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 1hbo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.505 177.584 -0.131 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.052 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 K N 0.253 120.474 120.400 -0.299 0.000 2.228 3 K HA 0.145 4.462 4.320 -0.006 0.000 0.202 3 K C -0.416 175.825 176.600 -0.598 0.000 1.051 3 K CA 1.333 57.285 56.287 -0.557 0.000 0.960 3 K CB -0.016 31.895 32.500 -0.983 0.000 0.743 3 K HN 0.590 nan 8.250 nan 0.000 0.458 4 F N -0.089 119.896 119.950 0.059 0.000 2.579 4 F HA 0.233 4.756 4.527 -0.006 0.000 0.324 4 F C 1.116 176.951 175.800 0.058 0.000 1.058 4 F CA -1.059 56.979 58.000 0.062 0.000 0.944 4 F CB 1.638 40.686 39.000 0.080 0.000 1.245 4 F HN -0.224 nan 8.300 nan 0.000 0.477 5 E N -0.136 120.220 120.200 0.260 0.000 2.385 5 E HA -0.012 4.334 4.350 -0.006 0.000 0.194 5 E C -0.664 176.026 176.600 0.150 0.000 1.013 5 E CA 0.166 56.661 56.400 0.157 0.000 0.866 5 E CB 0.023 29.797 29.700 0.125 0.000 0.832 5 E HN 0.626 nan 8.360 nan 0.000 0.500 6 D N 1.500 122.010 120.400 0.183 0.000 2.443 6 D HA 0.078 4.714 4.640 -0.006 0.000 0.239 6 D C -0.179 176.206 176.300 0.143 0.000 1.136 6 D CA 0.778 54.873 54.000 0.158 0.000 0.879 6 D CB 0.708 41.607 40.800 0.165 0.000 1.195 6 D HN -0.162 nan 8.370 nan 0.000 0.443 7 K N 0.426 120.905 120.400 0.130 0.000 2.435 7 K HA 0.679 4.995 4.320 -0.006 0.000 0.251 7 K C -1.201 175.466 176.600 0.112 0.000 0.954 7 K CA -1.119 55.230 56.287 0.104 0.000 0.820 7 K CB 2.399 34.947 32.500 0.080 0.000 1.292 7 K HN 0.317 nan 8.250 nan 0.000 0.436 8 V N -1.808 118.148 119.914 0.069 0.000 2.962 8 V HA 0.510 4.626 4.120 -0.006 0.000 0.313 8 V C -1.144 174.963 176.094 0.021 0.000 1.099 8 V CA -1.049 61.274 62.300 0.038 0.000 0.971 8 V CB 2.067 33.845 31.823 -0.075 0.000 1.028 8 V HN 0.583 nan 8.190 nan 0.000 0.430 9 D N 3.172 123.601 120.400 0.049 0.000 2.225 9 D HA 0.573 5.209 4.640 -0.006 0.000 0.248 9 D C -0.373 175.946 176.300 0.031 0.000 1.096 9 D CA 0.150 54.170 54.000 0.033 0.000 0.863 9 D CB 1.926 42.805 40.800 0.131 0.000 1.156 9 D HN 0.586 nan 8.370 nan 0.000 0.450 10 L N 2.654 123.812 121.223 -0.107 0.000 2.282 10 L HA 0.375 4.711 4.340 -0.006 0.000 0.288 10 L C -0.547 176.171 176.870 -0.253 0.000 1.033 10 L CA -0.763 54.022 54.840 -0.091 0.000 0.807 10 L CB 0.470 42.471 42.059 -0.097 0.000 1.209 10 L HN 0.261 nan 8.230 nan 0.000 0.423 11 Y N 0.455 120.688 120.300 -0.112 0.000 2.587 11 Y HA 0.348 4.894 4.550 -0.006 0.000 0.337 11 Y C 0.241 176.063 175.900 -0.130 0.000 1.065 11 Y CA -0.973 57.046 58.100 -0.136 0.000 1.126 11 Y CB 1.455 39.811 38.460 -0.173 0.000 1.279 11 Y HN 0.623 nan 8.280 nan 0.000 0.489 12 D N -1.124 119.274 120.400 -0.003 0.000 2.539 12 D HA 0.083 4.719 4.640 -0.006 0.000 0.280 12 D C 0.169 176.450 176.300 -0.032 0.000 1.208 12 D CA -0.474 53.504 54.000 -0.038 0.000 1.088 12 D CB 0.224 40.982 40.800 -0.070 0.000 1.149 12 D HN 0.575 nan 8.370 nan 0.000 0.596 13 D N -1.765 118.629 120.400 -0.010 0.000 2.340 13 D HA -0.037 4.599 4.640 -0.006 0.000 0.220 13 D C 0.745 177.100 176.300 0.091 0.000 1.039 13 D CA 0.044 54.074 54.000 0.050 0.000 0.866 13 D CB 0.024 40.855 40.800 0.051 0.000 0.913 13 D HN 0.113 nan 8.370 nan 0.000 0.523 14 R N -0.178 120.320 120.500 -0.003 0.000 2.432 14 R HA 0.349 4.685 4.340 -0.006 0.000 0.260 