.689 174.700 -0.174 0.000 0.964 374 T CA -0.065 61.978 62.100 -0.095 0.000 1.085 374 T CB 1.293 70.172 68.868 0.018 0.000 0.921 374 T HN 0.467 nan 8.240 nan 0.000 0.502 375 V N 4.159 123.956 119.914 -0.196 0.000 2.532 375 V HA 0.414 4.534 4.120 0.000 0.000 0.295 375 V C 0.075 176.089 176.094 -0.133 0.000 1.041 375 V CA -0.776 61.434 62.300 -0.151 0.000 0.926 375 V CB 1.902 33.687 31.823 -0.063 0.000 0.992 375 V HN 0.642 nan 8.190 nan 0.000 0.457 376 V N 3.287 123.058 119.914 -0.240 0.000 2.394 376 V HA 0.403 4.523 4.120 0.000 0.000 0.282 376 V C 0.270 176.242 176.094 -0.204 0.000 1.031 376 V CA -0.227 61.900 62.300 -0.288 0.000 0.881 376 V CB 1.707 33.163 31.823 -0.613 0.000 0.982 376 V HN 0.971 nan 8.190 nan 0.000 0.451 377 T N 3.697 118.174 114.554 -0.129 0.000 2.758 377 T HA 0.484 4.834 4.350 0.000 0.000 0.285 377 T C -0.036 174.583 174.700 -0.134 0.000 0.981 377 T CA -0.168 61.865 62.100 -0.113 0.000 0.965 377 T CB 1.388 70.200 68.868 -0.093 0.000 0.927 377 T HN 0.783 nan 8.240 nan 0.000 0.448 378 T N 1.045 115.532 114.554 -0.111 0.000 2.924 378 T HA 0.405 4.755 4.350 0.000 0.000 0.291 378 T C 0.066 174.747 174.700 -0.031 0.000 1.045 378 T CA -0.847 61.205 62.100 -0.080 0.000 1.015 378 T CB 1.257 70.112 68.868 -0.021 0.000 1.103 378 T HN 0.618 nan 8.240 nan 0.000 0.496 379 D N 1.079 121.468 120.400 -0.019 0.000 2.369 379 D HA 0.130 4.770 4.640 0.000 0.000 0.211 379 D C -0.051 176.308 176.300 0.099 0.000 1.077 379 D CA -0.160 53.860 54.000 0.033 0.000 0.842 379 D CB 0.224 41.052 40.800 0.046 0.000 0.947 379 D HN 0.378 nan 8.370 nan 0.000 0.509 380 D N 0.904 121.389 120.400 0.140 0.000 2.473 380 D HA 0.150 4.790 4.640 0.000 0.000 0.226 380 D C 1.271 177.728 176.300 0.262 0.000 1.089 380 D CA -0.568 53.545 54.000 0.188 0.000 0.883 380 D CB 1.102 42.033 40.800 0.218 0.000 1.029 380 D HN -0.076 nan 8.370 nan 0.000 0.517 381 R N 2.981 123.595 120.500 0.191 0.000 2.105 381 R HA -0.049 4.291 4.340 0.000 0.000 0.239 381 R C 0.358 176.732 176.300 0.125 0.000 1.135 381 R CA 1.198 57.418 56.100 0.201 0.000 0.967 381 R CB 0.048 30.416 30.300 0.113 0.000 0.861 381 R HN 0.212 nan 8.270 nan 0.000 0.442 382 N N 1.421 120.151 118.700 0.050 0.000 2.597 382 N HA -0.036 4.704 4.740 0.000 0.000 0.269 382 N C 0.389 175.842 175.510 -0.094 0.000 1.204 382 N CA 0.210 53.206 53.050 -0.090 0.000 0.947 382 N CB -0.076 38.378 38.487 -0.054 0.000 1.258 382 N HN 0.473 nan 8.380 nan 0.000 0.508 383 W N 0.783 122.121 121.300 0.063 0.000 2.364 383 W HA -0.119 4.541 4.660 0.000 0.000 0.281 383 W C 0.514 177.074 176.519 0.069 0.000 1.219 383 W CA 0.366 57.760 57.345 0.080 0.000 1.220 383 W CB -0.672 28.870 29.460 0.137 0.000 1.127 383 W HN 0.057 nan 8.180 nan 0.000 0.556 384 E N 1.471 121.111 120.200 -0.933 0.000 2.219 384 E HA -0.173 4.177 4.350 0.000 0.000 0.198 384 E C 2.191 178.637 176.600 -0.258 0.000 0.998 384 E CA 1.768 57.690 56.400 -0.796 0.000 0.818 384 E CB -0.790 28.368 29.700 -0.902 0.000 0.741 384 E HN 0.328 nan 8.360 nan 0.000 0.477 385 L N -0.012 121.108 121.223 -0.172 0.000 2.456 385 L HA -0.023 4.317 4.340 0.000 0.000 0.224 385 L C 1.061 177.926 176.870 -0.008 0.000 1.148 385 L CA 0.796 55.591 54.840 -0.075 0.000 0.825 385 L CB -0.058 41.966 42.059 -0.058 0.000 0.937 385 L HN 0.019 nan 8.230 nan 0.000 0.450 386 R N -2.207 118.317 120.500 0.040 0.000 2.668 386 R HA 0.056 4.396 4.340 0.000 0.000 0.435 386 R C 0.788 177.134 176.300 0.078 0.000 1.059 386 R CA -0.257 55.877 56.100 0.055 0.000 1.073 386 R CB 0.156 30.495 30.300 0.065 0.000 1.401 386 R HN 0.004 nan 8.270 nan 0.000 0.590 387 Y N 2.496 122.784 120.300 -0.020 0.000 2.040 387 Y HA -0.371 4.179 4.550 0.000 0.000 0.275 387 Y C 2.423 178.260 175.900 -0.105 0.000 1.171 387 Y CA 2.312 60.391 58.100 -0.036 0.000 1.123 387 