14 R C 1.333 177.421 176.300 -0.352 0.000 0.935 14 R CA 0.338 56.441 56.100 0.006 0.000 1.080 14 R CB -0.059 30.245 30.300 0.005 0.000 1.155 14 R HN 0.271 nan 8.270 nan 0.000 0.531 15 G N 1.705 110.063 108.800 -0.736 0.000 2.137 15 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.237 15 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.237 15 G C -0.317 174.340 174.900 -0.405 0.000 1.002 15 G CA -0.218 44.072 45.100 -1.349 0.000 0.702 15 G HN 0.251 nan 8.290 nan 0.000 0.515 16 N N -0.015 118.596 118.700 -0.148 0.000 2.421 16 N HA 0.485 5.221 4.740 -0.006 0.000 0.285 16 N C 0.237 175.699 175.510 -0.080 0.000 1.027 16 N CA -0.677 52.351 53.050 -0.037 0.000 0.918 16 N CB 1.758 40.199 38.487 -0.076 0.000 1.152 16 N HN 0.273 nan 8.380 nan 0.000 0.485 17 L N 2.703 123.785 121.223 -0.235 0.000 2.540 17 L HA -0.037 4.299 4.340 -0.006 0.000 0.276 17 L C 0.693 177.319 176.870 -0.406 0.000 1.212 17 L CA 0.624 55.037 54.840 -0.711 0.000 0.893 17 L CB 0.499 42.246 42.059 -0.520 0.000 1.138 17 L HN 0.412 nan 8.230 nan 0.000 0.491 18 V N 2.447 122.110 119.914 -0.418 0.000 2.806 18 V HA 0.322 4.439 4.120 -0.006 0.000 0.239 18 V C 0.103 176.074 176.094 -0.205 0.000 1.113 18 V CA 0.505 62.661 62.300 -0.240 0.000 1.137 18 V CB 0.094 31.807 31.823 -0.183 0.000 0.865 18 V HN 0.846 nan 8.190 nan 0.000 0.482 19 E N -0.189 119.873 120.200 -0.231 0.000 2.321 19 E HA 0.373 4.720 4.350 -0.006 0.000 0.281 19 E C -1.151 175.357 176.600 -0.155 0.000 0.910 19 E CA -0.337 55.969 56.400 -0.156 0.000 0.770 19 E CB 1.719 31.354 29.700 -0.107 0.000 1.225 19 E HN 0.414 nan 8.360 nan 0.000 0.417 20 E N 2.509 122.645 120.200 -0.108 0.000 2.283 20 E HA 0.260 4.606 4.350 -0.006 0.000 0.267 20 E C -0.491 176.091 176.600 -0.031 0.000 1.045 20 E CA -0.785 55.572 56.400 -0.071 0.000 0.884 20 E CB 0.809 30.481 29.700 -0.046 0.000 1.106 20 E HN 0.383 nan 8.360 nan 0.000 0.408 21 Q N -0.487 119.312 119.800 -0.002 0.000 2.439 21 Q HA -0.158 4.178 4.340 -0.006 0.000 0.325 21 Q C -1.090 174.919 176.000 0.014 0.000 1.372 21 Q CA 0.447 56.261 55.803 0.019 0.000 0.909 21 Q CB -1.845 26.905 28.738 0.021 0.000 1.167 21 Q HN 0.287 nan 8.270 nan 0.000 0.418 22 V N 1.058 120.977 119.914 0.008 0.000 2.509 22 V HA 0.292 4.408 4.120 -0.006 0.000 0.284 22 V C -1.764 174.350 176.094 0.033 0.000 1.047 22 V CA -1.487 60.819 62.300 0.010 0.000 0.952 22 V CB 1.417 33.234 31.823 -0.009 0.000 0.988 22 V HN 0.140 nan 8.190 nan 0.000 0.469 23 P HA 0.044 nan 4.420 nan 0.000 0.268 23 P C 0.655 178.003 177.300 0.080 0.000 1.204 23 P CA -0.209 62.932 63.100 0.068 0.000 0.768 23 P CB 0.626 32.362 31.700 0.059 0.000 0.842 24 L N 4.537 125.830 121.223 0.117 0.000 2.043 24 L HA -0.222 4.114 4.340 -0.006 0.000 0.212 24 L C 1.609 178.557 176.870 0.130 0.000 1.075 24 L CA 2.054 56.971 54.840 0.128 0.000 0.752 24 L CB -1.185 40.982 42.059 0.180 0.000 0.891 24 L HN 0.390 nan 8.230 nan 0.000 0.432 25 E N -0.636 119.659 120.200 0.158 0.000 2.472 25 E HA -0.086 4.260 4.350 -0.006 0.000 0.200 25 E C 2.041 178.679 176.600 0.063 0.000 1.046 25 E CA 0.563 57.043 56.400 0.132 0.000 0.871 25 E CB -0.228 29.552 29.700 0.135 0.000 0.806 25 E HN 0.670 nan 8.360 nan 0.000 0.533 26 A N 0.534 123.383 122.820 0.047 0.000 2.121 26 A HA -0.081 4.235 4.320 -0.006 0.000 0.218 26 A C 1.897 179.487 177.584 0.011 0.000 1.154 26 A CA 0.750 52.799 