Y CB -0.402 38.041 38.460 -0.029 0.000 0.963 387 Y HN 0.190 nan 8.280 nan 0.000 0.493 388 S N 0.462 115.991 115.700 -0.285 0.000 2.381 388 S HA -0.351 4.119 4.470 0.000 0.000 0.230 388 S C 2.248 176.658 174.600 -0.317 0.000 1.052 388 S CA 1.838 59.828 58.200 -0.349 0.000 1.068 388 S CB -1.543 61.572 63.200 -0.141 0.000 0.918 388 S HN 0.601 nan 8.310 nan 0.000 0.448 389 A N 0.992 123.698 122.820 -0.191 0.000 2.070 389 A HA 0.078 4.398 4.320 0.000 0.000 0.220 389 A C 2.320 179.801 177.584 -0.171 0.000 1.159 389 A CA 1.649 53.605 52.037 -0.134 0.000 0.656 389 A CB -0.685 18.282 19.000 -0.055 0.000 0.800 389 A HN 0.579 nan 8.150 nan 0.000 0.453 390 S N -1.032 114.488 115.700 -0.300 0.000 2.483 390 S HA 0.300 4.770 4.470 0.000 0.000 0.221 390 S C 2.191 176.432 174.600 -0.597 0.000 1.030 390 S CA 0.464 58.430 58.200 -0.389 0.000 0.925 390 S CB -0.067 62.830 63.200 -0.505 0.000 0.795 390 S HN 0.756 nan 8.310 nan 0.000 0.511 391 A N 2.221 124.565 122.820 -0.794 0.000 1.915 391 A HA -0.204 4.116 4.320 0.000 0.000 0.220 391 A C 2.075 179.533 177.584 -0.210 0.000 1.198 391 A CA 1.863 53.497 52.037 -0.672 0.000 0.647 391 A CB -0.950 17.551 19.000 -0.831 0.000 0.825 391 A HN 0.437 nan 8.150 nan 0.000 0.456 392 L N -0.410 120.717 121.223 -0.160 0.000 2.012 392 L HA -0.176 4.164 4.340 0.000 0.000 0.210 392 L C 2.496 179.387 176.870 0.036 0.000 1.073 392 L CA 2.337 57.149 54.840 -0.046 0.000 0.748 392 L CB -0.584 41.447 42.059 -0.046 0.000 0.891 392 L HN 0.398 nan 8.230 nan 0.000 0.431 393 R N -1.864 118.679 120.500 0.073 0.000 2.092 393 R HA -0.121 4.219 4.340 0.000 0.000 0.231 393 R C 2.187 178.634 176.300 0.245 0.000 1.119 393 R CA 1.368 57.556 56.100 0.146 0.000 0.970 393 R CB -0.440 29.959 30.300 0.165 0.000 0.864 393 R HN 0.259 nan 8.270 nan 0.000 0.440 394 F N 1.205 121.137 119.950 -0.030 0.000 2.095 394 F HA -0.213 4.314 4.527 0.000 0.000 0.298 394 F C 2.143 177.944 175.800 0.003 0.000 1.104 394 F CA 1.053 59.045 58.000 -0.014 0.000 1.232 394 F CB -0.953 38.064 39.000 0.028 0.000 0.987 394 F HN 0.151 nan 8.300 nan 0.000 0.475 395 N N -0.046 118.784 118.700 0.217 0.000 2.080 395 N HA -0.169 4.571 4.740 0.000 0.000 0.189 395 N C 1.926 177.481 175.510 0.076 0.000 1.036 395 N CA 0.593 53.717 53.050 0.122 0.000 0.846 395 N CB -0.164 38.375 38.487 0.086 0.000 1.015 395 N HN 0.047 nan 8.380 nan 0.000 0.423 396 L N 1.234 122.496 121.223 0.066 0.000 2.129 396 L HA -0.144 4.196 4.340 0.000 0.000 0.212 396 L C 2.265 179.155 176.870 0.032 0.000 1.087 396 L CA 1.659 56.525 54.840 0.042 0.000 0.757 396 L CB -0.760 41.322 42.059 0.038 0.000 0.896 396 L HN 0.289 nan 8.230 nan 0.000 0.434 397 S N -1.899 113.821 115.700 0.034 0.000 2.556 397 S HA 0.068 4.538 4.470 0.000 0.000 0.216 397 S C 0.748 175.350 174.600 0.003 0.000 0.970 397 S CA -0.456 57.748 58.200 0.006 0.000 0.912 397 S CB 0.009 63.196 63.200 -0.022 0.000 0.790 397 S HN 0.414 nan 8.310 nan 0.000 0.504 398 R N 0.570 121.081 120.500 0.019 0.000 3.525 398 R HA -0.123 4.217 4.340 0.000 0.000 0.276 398 R C 0.347 176.635 176.300 -0.020 0.000 1.116 398 R CA 0.764 56.875 56.100 0.018 0.000 0.745 398 R CB -3.086 27.232 30.300 0.030 0.000 1.185 398 R HN 0.752 nan 8.270 nan 0.000 0.454 399 A N 0.025 122.809 122.820 -0.061 0.000 2.561 399 A HA 0.228 4.548 4.320 0.000 0.000 0.234 399 A C 1.477 178.990 177.584 -0.118 0.000 1.055 399 A CA 0.620 52.557 52.037 -0.166 0.000 0.756 399 A CB 0.579 19.350 19.000 -0.381 0.000 0.986 399 A HN 0.151 nan 8.150 nan 0.000 0.505 400 V N 1.298 121.125 119.914 -0.144 0.000 3.484 400 V HA 0.490 4.610 4.120 0.000 0.000 0.252 400 V C 0.943 176.975 176.094 -0.102 0.000 1.282 400 V CA 1.565 63.803 62.300 -0.104 0.000 1.104 400 V CB 0.131 31.880 31.823 -0.123 0.000 0.868 400 V HN 1.323 nan 8.190 nan 0.000 0.457 401 A N -0.444 122.285 122.820 -0.151 0.000 2.602 401 A HA 0.805 5.125 4.320 0.000 0.000 0.290 401 A C -1.752 175.698 177.584 -0.223 0.000 1.114 401 A CA -0.370 51.587 52.037 -0.132 0.000 0.683 401 A CB 1.893 20.848 19.000 -0.075 0.000 1.281 401 A HN 0.109 nan 8.150 nan 0.000 0.416 402 I N 0.905 121.360 120.570 -0.191 0.000 2.619 402 I HA 0.563 4.733 4.170 0.000 0.000 0.292 402 I C -1.804 174.242 176.117 -0.119 0.000 1.100 402 I CA -0.358 60.778 61.300 -0.273 0.000 1.043 402 I CB 1.894 39.580 38.000 -0.523 0.000 1.239 402 I HN 0.978 nan 8.210 nan 0.000 0.420 406 S N 1.444 117.085 115.700 -0.100 0.000 2.432 406 S HA -0.378 4.092 4.470 0.000 0.000 0.266 406 S C 2.106 176.516 174.600 -0.316 0.000 1.076 406 S CA 2.414 60.573 58.200 -0.068 0.000 1.320 406 S CB -0.829 62.455 63.200 0.139 0.000 1.222 406 S HN 0.490 nan 8.310 nan 0.000 0.439 407 A N 0.644 123.243 122.820 -0.369 0.000 1.948 407 A HA -0.186 4.134 4.320 0.000 0.000 0.220 407 A C 2.320 179.622 177.584 -0.470 0.000 1.177 407 A CA 2.427 54.087 52.037 -0.628 0.000 0.636 407 A CB -1.417 17.418 19.000 -0.276 0.000 0.815 407 A HN 0.609 nan 8.150 nan 0.000 0.449 408 T N 0.383 114.749 114.554 -0.313 0.000 2.701 408 T HA -0.088 4.262 4.350 0.000 0.000 0.263 408 T C 1.818 176.357 174.700 -0.268 0.000 1.040 408 T CA 1.351 63.296 62.100 -0.259 0.000 1.147 408 T CB -0.289 68.446 68.868 -0.222 0.000 0.865 408 T HN 0.319 nan 8.240 nan 0.000 0.426 409 I N 1.991 122.386 120.570 -0.292 0.000 2.163 409 I HA -0.173 3.997 4.170 0.000 0.000 0.243 409 I C 2.970 179.041 176.117 -0.077 0.000 1.085 409 I CA 1.391 62.548 61.300 -0.239 0.000 1.347 409 I CB -1.679 36.196 38.000 -0.210 0.000 1.044 409 I HN 0.203 nan 8.210 nan 0.000 0.408 410 A N 0.939 123.563 122.820 -0.327 0.000 1.865 410 A HA -0.167 4.153 4.320 0.000 0.000 0.217 410 A C 2.597 179.731 177.584 -0.751 0.000 1.191 410 A CA 2.375 53.979 52.037 -0.722 0.000 0.623 410 A CB -0.951 17.465 19.000 -0.975 0.000 0.826 410 A HN 0.433 nan 8.150 nan 0.000 0.444 411 A N -1.264 121.267 122.820 -0.482 0.000 1.908 411 A HA -0.211 4.109 4.320 0.000 0.000 0.218 411 A C 2.144 179.634 177.584 -0.156 0.000 1.181 411 A CA 1.752 53.604 52.037 -0.308 0.000 0.627 411 A CB -0.524 18.325 19.000 -0.252 0.000 0.818 411 A HN 0.534 nan 8.150 nan 0.000 0.445 412 Q N -0.653 119.097 119.800 -0.084 0.000 2.084 412 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 412 Q C 2.268 178.436 176.000 0.280 0.000 0.978 412 Q CA 1.555 57.397 55.803 0.065 0.000 0.844 412 Q CB -0.918 27.968 28.738 0.245 0.000 0.898 412 Q HN 0.668 nan 8.270 nan 0.000 0.426 413 G N -0.031 109.004 108.800 0.391 0.000 2.446 413 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 413 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 413 G C 1.384 176.377 174.900 0.154 0.000 1.168 413 G CA 0.945 46.204 45.100 0.265 0.000 0.771 413 G HN 0.416 nan 8.290 nan 0.000 0.551 414 Y N 1.518 121.738 120.300 -0.132 0.000 2.145 414 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 414 Y C 3.053 178.910 175.900 -0.072 0.000 1.145 414 Y CA 2.010 60.105 58.100 -0.008 0.000 1.148 414 Y CB -0.126 38.272 38.460 -0.103 0.000 0.981 414 Y HN 0.042 nan 8.280 nan 0.000 0.507 415 R N -0.932 119.514 120.500 -0.090 0.000 2.081 415 R HA -0.149 4.191 4.340 0.000 0.000 0.235 415 R C 1.295 177.372 176.300 -0.372 0.000 1.131 415 R CA 1.582 57.475 56.100 -0.345 0.000 0.960 415 R CB -0.548 29.385 30.300 -0.611 0.000 0.856 415 R HN 0.345 nan 8.270 nan 0.000 0.436 416 F N 0.405 120.367 119.950 0.019 0.000 2.645 416 F HA 0.239 4.766 4.527 0.000 0.000 0.300 416 F C 0.121 175.789 175.800 -0.220 0.000 1.115 416 F CA -0.622 57.346 58.000 -0.053 0.000 1.355 416 F CB -0.064 39.014 39.000 0.129 0.000 1.026 416 F HN -0.207 nan 8.300 nan 0.000 0.536 417 R N -0.219 