52.037 0.020 0.000 0.679 26 A CB -0.153 18.855 19.000 0.014 0.000 0.795 26 A HN 0.201 nan 8.150 nan 0.000 0.458 27 L N -0.502 120.735 121.223 0.022 0.000 2.567 27 L HA 0.092 4.429 4.340 -0.006 0.000 0.225 27 L C 1.253 178.122 176.870 -0.001 0.000 1.119 27 L CA -0.095 54.752 54.840 0.010 0.000 0.871 27 L CB 0.030 42.099 42.059 0.017 0.000 1.036 27 L HN 0.332 nan 8.230 nan 0.000 0.459 28 S N 0.587 116.285 115.700 -0.002 0.000 2.549 28 S HA 0.071 4.538 4.470 -0.006 0.000 0.286 28 S C -1.291 173.197 174.600 -0.186 0.000 1.314 28 S CA -1.133 57.022 58.200 -0.076 0.000 1.062 28 S CB 0.949 64.114 63.200 -0.059 0.000 0.865 28 S HN -0.041 nan 8.310 nan 0.000 0.498 29 P HA -0.139 nan 4.420 nan 0.000 0.217 29 P C 1.227 178.338 177.300 -0.316 0.000 1.151 29 P CA 1.303 64.213 63.100 -0.317 0.000 0.849 29 P CB -0.041 31.414 31.700 -0.409 0.000 0.787 30 L N -1.857 119.110 121.223 -0.426 0.000 2.265 30 L HA -0.119 4.218 4.340 -0.006 0.000 0.215 30 L C 2.263 179.054 176.870 -0.132 0.000 1.117 30 L CA 1.238 55.925 54.840 -0.254 0.000 0.782 30 L CB -0.470 41.452 42.059 -0.227 0.000 0.914 30 L HN -0.008 nan 8.230 nan 0.000 0.441 31 R N -1.640 118.792 120.500 -0.113 0.000 2.310 31 R HA 0.166 4.502 4.340 -0.006 0.000 0.199 31 R C 0.619 176.891 176.300 -0.045 0.000 0.891 31 R CA -0.045 56.020 56.100 -0.059 0.000 1.060 31 R CB -0.392 29.886 30.300 -0.037 0.000 1.188 31 R HN 0.159 nan 8.270 nan 0.000 0.607 32 N N 3.804 122.472 118.700 -0.053 0.000 2.430 32 N HA 0.059 4.795 4.740 -0.006 0.000 0.265 32 N C -1.757 173.738 175.510 -0.025 0.000 1.100 32 N CA -1.329 51.703 53.050 -0.031 0.000 0.961 32 N CB 1.854 40.325 38.487 -0.027 0.000 1.075 32 N HN -0.099 nan 8.380 nan 0.000 0.478 33 P HA -0.032 nan 4.420 nan 0.000 0.222 33 P C 0.784 178.082 177.300 -0.003 0.000 1.153 33 P CA 0.728 63.822 63.100 -0.010 0.000 0.798 33 P CB 0.258 31.954 31.700 -0.005 0.000 0.796 34 A N 0.198 123.026 122.820 0.013 0.000 1.929 34 A HA -0.085 4.231 4.320 -0.006 0.000 0.216 34 A C 2.324 179.924 177.584 0.026 0.000 1.176 34 A CA 0.960 53.015 52.037 0.030 0.000 0.628 34 A CB -1.423 17.625 19.000 0.081 0.000 0.816 34 A HN 0.069 nan 8.150 nan 0.000 0.444 35 I N -0.349 120.228 120.570 0.010 0.000 2.163 35 I HA -0.303 3.863 4.170 -0.006 0.000 0.243 35 I C 2.543 178.651 176.117 -0.015 0.000 1.085 35 I CA 1.989 63.286 61.300 -0.005 0.000 1.347 35 I CB -0.333 37.647 38.000 -0.035 0.000 1.044 35 I HN 0.395 nan 8.210 nan 0.000 0.408 36 K N 0.717 121.102 120.400 -0.025 0.000 2.044 36 K HA -0.249 4.067 4.320 -0.006 0.000 0.210 36 K C 2.365 178.958 176.600 -0.011 0.000 1.049 36 K CA 2.058 58.330 56.287 -0.025 0.000 0.927 36 K CB -0.184 32.300 32.500 -0.027 0.000 0.713 36 K HN 0.098 nan 8.250 nan 0.000 0.443 37 S N 0.272 115.970 115.700 -0.004 0.000 2.370 37 S HA -0.123 4.344 4.470 -0.006 0.000 0.226 37 S C 1.870 176.505 174.600 0.058 0.000 1.033 37 S CA 1.436 59.636 58.200 0.000 0.000 1.011 37 S CB -0.272 62.910 63.200 -0.029 0.000 0.852 37 S HN 0.351 nan 8.310 nan 0.000 0.457 38 I N 0.708 121.333 120.570 0.091 0.000 2.142 38 I HA -0.146 4.020 4.170 -0.006 0.000 0.240 38 I C 2.285 178.453 176.117 0.084 0.000 1.078 38 I CA 1.003 62.419 61.300 0.193 0.000 1.343 38 I CB -0.476 37.604 38.000 0.133 0.000 1.046 38 I HN 0.182 nan 8.210 nan 0.000 0.405 39 V N 0.496 120.412 119.914 0.003 0.000 2.255 39 V HA -0.330 3.786 4.120 -0.006 0.000 0.247 39 V C 2.447 178.503 176.094 -0.063 0.000 1.051 39 V CA 1.984 64.251 62.300 -0.053 0.000 1.018 39 V CB -0.785 31.006 31.823 -0.055 0.000 0.641 39 V HN 0.478 nan 8.190 nan 0.000 0.445 40 Q N -0.128 119.645 119.800 -0.045 0.000 2.124 40 Q HA -0.138 4.198 4.340 -0.006 0.000 0.202 40 Q C 2.378 178.323 176.000 -0.092 0.000 0.977 40 Q CA 1.592 57.342 55.803 -0.090 0.000 0.850 40 Q CB -0.575 28.127 28.738 -0.060 0.000 0.901 40 Q HN 0.740 nan 8.270 nan 0.000 0.429 41 G N 1.249 110.078 108.800 0.048 0.000 2.446 41 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 41 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 41 G C 1.400 176.445 174.900 0.241 0.000 1.168 41 G CA 0.711 45.942 45.100 0.218 0.000 0.771 41 G HN 0.240 nan 8.290 nan 0.000 0.551 42 I N 0.289 120.874 120.570 0.025 0.000 2.394 42 I HA -0.104 4.062 4.170 -0.006 0.000 0.251 42 I C 2.766 178.833 176.117 -0.084 0.000 1.136 42 I CA 0.941 62.155 61.300 -0.144 0.000 1.425 42 I CB -0.059 37.737 38.000 -0.340 0.000 1.079 42 I HN 0.121 nan 8.210 nan 0.000 0.425 43 K N 0.781 121.085 120.400 -0.159 0.000 2.057 43 K HA -0.181 4.135 4.320 -0.006 0.000 0.207 43 K C 2.007 178.447 176.600 -0.265 0.000 1.049 43 K CA 1.426 57.580 56.287 -0.221 0.000 0.931 43 K CB -0.162 32.147 32.500 -0.318 0.000 0.714 43 K HN 0.403 nan 8.250 nan 0.000 0.440 44 R N 0.315 120.611 120.500 -0.341 0.000 2.362 44 R HA 0.105 4.441 4.340 -0.006 0.000 0.227 44 R C -0.321 175.995 176.300 0.027 0.000 0.905 44 R CA 0.156 56.090 56.100 -0.277 0.000 1.067 44 R CB 0.361 30.412 30.300 -0.415 0.000 1.078 44 R HN -0.176 nan 8.270 nan 0.000 0.516 45 T N 1.413 116.008 114.554 0.069 0.000 2.837 45 T HA 0.454 4.800 4.350 -0.006 0.000 0.285 45 T C -0.814 173.951 174.700 0.107 0.000 0.984 45 T CA -0.378 61.734 62.100 0.021 0.000 1.049 45 T CB 2.156 70.966 68.868 -0.096 0.000 0.947 45 T HN -0.064 nan 8.240 nan 0.000 0.472 46 V N 2.054 121.981 119.914 0.023 0.000 2.638 46 V HA 0.731 4.848 4.120 -0.006 0.000 0.306 46 V C -0.066 176.033 176.094 0.008 0.000 1.052 46 V CA -1.219 61.138 62.300 0.095 0.000 0.885 46 V CB 1.815 33.691 31.823 0.087 0.000 0.999 46 V HN 1.070 nan 8.190 nan 0.000 0.424 47 A N 4.191 127.071 122.820 0.099 0.000 2.301 47 A HA 0.783 5.099 4.320 -0.006 0.000 0.298 47 A C -0.552 177.003 177.584 -0.048 0.000 1.185 47 A CA -0.402 51.653 52.037 0.029 0.000 0.830 47 A CB 0.926 20.008 19.000 0.135 0.000 1.112 47 A HN 0.728 nan 8.150 nan 0.000 0.508 48 V N 3.553 123.385 119.914 -0.136 0.000 2.384 48 V HA 0.240 4.357 4.120 -0.006 0.000 0.287 48 V C -0.043 175.941 176.094 -0.183 0.000 1.020 48 V CA -0.794 61.356 62.300 -0.250 0.000 0.850 48 V CB 1.513 32.990 31.823 -0.576 0.000 0.987 48 V HN 0.885 nan 8.190 nan 0.000 0.436 49 N N 4.662 123.282 118.700 -0.134 0.000 2.767 49 N HA 0.310 5.046 4.740 -0.006 0.000 0.238 49 N C 0.733 176.194 175.510 -0.081 0.000 1.083 49 N CA -0.115 52.888 53.050 -0.079 0.000 0.964 49 N CB 0.723 39.187 38.487 -0.039 0.000 1.252 49 N HN 0.665 nan 8.380 nan 0.000 0.512 50 L N 1.157 122.331 121.223 -0.082 0.000 2.109 50 L HA -0.046 4.290 4.340 -0.006 0.000 0.207 50 L C 2.172 179.038 176.870 -0.007 0.000 1.086 50 L CA 0.850 55.664 54.840 -0.044 0.000 0.760 50 L CB -0.134 41.919 42.059 -0.010 0.000 0.910 50 L HN 0.569 nan 8.230 nan 0.000 0.437 51 E N 0.558 120.754 120.200 -0.006 0.000 2.058 51 