120.241 120.500 -0.067 0.000 3.205 417 R HA -0.126 4.214 4.340 0.000 0.000 0.249 417 R C -1.464 174.750 176.300 -0.143 0.000 0.937 417 R CA 0.062 56.099 56.100 -0.105 0.000 0.641 417 R CB -2.450 27.778 30.300 -0.121 0.000 1.114 417 R HN 0.062 nan 8.270 nan 0.000 0.451 418 V N 0.974 120.773 119.914 -0.191 0.000 2.409 418 V HA 0.365 4.485 4.120 0.000 0.000 0.290 418 V C -1.954 173.936 176.094 -0.339 0.000 1.017 418 V CA -2.176 59.864 62.300 -0.433 0.000 0.841 418 V CB 2.318 33.536 31.823 -1.008 0.000 1.003 418 V HN 0.050 nan 8.190 nan 0.000 0.426 419 P HA 0.085 nan 4.420 nan 0.000 0.264 419 P C -1.304 175.856 177.300 -0.234 0.000 1.179 419 P CA 0.589 63.483 63.100 -0.344 0.000 0.763 419 P CB 0.072 31.542 31.700 -0.383 0.000 0.806 420 Y N 0.397 120.667 120.300 -0.050 0.000 2.615 420 Y HA 0.896 5.446 4.550 0.000 0.000 0.341 420 Y C -0.220 175.783 175.900 0.171 0.000 1.089 420 Y CA -1.395 56.770 58.100 0.108 0.000 1.049 420 Y CB 0.997 39.592 38.460 0.224 0.000 1.296 420 Y HN 0.584 nan 8.280 nan 0.000 0.470 421 G N -0.288 108.762 108.800 0.417 0.000 2.601 421 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 421 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 421 G C -1.988 173.120 174.900 0.347 0.000 1.456 421 G CA -1.050 44.245 45.100 0.324 0.000 0.804 421 G HN 0.690 nan 8.290 nan 0.000 0.499 422 T N 0.574 115.314 114.554 0.311 0.000 2.881 422 T HA 0.532 4.882 4.350 0.000 0.000 0.291 422 T C -1.165 173.652 174.700 0.195 0.000 0.990 422 T CA -0.286 61.975 62.100 0.268 0.000 0.976 422 T CB 1.471 70.553 68.868 0.356 0.000 0.970 422 T HN 0.595 nan 8.240 nan 0.000 0.438 423 L N 5.099 126.434 121.223 0.186 0.000 2.427 423 L HA 0.591 4.931 4.340 0.000 0.000 0.264 423 L C -1.214 175.862 176.870 0.343 0.000 0.989 423 L CA -0.453 54.512 54.840 0.208 0.000 0.865 423 L CB 0.435 42.593 42.059 0.164 0.000 1.209 423 L HN 0.584 nan 8.230 nan 0.000 0.430 424 L N 3.152 124.539 121.223 0.274 0.000 2.387 424 L HA 0.584 4.924 4.340 0.000 0.000 0.266 424 L C -0.384 176.611 176.870 0.207 0.000 1.059 424 L CA -0.768 54.244 54.840 0.287 0.000 0.801 424 L CB 1.752 43.903 42.059 0.153 0.000 1.223 424 L HN 0.612 nan 8.230 nan 0.000 0.456 425 C N 1.556 120.946 119.300 0.150 0.000 2.364 425 C HA 0.508 4.968 4.460 0.000 0.000 0.324 425 C C 0.102 175.134 174.990 0.070 0.000 1.234 425 C CA -0.636 58.393 59.018 0.019 0.000 1.417 425 C CB 0.721 28.401 27.740 -0.101 0.000 2.101 425 C HN 0.503 nan 8.230 nan 0.000 0.466 426 V N 7.158 127.058 119.914 -0.025 0.000 2.475 426 V HA 0.102 4.222 4.120 0.000 0.000 0.292 426 V C 1.398 177.432 176.094 -0.100 0.000 1.003 426 V CA 1.250 63.521 62.300 -0.048 0.000 1.120 426 V CB 0.620 32.404 31.823 -0.064 0.000 0.937 426 V HN 1.055 nan 8.190 nan 0.000 0.476 427 S N 1.939 117.488 115.700 -0.252 0.000 2.540 427 S HA 0.182 4.652 4.470 0.000 0.000 0.218 427 S C 0.263 174.706 174.600 -0.262 0.000 0.977 427 S CA 0.120 57.987 58.200 -0.555 0.000 0.918 427 S CB -0.005 62.473 63.200 -1.202 0.000 0.806 427 S HN 0.949 nan 8.310 nan 0.000 0.496 428 D N -0.127 120.197 120.400 -0.126 0.000 2.807 428 D HA 0.172 4.812 4.640 0.000 0.000 0.279 428 D C -1.900 174.403 176.300 0.006 0.000 1.247 428 D CA -0.625 53.342 54.000 -0.054 0.000 0.749 428 D CB 0.549 41.309 40.800 -0.066 0.000 1.264 428 D HN 0.102 nan 8.370 nan 0.000 0.421 429 K N 0.766 121.187 120.400 0.035 0.000 2.646 429 K HA 0.351 4.671 4.320 0.000 0.000 0.210 429 K C -2.218 174.450 176.600 0.112 0.000 1.020 429 K CA -1.555 54.792 56.287 0.100 0.000 1.040 429 K CB 2.372 34.925 32.500 0.088 0.000 1.253 429 K HN 0.026 nan 8.250 nan 0.000 0.532 430 P HA -0.187 nan 4.420 nan 0.000 0.215 430 P C 0.800 178.070 177.300 -0.050 0.000 1.157 430 P CA 0.918 64.044 63.100 0.044 0.000 0.874 430 P CB 0.273 32.089 31.700 0.194 0.000 0.790 431 L N -2.530 118.674 121.223 -0.031 0.000 2.610 431 L HA -0.030 4.310 4.340 0.000 0.000 0.232 431 L C 0.508 177.032 176.870 -0.577 0.000 1.149 431 L CA 1.438 56.078 54.840 -0.333 0.000 0.872 431 L CB -1.596 40.244 42.059 -0.365 0.000 0.992 431 L HN 0.118 nan 8.230 nan 0.000 0.447 432 H N -1.842 117.200 119.070 -0.047 0.000 2.674 432 H HA 0.479 5.035 4.556 0.000 0.000 0.235 432 H C 1.447 176.750 175.328 -0.040 0.000 1.330 432 H CA 0.131 56.156 56.048 -0.039 0.000 1.052 432 H CB 0.240 29.986 29.762 -0.026 0.000 1.954 432 H HN 0.090 nan 8.280 nan 0.000 0.566 433 G N 0.643 109.437 108.800 -0.010 0.000 2.322 433 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 433 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 433 G C 0.495 175.389 174.900 -0.009 0.000 0.992 433 G CA 0.557 45.647 45.100 -0.017 0.000 0.624 433 G HN 0.519 nan 8.290 nan 0.000 0.543 434 E N 0.551 120.758 120.200 0.013 0.000 2.042 434 E HA 0.545 4.895 4.350 0.000 0.000 0.260 434 E C -0.073 176.522 176.600 -0.008 0.000 0.975 434 E CA -0.572 55.830 56.400 0.003 0.000 0.799 434 E CB 0.083 29.790 29.700 0.011 0.000 1.131 434 E HN 0.394 nan 8.360 nan 0.000 0.423 435 I N 4.780 125.332 120.570 -0.030 0.000 2.330 435 I HA 0.293 4.463 4.170 0.000 0.000 0.289 435 I C -0.074 176.011 176.117 -0.052 0.000 1.001 435 I CA -0.741 60.531 61.300 -0.047 0.000 1.193 435 I CB 0.912 38.867 38.000 -0.076 0.000 1.345 435 I HN 0.099 nan 8.210 nan 0.000 0.461 436 K N 7.322 127.683 120.400 -0.065 0.000 2.207 436 K HA 0.634 4.954 4.320 0.000 0.000 0.255 436 K C -0.836 175.691 176.600 -0.121 0.000 0.941 436 K CA -0.744 55.495 56.287 -0.080 0.000 0.825 436 K CB 2.729 35.183 32.500 -0.076 0.000 1.119 436 K HN 0.503 nan 8.250 nan 0.000 0.430 437 L N 3.397 124.552 121.223 -0.112 0.000 2.282 437 L HA 0.339 4.679 4.340 0.000 0.000 0.288 437 L C -2.152 174.606 176.870 -0.187 0.000 1.033 437 L CA -2.273 52.488 54.840 -0.133 0.000 0.807 437 L CB 1.101 43.112 42.059 -0.081 0.000 1.209 437 L HN 0.193 nan 8.230 nan 0.000 0.423 438 P HA -0.002 nan 4.420 nan 0.000 0.255 438 P C 0.796 177.974 177.300 -0.204 0.000 1.173 438 P CA 0.936 63.748 63.100 -0.481 0.000 0.780 438 P CB 0.488 31.802 31.700 -0.644 0.000 0.758 439 G N 2.263 111.015 108.800 -0.080 0.000 2.481 439 G HA2 -0.165 3.795 3.960 0.000 0.000 0.200 439 G HA3 -0.165 3.795 3.960 0.000 0.000 0.200 439 G C 0.268 175.199 174.900 0.052 0.000 1.012 439 G CA -0.502 44.661 45.100 0.105 0.000 0.676 439 G HN 0.499 nan 8.290 nan 0.000 0.488 440 Q N 0.509 120.310 119.800 0.000 0.000 2.584 440 Q HA 0.567 4.907 4.340 0.000 0.000 0.218 440 Q C 0.781 176.789 176.000 0.013 0.000 1.079 440 Q CA 0.111 55.913 55.803 -0.001 0.000 1.008 440 Q CB 0.612 29.338 28.738 -0.021 0.000 1.267 440 Q HN 0.764 nan 8.270 nan 0.000 0.586 441 A N 2.485 125.308 122.820 0.005 0.000 2.489 441 A HA 0.026 4.346 4.320 0.000 0.000 0.289 441 A C -0.096 177.495 177.584 0.013 0.000 1.216 441 A CA 0.067 52.105 52.037 0.002 0.000 0.883 441 A CB -0.472 18.522 19.000 -0.009 0.000 1.110 441 A HN 0.529 nan 8.150 nan 0.000 0.523 442 N N 2.539 121.258 118.700 0.033 0.000 2.918 442 N HA 0.094 4.834 4.740 0.000 0.000 0.270 442 N C 1.064 176.596 175.510 0.038 0.000 1.536 442 N CA -0.334 52.760 53.050 0.072 0.000 0.877 442 N CB 0.263 38.833 38.487 0.139 0.000 1.190 442 N HN 0.773 nan 8.380 nan 0.000 0.492 443 R N 0.957 121.420 120.500 -0.062 0.000 2.162 443 R HA -0.206 4.134 4.340 0.000 0.000 0.245 443 R C 0.781 176.864 176.300 -0.362 0.000 1.129 443 R CA 2.271 58.203 56.100 -0.279 0.000 0.940 443 R CB -0.274 29.739 30.300 -0.479 0.000 0.875 443 R HN 0.322 nan 8.270 nan 0.000 0.437 444 F N -1.227 118.738 119.950 0.024 0.000 2.661 444 F HA -0.012 4.515 4.527 0.000 0.000 0.298 444 F C 1.889 177.722 175.800 0.055 0.000 