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 51 E C 2.161 178.759 176.600 -0.003 0.000 0.997 51 E CA 1.395 57.795 56.400 0.000 0.000 0.801 51 E CB -0.176 29.525 29.700 0.001 0.000 0.746 51 E HN 0.453 nan 8.360 nan 0.000 0.450 52 G N 1.281 110.076 108.800 -0.008 0.000 2.440 52 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 52 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 52 G C 1.618 176.515 174.900 -0.005 0.000 1.154 52 G CA 1.018 46.115 45.100 -0.005 0.000 0.767 52 G HN 0.271 nan 8.290 nan 0.000 0.552 53 I N 0.517 121.082 120.570 -0.009 0.000 2.163 53 I HA -0.192 3.974 4.170 -0.006 0.000 0.243 53 I C 2.681 178.798 176.117 0.000 0.000 1.085 53 I CA 1.704 63.003 61.300 -0.001 0.000 1.347 53 I CB -0.226 37.776 38.000 0.003 0.000 1.044 53 I HN 0.333 nan 8.210 nan 0.000 0.408 54 E N 1.148 121.348 120.200 -0.001 0.000 2.051 54 E HA -0.255 4.091 4.350 -0.006 0.000 0.192 54 E C 1.935 178.522 176.600 -0.021 0.000 0.991 54 E CA 1.529 57.920 56.400 -0.016 0.000 0.799 54 E CB 0.036 29.731 29.700 -0.008 0.000 0.748 54 E HN 0.432 nan 8.360 nan 0.000 0.449 55 N N 0.597 119.290 118.700 -0.011 0.000 2.166 55 N HA -0.144 4.592 4.740 -0.006 0.000 0.186 55 N C 1.657 177.162 175.510 -0.008 0.000 1.019 55 N CA 1.333 54.378 53.050 -0.010 0.000 0.856 55 N CB -0.525 37.960 38.487 -0.003 0.000 0.993 55 N HN 0.278 nan 8.380 nan 0.000 0.426 56 A N 1.175 123.992 122.820 -0.004 0.000 1.902 56 A HA -0.056 4.260 4.320 -0.006 0.000 0.217 56 A C 2.398 179.980 177.584 -0.004 0.000 1.181 56 A CA 0.940 52.977 52.037 0.001 0.000 0.623 56 A CB -0.741 18.263 19.000 0.007 0.000 0.818 56 A HN 0.207 nan 8.150 nan 0.000 0.443 57 L N -0.909 120.307 121.223 -0.012 0.000 2.027 57 L HA -0.180 4.157 4.340 -0.006 0.000 0.206 57 L C 2.549 179.402 176.870 -0.029 0.000 1.074 57 L CA 1.722 56.550 54.840 -0.021 0.000 0.745 57 L CB -0.347 41.689 42.059 -0.039 0.000 0.898 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 K N -0.730 119.650 120.400 -0.034 0.000 2.211 58 K HA -0.106 4.210 4.320 -0.006 0.000 0.203 58 K C 1.816 178.404 176.600 -0.020 0.000 1.050 58 K CA 1.712 57.979 56.287 -0.034 0.000 0.945 58 K CB -0.095 32.384 32.500 -0.035 0.000 0.732 58 K HN 0.456 nan 8.250 nan 0.000 0.451 59 T N -2.978 111.568 114.554 -0.013 0.000 3.040 59 T HA 0.343 4.689 4.350 -0.006 0.000 0.250 59 T C 0.974 175.672 174.700 -0.003 0.000 1.058 59 T CA 0.224 62.320 62.100 -0.007 0.000 0.988 59 T CB 0.439 69.305 68.868 -0.003 0.000 0.993 59 T HN 0.125 nan 8.240 nan 0.000 0.519 60 A N 1.070 123.888 122.820 -0.003 0.000 2.826 60 A HA -0.203 4.114 4.320 -0.006 0.000 0.274 60 A C 0.334 177.922 177.584 0.006 0.000 1.443 60 A CA 1.065 53.104 52.037 0.002 0.000 0.833 60 A CB -2.522 16.480 19.000 0.003 0.000 1.023 60 A HN 0.669 nan 8.150 nan 0.000 0.600 61 K N 0.218 120.622 120.400 0.007 0.000 2.231 61 K HA 0.473 4.789 4.320 -0.006 0.000 0.275 61 K C -0.058 176.551 176.600 0.015 0.000 1.105 61 K CA 0.333 56.626 56.287 0.010 0.000 0.931 61 K CB 1.019 33.524 32.500 0.009 0.000 1.296 61 K HN 0.863 nan 8.250 nan 0.000 0.446 62 V N -1.784 118.141 119.914 0.018 0.000 3.007 62 V HA 0.852 4.968 4.120 -0.006 0.000 0.311 62 V C 0.575 176.687 176.094 0.029 0.000 1.120 62 V CA -0.377 61.938 62.300 0.025 0.000 0.980 62 V CB 1.551 33.390 31.823 0.026 0.000 1.033 62 V HN 0.774 nan 8.190 nan 0.000 0.429 63 G N 0.141 108.964 