1.137 444 F CA 0.504 58.516 58.000 0.020 0.000 1.454 444 F CB -0.244 38.760 39.000 0.007 0.000 1.103 444 F HN 0.174 nan 8.300 nan 0.000 0.577 445 Y N 1.298 121.647 120.300 0.081 0.000 2.205 445 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 445 Y C 2.264 178.186 175.900 0.037 0.000 1.119 445 Y CA 1.125 59.255 58.100 0.051 0.000 1.117 445 Y CB -0.643 37.832 38.460 0.025 0.000 1.037 445 Y HN -0.145 nan 8.280 nan 0.000 0.510 446 E N 0.329 120.402 120.200 -0.211 0.000 2.169 446 E HA -0.246 4.104 4.350 0.000 0.000 0.202 446 E C 2.326 178.775 176.600 -0.250 0.000 1.016 446 E CA 1.434 57.670 56.400 -0.273 0.000 0.817 446 E CB -0.999 28.630 29.700 -0.119 0.000 0.736 446 E HN 0.661 nan 8.360 nan 0.000 0.462 447 G N 0.737 109.437 108.800 -0.168 0.000 2.408 447 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 447 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 447 G C 1.558 176.410 174.900 -0.080 0.000 1.150 447 G CA 0.885 45.915 45.100 -0.118 0.000 0.776 447 G HN 0.391 nan 8.290 nan 0.000 0.542 448 A N -0.008 122.769 122.820 -0.072 0.000 2.251 448 A HA 0.404 4.724 4.320 0.000 0.000 0.209 448 A C 2.116 179.716 177.584 0.027 0.000 1.187 448 A CA -0.045 52.001 52.037 0.014 0.000 0.823 448 A CB -0.184 18.833 19.000 0.028 0.000 0.846 448 A HN 0.369 nan 8.150 nan 0.000 0.486 449 I N -1.034 119.431 120.570 -0.174 0.000 2.202 449 I HA -0.200 3.970 4.170 0.000 0.000 0.242 449 I C 2.766 178.809 176.117 -0.123 0.000 1.091 449 I CA 1.548 62.688 61.300 -0.266 0.000 1.368 449 I CB -0.339 37.307 38.000 -0.591 0.000 1.058 449 I HN 0.394 nan 8.210 nan 0.000 0.410 450 S N 0.212 115.845 115.700 -0.112 0.000 2.368 450 S HA -0.263 4.207 4.470 0.000 0.000 0.225 450 S C 2.023 176.618 174.600 -0.008 0.000 1.030 450 S CA 1.799 59.958 58.200 -0.068 0.000 0.999 450 S CB -0.249 62.914 63.200 -0.062 0.000 0.844 450 S HN 0.428 nan 8.310 nan 0.000 0.459 451 E N -0.222 120.008 120.200 0.050 0.000 2.051 451 E HA -0.241 4.109 4.350 0.000 0.000 0.192 451 E C 1.986 178.662 176.600 0.128 0.000 0.991 451 E CA 1.295 57.747 56.400 0.088 0.000 0.799 451 E CB -0.424 29.371 29.700 0.159 0.000 0.748 451 E HN 0.793 nan 8.360 nan 0.000 0.449 452 H N -0.206 118.938 119.070 0.122 0.000 2.289 452 H HA -0.184 4.372 4.556 0.000 0.000 0.296 452 H C 2.419 177.793 175.328 0.078 0.000 1.091 452 H CA 1.355 57.488 56.048 0.141 0.000 1.274 452 H CB 0.057 30.077 29.762 0.429 0.000 1.364 452 H HN 0.216 nan 8.280 nan 0.000 0.490 453 L N 1.112 122.420 121.223 0.142 0.000 2.042 453 L HA -0.208 4.133 4.340 0.000 0.000 0.210 453 L C 2.305 179.091 176.870 -0.140 0.000 1.076 453 L CA 1.516 56.354 54.840 -0.004 0.000 0.749 453 L CB -0.610 41.472 42.059 0.039 0.000 0.893 453 L HN 0.320 nan 8.230 nan 0.000 0.432 454 Q N -0.297 119.412 119.800 -0.152 0.000 2.124 454 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 454 Q C 2.370 178.271 176.000 -0.164 0.000 0.977 454 Q CA 1.939 57.605 55.803 -0.228 0.000 0.850 454 Q CB -0.343 28.293 28.738 -0.171 0.000 0.901 454 Q HN 0.624 nan 8.270 nan 0.000 0.429 455 I N -0.064 120.434 120.570 -0.120 0.000 2.226 455 I HA -0.215 3.955 4.170 0.000 0.000 0.245 455 I C 2.251 178.305 176.117 -0.105 0.000 1.100 455 I CA 1.249 62.474 61.300 -0.125 0.000 1.374 455 I CB -0.645 37.245 38.000 -0.183 0.000 1.057 455 I HN 0.215 nan 8.210 nan 0.000 0.413 456 G N 1.289 110.021 108.800 -0.114 0.000 2.421 456 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 456 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 456 G C 1.686 176.529 174.900 -0.095 0.000 1.171 456 G CA 0.578 45.618 45.100 -0.100 0.000 0.775 456 G HN 0.314 nan 8.290 nan 0.000 0.543 457 I N 0.211 120.689 120.570 -0.154 0.000 2.226 457 I HA -0.137 4.033 4.170 0.000 0.000 0.245 457 I C 2.797 178.858 176.117 -0.094 0.000 1.100 457 I CA 1.200 62.402 61.300 -0.163 0.000 1.374 457 I CB -0.159 37.600 38.000 -0.403 0.000 1.057 457 I HN 0.078 nan 8.210 nan 0.000 0.413 458 R N 1.644 122.087 120.500 -0.096 0.000 2.092 458 R HA -0.072 4.268 4.340 0.000 0.000 0.231 458 R C 2.178 178.456 176.300 -0.037 0.000 1.119 458 R CA 1.635 57.704 56.100 -0.052 0.000 0.970 458 R CB -0.618 29.650 30.300 -0.054 0.000 0.864 458 R HN 0.345 nan 8.270 nan 0.000 0.440 459 A N 0.504 123.302 122.820 -0.036 0.000 1.902 459 A HA -0.097 4.223 4.320 0.000 0.000 0.217 459 A C 2.250 179.832 177.584 -0.005 0.000 1.181 459 A CA 1.576 53.608 52.037 -0.009 0.000 0.623 459 A CB -0.568 18.435 19.000 0.006 0.000 0.818 459 A HN 0.361 nan 8.150 nan 0.000 0.443 460 I N -0.205 120.353 120.570 -0.020 0.000 2.226 460 I HA -0.246 3.924 4.170 0.000 0.000 0.245 460 I C 1.927 177.940 176.117 -0.173 0.000 1.100 460 I CA 1.539 62.802 61.300 -0.062 0.000 1.374 460 I CB -0.562 37.408 38.000 -0.050 0.000 1.057 460 I HN 0.255 nan 8.210 nan 0.000 0.413 461 D N 1.050 121.388 120.400 -0.103 0.000 2.092 461 D HA -0.161 4.479 4.640 0.000 0.000 0.193 461 D C 2.337 178.594 176.300 -0.072 0.000 0.994 461 D CA 1.287 55.232 54.000 -0.092 0.000 0.828 461 D CB -0.389 40.401 40.800 -0.017 0.000 0.963 461 D HN 0.256 nan 8.370 nan 0.000 0.450 462 L N 0.109 121.313 121.223 -0.033 0.000 2.042 462 L HA -0.171 4.169 4.340 0.000 0.000 0.210 462 L C 2.537 179.412 176.870 0.009 0.000 1.076 462 L CA 0.741 55.577 54.840 -0.005 0.000 0.749 462 L CB -0.352 41.713 42.059 0.009 0.000 0.893 462 L HN 0.072 nan 8.230 nan 0.000 0.432 463 L N -0.867 120.365 121.223 0.015 0.000 2.056 463 L HA -0.175 4.165 4.340 0.000 0.000 0.207 463 L C 2.813 179.746 176.870 0.104 0.000 1.078 463 L CA 1.006 55.895 54.840 0.082 0.000 0.749 463 L CB -0.515 41.631 42.059 0.145 0.000 0.901 463 L HN 0.219 nan 8.230 nan 0.000 0.433 464 R N 0.418 120.881 120.500 -0.062 0.000 2.105 464 R HA -0.195 4.145 4.340 0.000 0.000 0.239 464 R C 2.241 178.561 176.300 0.033 0.000 1.135 464 R CA 1.460 57.502 56.100 -0.098 0.000 0.967 464 R CB -0.174 29.824 30.300 -0.504 0.000 0.861 464 R HN 0.369 nan 8.270 nan 0.000 0.442 465 A N 0.910 123.732 122.820 0.005 0.000 1.930 465 A HA -0.097 4.223 4.320 0.000 0.000 0.217 465 A C 1.743 179.359 177.584 0.052 0.000 1.175 465 A CA 1.044 53.096 52.037 0.024 0.000 0.627 465 A CB -0.270 18.735 19.000 0.009 0.000 0.815 465 A HN 0.291 nan 8.150 nan 0.000 0.443 466 E N -0.239 120.001 120.200 0.067 0.000 2.396 466 E HA -0.017 4.333 4.350 0.000 0.000 0.200 466 E C 1.609 178.267 176.600 0.097 0.000 1.023 466 E CA 0.688 57.134 56.400 0.077 0.000 0.857 466 E CB -0.730 29.021 29.700 0.085 0.000 0.775 466 E HN 0.664 nan 8.360 nan 0.000 0.525 467 G N 1.863 110.735 108.800 0.119 0.000 2.629 467 G HA2 -0.437 3.523 3.960 0.000 0.000 0.313 467 G HA3 -0.437 3.523 3.960 0.000 0.000 0.313 467 G C 0.727 175.719 174.900 0.154 0.000 1.217 467 G CA 0.809 45.985 45.100 0.127 0.000 0.994 467 G HN 0.329 nan 8.290 nan 0.000 0.549 468 D N 0.456 120.930 120.400 0.125 0.000 2.277 468 D HA 0.172 4.812 4.640 0.000 0.000 0.208 468 D C 2.542 178.929 176.300 0.145 0.000 0.962 468 D CA 0.739 54.828 54.000 0.147 0.000 0.865 468 D CB -0.057 40.793 40.800 0.083 0.000 0.939 468 D HN 0.345 nan 8.370 nan 0.000 0.510 469 R N 0.230 120.793 120.500 0.104 0.000 2.139 469 R HA -0.114 4.226 4.340 0.000 0.000 0.243 469 R C 1.900 178.269 176.300 0.114 0.000 1.145 469 R CA 0.393 56.542 56.100 0.082 0.000 0.976 469 R CB -0.585 29.751 30.300 0.059 0.000 0.866 469 R HN 0.173 nan 8.270 nan 0.000 0.449 470 L N 0.218 121.542 121.223 0.167 0.000 1.991 470 L HA -0.205 4.135 4.340 0.000 0.000 0.221 470 L C 0.048 176.997 176.870 0.132 0.000 1.079 470 L CA 1.903 56.843 54.840 0.168 0.000 0.778 470 L CB -0.653 41.565 42.059 0.265 0.000 