108.800 0.039 0.000 2.157 63 G HA2 0.429 4.386 3.960 -0.006 0.000 0.239 63 G HA3 0.429 4.386 3.960 -0.006 0.000 0.239 63 G C 1.223 176.147 174.900 0.039 0.000 0.982 63 G CA 0.276 45.402 45.100 0.043 0.000 0.650 63 G HN 3.078 nan 8.290 nan 0.000 0.527 64 G N -1.569 107.252 108.800 0.036 0.000 2.347 64 G HA2 0.442 4.398 3.960 -0.006 0.000 0.477 64 G HA3 0.442 4.398 3.960 -0.006 0.000 0.477 64 G C -3.027 171.888 174.900 0.025 0.000 1.349 64 G CA -0.096 45.023 45.100 0.032 0.000 1.000 64 G HN 0.570 nan 8.290 nan 0.000 0.605 65 P HA 0.396 nan 4.420 nan 0.000 0.262 65 P C 0.794 178.103 177.300 0.016 0.000 1.199 65 P CA 2.143 65.255 63.100 0.020 0.000 0.763 65 P CB 1.015 32.725 31.700 0.018 0.000 0.790 66 A N 1.846 124.675 122.820 0.016 0.000 3.201 66 A HA -0.218 4.098 4.320 -0.006 0.000 0.260 66 A C 0.679 178.271 177.584 0.012 0.000 1.222 66 A CA 0.723 52.768 52.037 0.013 0.000 1.124 66 A CB -2.402 16.605 19.000 0.012 0.000 1.155 66 A HN 0.540 nan 8.150 nan 0.000 0.924 67 C N 0.277 119.585 119.300 0.014 0.000 2.536 67 C HA 0.683 5.139 4.460 -0.006 0.000 0.396 67 C C 0.535 175.532 174.990 0.013 0.000 1.279 67 C CA 0.401 59.427 59.018 0.014 0.000 2.148 67 C CB 0.814 28.564 27.740 0.017 0.000 2.584 67 C HN 0.706 nan 8.230 nan 0.000 0.579 68 K N 2.538 122.944 120.400 0.011 0.000 2.562 68 K HA 0.588 4.904 4.320 -0.006 0.000 0.267 68 K C -1.869 174.736 176.600 0.009 0.000 0.938 68 K CA -0.508 55.785 56.287 0.009 0.000 0.840 68 K CB 1.108 33.612 32.500 0.007 0.000 1.390 68 K HN 0.705 nan 8.250 nan 0.000 0.428 69 I N 4.894 125.469 120.570 0.009 0.000 2.405 69 I HA 0.275 4.441 4.170 -0.006 0.000 0.280 69 I C 0.141 176.262 176.117 0.006 0.000 1.027 69 I CA -0.747 60.558 61.300 0.008 0.000 1.161 69 I CB 1.444 39.450 38.000 0.011 0.000 1.300 69 I HN 0.504 nan 8.210 nan 0.000 0.463 70 M N 4.622 124.224 119.600 0.004 0.000 2.248 70 M HA 0.143 4.619 4.480 -0.006 0.000 0.345 70 M C 1.353 177.655 176.300 0.002 0.000 1.243 70 M CA 0.980 56.281 55.300 0.003 0.000 1.090 70 M CB 0.282 32.883 32.600 0.002 0.000 1.683 70 M HN 0.983 nan 8.290 nan 0.000 0.450 71 G N 2.094 110.894 108.800 0.001 0.000 2.176 71 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.253 71 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.253 71 G C 0.813 175.715 174.900 0.003 0.000 0.979 71 G CA -0.292 44.808 45.100 0.001 0.000 0.641 71 G HN 0.645 nan 8.290 nan 0.000 0.530 72 R N 0.617 121.120 120.500 0.005 0.000 2.334 72 R HA 0.211 4.548 4.340 -0.006 0.000 0.216 72 R C 0.452 176.754 176.300 0.004 0.000 0.905 72 R CA 0.111 56.216 56.100 0.009 0.000 1.064 72 R CB 0.123 30.430 30.300 0.012 0.000 1.046 72 R HN 0.576 nan 8.270 nan 0.000 0.508 73 E N 0.937 121.136 120.200 -0.002 0.000 2.442 73 E HA 0.089 4.435 4.350 -0.006 0.000 0.262 73 E C -0.402 176.189 176.600 -0.016 0.000 1.004 73 E CA 0.625 57.019 56.400 -0.010 0.000 0.928 73 E CB 0.506 30.199 29.700 -0.011 0.000 0.937 73 E HN 0.018 nan 8.360 nan 0.000 0.446 74 L N 2.553 123.758 121.223 -0.029 0.000 2.439 74 L HA 0.291 4.628 4.340 -0.006 0.000 0.270 74 L C -0.856 175.964 176.870 -0.083 0.000 0.972 74 L CA -0.879 53.932 54.840 -0.048 0.000 0.836 74 L CB 1.875 43.906 42.059 -0.047 0.000 1.255 74 L HN 0.450 nan 8.230 nan 0.000 0.404 75 D N 4.876 125.219 120.400 -0.094 0.000 2.499 75 D HA 0.462 5.098 4.640 -0.006 0.000 0.225 75 D C -1.016 175.164 176.300 -0.200 0.000 1.124 75 D CA 0.034 53.967 54.000 -0.111 0.000 0.938 75 D CB 0.386 41.144 40.800 -0.069 0.000 1.014 75 D HN 0.276 nan 8.370 nan 0.000 0.517 76 L N 2.354 123.398 121.223 -0.299 0.000 2.362 76 L HA 0.359 4.695 4.340 -0.006 0.000 0.275 76 L C 0.046 176.666 176.870 -0.418 0.000 0.998 76 L CA -1.081 53.385 54.840 -0.623 0.000 0.820 76 L CB 1.964 43.458 42.059 -0.941 0.000 1.270 76 L HN 0.132 nan 8.230 nan 0.000 0.415 77 D N 3.027 123.229 120.400 -0.331 0.000 2.688 77 D HA 0.180 4.816 4.640 -0.006 0.000 0.228 77 D C 1.070 177.471 176.300 0.169 0.000 1.116 77 D CA 0.074 54.065 54.000 -0.014 0.000 1.023 77 D CB 0.244 41.097 40.800 0.089 0.000 1.100 77 D HN 0.421 nan 8.370 nan 0.000 0.487 78 I N 0.556 121.191 120.570 0.108 0.000 2.142 78 I HA -0.256 3.910 4.170 -0.006 0.000 0.240 78 I C 2.260 178.485 176.117 0.180 0.000 1.078 78 I CA 0.580 62.024 61.300 0.240 0.000 1.343 78 I CB -0.062 38.026 38.000 0.146 0.000 1.046 78 I HN 0.179 nan 8.210 nan 0.000 0.405 79 V N 1.078 121.054 119.914 0.103 0.000 2.358 79 V HA -0.176 3.941 4.120 -0.006 0.000 0.246 79 V C 2.573 178.716 176.094 0.081 0.000 1.047 79 V CA 2.116 64.463 62.300 0.078 0.000 1.035 79 V CB -1.248 30.603 31.823 0.046 0.000 0.658 79 V HN 0.583 nan 8.190 nan 0.000 0.452 80 G N 0.156 109.009 108.800 0.087 0.000 2.479 80 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.220 80 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.220 80 G C 1.043 175.999 174.900 0.092 0.000 1.115 80 G CA 0.754 45.904 45.100 0.082 0.000 0.757 80 G HN 0.576 nan 8.290 nan 0.000 0.560 81 N N 0.493 119.270 118.700 0.127 0.000 2.328 81 N HA 0.271 5.007 4.740 -0.006 0.000 0.247 81 N C 1.820 177.367 175.510 0.062 0.000 1.165 81 N CA 0.428 53.524 53.050 0.076 0.000 0.873 81 N CB 0.928 39.442 38.487 0.045 0.000 1.125 81 N HN 0.245 nan 8.380 nan 0.000 0.513 82 A N 0.965 123.832 122.820 0.078 0.000 1.940 82 A HA -0.208 4.109 4.320 -0.006 0.000 0.219 82 A C 2.204 179.828 177.584 0.066 0.000 1.176 82 A CA 1.486 53.577 52.037 0.089 0.000 0.631 82 A CB -0.150 18.897 19.000 0.079 0.000 0.814 82 A HN 0.181 nan 8.150 nan 0.000 0.446 83 E N 0.032 120.253 120.200 0.035 0.000 2.072 83 E HA -0.105 4.242 4.350 -0.006 0.000 0.190 83 E C 2.245 178.842 176.600 -0.005 0.000 0.982 83 E CA 1.438 57.849 56.400 0.018 0.000 0.803 83 E CB -0.540 29.165 29.700 0.008 0.000 0.755 83 E HN 0.440 nan 8.360 nan 0.000 0.453 84 S N -0.594 115.092 115.700 -0.023 0.000 2.356 84 S HA -0.097 4.369 4.470 -0.006 0.000 0.223 84 S C 2.029 176.585 174.600 -0.073 0.000 1.032 84 S CA 1.323 59.488 58.200 -0.058 0.000 1.005 84 S CB -0.392 62.758 63.200 -0.083 0.000 0.867 84 S HN 0.355 nan 8.310 nan 0.000 0.449 85 I N 1.662 122.201 120.570 -0.051 0.000 2.163 85 I HA -0.204 3.962 4.170 -0.006 0.000 0.243 85 I C 2.790 178.855 176.117 -0.087 0.000 1.085 85 I CA 1.309 62.581 61.300 -0.046 0.000 1.347 85 I CB -0.518 37.525 38.000 0.072 0.000 1.044 85 I HN 0.382 nan 8.210 nan 0.000 0.408 86 A N 0.522 123.347 122.820 0.009 0.000 1.933 86 A HA -0.116 4.200 4.320 -0.006 0.000 0.218 86 A C 2.516 180.041 177.584 -0.098 0.000 1.175 86 A CA 1.755 53.794 52.037 0.004 0.000 0.628 86 A CB -0.775 18.295 19.000 0.117 0.000 0.814 86 A HN 0.441 nan 8.150 nan 0.000 0.444 87 A N -0.178 122.599 122.820 -0.073 0.000 1.898 87 A HA 0.219 4.536 4.320 -0.006 0.000 0.216 87 A C 2.476 179.992 