0.893 470 L HN 0.207 nan 8.230 nan 0.000 0.437 471 H N -0.361 118.771 119.070 0.103 0.000 2.722 471 H HA 0.481 5.037 4.556 0.000 0.000 0.328 471 H C 0.458 175.821 175.328 0.059 0.000 1.067 471 H CA 0.169 56.287 56.048 0.116 0.000 1.447 471 H CB 0.579 30.523 29.762 0.302 0.000 1.469 471 H HN 0.461 nan 8.280 nan 0.000 0.544 472 S N 1.997 117.753 115.700 0.094 0.000 2.810 472 S HA 0.465 4.935 4.470 0.000 0.000 0.315 472 S C 0.760 175.374 174.600 0.025 0.000 1.138 472 S CA -1.168 57.053 58.200 0.034 0.000 0.889 472 S CB 1.964 65.164 63.200 0.000 0.000 1.236 472 S HN 0.645 nan 8.310 nan 0.000 0.548 473 R N 0.331 120.827 120.500 -0.005 0.000 2.310 473 R HA 0.189 4.529 4.340 0.000 0.000 0.202 473 R C 1.304 177.593 176.300 -0.018 0.000 0.933 473 R CA 0.125 56.214 56.100 -0.018 0.000 1.054 473 R CB -0.188 30.087 30.300 -0.041 0.000 0.985 473 R HN 0.606 nan 8.270 nan 0.000 0.489 474 K N 0.543 120.939 120.400 -0.006 0.000 2.360 474 K HA -0.095 4.225 4.320 0.000 0.000 0.201 474 K C 1.236 177.845 176.600 0.015 0.000 1.046 474 K CA 0.925 57.221 56.287 0.015 0.000 0.940 474 K CB 0.104 32.620 32.500 0.026 0.000 0.748 474 K HN 0.249 nan 8.250 nan 0.000 0.465 475 L N 0.214 121.424 121.223 -0.021 0.000 2.693 475 L HA 0.142 4.482 4.340 0.000 0.000 0.235 475 L C 0.421 177.231 176.870 -0.099 0.000 1.127 475 L CA -0.295 54.492 54.840 -0.089 0.000 0.914 475 L CB 0.171 42.188 42.059 -0.070 0.000 1.193 475 L HN 0.002 nan 8.230 nan 0.000 0.502 476 R N 1.112 121.581 120.500 -0.052 0.000 2.543 476 R HA 0.186 4.526 4.340 0.000 0.000 0.277 476 R C 0.469 176.733 176.300 -0.061 0.000 1.074 476 R CA 0.141 56.215 56.100 -0.043 0.000 1.076 476 R CB 0.767 31.034 30.300 -0.054 0.000 0.993 476 R HN 0.095 nan 8.270 nan 0.000 0.459 477 T N -1.428 113.118 114.554 -0.013 0.000 2.910 477 T HA 0.266 4.616 4.350 0.000 0.000 0.279 477 T C 0.972 175.707 174.700 0.059 0.000 0.989 477 T CA -0.735 61.409 62.100 0.072 0.000 0.968 477 T CB 0.451 69.389 68.868 0.117 0.000 1.135 477 T HN 0.333 nan 8.240 nan 0.000 0.562 478 F N 1.614 121.582 119.950 0.029 0.000 2.186 478 F HA 0.065 4.592 4.527 0.000 0.000 0.299 478 F C 1.940 177.777 175.800 0.062 0.000 1.090 478 F CA 1.024 59.052 58.000 0.048 0.000 1.307 478 F CB -0.751 38.281 39.000 0.053 0.000 1.019 478 F HN 0.642 nan 8.300 nan 0.000 0.489 479 N N -0.183 118.665 118.700 0.247 0.000 2.376 479 N HA 0.043 4.783 4.740 0.000 0.000 0.249 479 N C -0.271 175.294 175.510 0.091 0.000 1.140 479 N CA -0.154 53.000 53.050 0.173 0.000 0.870 479 N CB -0.548 38.033 38.487 0.156 0.000 1.124 479 N HN 0.008 nan 8.380 nan 0.000 0.505 480 E N 1.681 121.912 120.200 0.053 0.000 2.558 480 E HA 0.102 4.452 4.350 0.000 0.000 0.255 480 E C -2.199 174.352 176.600 -0.081 0.000 0.968 480 E CA -1.316 55.079 56.400 -0.008 0.000 0.939 480 E CB 0.303 29.997 29.700 -0.010 0.000 0.921 480 E HN 0.272 nan 8.360 nan 0.000 0.477 481 P HA 0.086 nan 4.420 nan 0.000 0.272 481 P C -2.196 174.927 177.300 -0.294 0.000 1.223 481 P CA -1.031 61.911 63.100 -0.263 0.000 0.784 481 P CB 0.594 32.016 31.700 -0.463 0.000 0.923 482 P HA -0.111 nan 4.420 nan 0.000 0.215 482 P C 0.118 177.345 177.300 -0.121 0.000 1.153 482 P CA 1.240 64.024 63.100 -0.527 0.000 0.853 482 P CB -0.081 31.067 31.700 -0.921 0.000 0.788 483 F N 0.092 119.857 119.950 -0.307 0.000 2.484 483 F HA 0.158 4.685 4.527 0.000 0.000 0.360 483 F C 1.664 177.460 175.800 -0.006 0.000 1.101 483 F CA -1.265 56.632 58.000 -0.172 0.000 1.251 483 F CB -0.588 38.358 39.000 -0.090 0.000 1.132 483 F HN -0.191 nan 8.300 nan 0.000 0.570 484 R N 0.000 120.573 120.500 0.122 0.000 2.786 484 R HA 0.000 4.340 4.340 0.000 0.000 0.208 484 R CA 0.000 56.146 56.100 0.076 0.000 0.921 484 R CB 0.000 29.983 30.300 -0.528 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535