177.584 -0.113 0.000 1.181 87 A CA 1.873 53.864 52.037 -0.077 0.000 0.620 87 A CB -0.914 18.052 19.000 -0.056 0.000 0.819 87 A HN 0.996 nan 8.150 nan 0.000 0.442 88 A N -0.156 122.581 122.820 -0.137 0.000 1.930 88 A HA 0.219 4.535 4.320 -0.006 0.000 0.217 88 A C 2.466 179.920 177.584 -0.218 0.000 1.175 88 A CA 1.854 53.799 52.037 -0.154 0.000 0.627 88 A CB -0.907 18.006 19.000 -0.144 0.000 0.815 88 A HN 0.988 nan 8.150 nan 0.000 0.443 89 A N -0.022 122.583 122.820 -0.358 0.000 1.902 89 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 89 A C 2.138 179.538 177.584 -0.307 0.000 1.181 89 A CA 1.987 53.711 52.037 -0.523 0.000 0.623 89 A CB -0.460 17.756 19.000 -1.307 0.000 0.818 89 A HN 0.549 nan 8.150 nan 0.000 0.443 90 K N -0.245 120.026 120.400 -0.216 0.000 2.057 90 K HA -0.214 4.103 4.320 -0.006 0.000 0.207 90 K C 2.015 178.562 176.600 -0.088 0.000 1.049 90 K CA 1.709 57.929 56.287 -0.110 0.000 0.931 90 K CB -0.180 32.280 32.500 -0.067 0.000 0.714 90 K HN 0.597 nan 8.250 nan 0.000 0.440 91 E N 0.213 120.355 120.200 -0.097 0.000 2.118 91 E HA -0.202 4.144 4.350 -0.006 0.000 0.195 91 E C 1.890 178.445 176.600 -0.075 0.000 0.992 91 E CA 1.558 57.912 56.400 -0.077 0.000 0.804 91 E CB 0.021 29.675 29.700 -0.077 0.000 0.741 91 E HN 0.373 nan 8.360 nan 0.000 0.458 92 M N -0.322 119.220 119.600 -0.096 0.000 2.288 92 M HA -0.028 4.449 4.480 -0.006 0.000 0.266 92 M C 2.089 178.351 176.300 -0.063 0.000 1.072 92 M CA 0.858 56.110 55.300 -0.080 0.000 1.132 92 M CB 0.059 32.602 32.600 -0.096 0.000 1.386 92 M HN 0.167 nan 8.290 nan 0.000 0.432 93 I N 0.220 120.751 120.570 -0.064 0.000 2.353 93 I HA -0.186 3.980 4.170 -0.006 0.000 0.248 93 I C 1.593 177.699 176.117 -0.019 0.000 1.119 93 I CA 0.511 61.793 61.300 -0.030 0.000 1.417 93 I CB -0.269 37.724 38.000 -0.011 0.000 1.078 93 I HN 0.379 nan 8.210 nan 0.000 0.421 94 Q N 0.563 120.349 119.800 -0.024 0.000 2.417 94 Q HA 0.114 4.450 4.340 -0.006 0.000 0.241 94 Q C 0.591 176.580 176.000 -0.019 0.000 1.008 94 Q CA -0.180 55.615 55.803 -0.014 0.000 0.901 94 Q CB 1.524 30.251 28.738 -0.018 0.000 1.259 94 Q HN 0.005 nan 8.270 nan 0.000 0.489 95 V N 0.647 120.554 119.914 -0.012 0.000 2.521 95 V HA 0.047 4.163 4.120 -0.006 0.000 0.239 95 V C 0.894 176.979 176.094 -0.015 0.000 1.053 95 V CA 1.540 63.831 62.300 -0.016 0.000 1.073 95 V CB 0.565 32.381 31.823 -0.011 0.000 0.746 95 V HN 1.054 nan 8.190 nan 0.000 0.476 96 T N -1.517 113.031 114.554 -0.011 0.000 2.906 96 T HA 0.480 4.827 4.350 -0.006 0.000 0.295 96 T C -0.638 174.054 174.700 -0.013 0.000 1.061 96 T CA -0.757 61.335 62.100 -0.013 0.000 1.000 96 T CB 2.033 70.895 68.868 -0.010 0.000 1.103 96 T HN 0.305 nan 8.240 nan 0.000 0.486 97 E N 1.308 121.499 120.200 -0.016 0.000 2.442 97 E HA 0.023 4.369 4.350 -0.006 0.000 0.262 97 E C -0.156 176.436 176.600 -0.014 0.000 1.004 97 E CA -0.095 56.295 56.400 -0.016 0.000 0.928 97 E CB 0.146 29.835 29.700 -0.018 0.000 0.937 97 E HN 0.767 nan 8.360 nan 0.000 0.446 98 D N 1.479 121.870 120.400 -0.014 0.000 2.882 98 D HA -0.154 4.482 4.640 -0.006 0.000 0.229 98 D C 0.108 176.402 176.300 -0.010 0.000 1.167 98 D CA 1.558 55.550 54.000 -0.013 0.000 0.759 98 D CB -0.643 40.150 40.800 -0.013 0.000 1.088 98 D HN 0.593 nan 8.370 nan 0.000 0.425 99 D N 0.348 120.744 120.400 -0.007 0.000 2.425 99 D HA 0.070 4.706 4.640 -0.006 0.000 0.274 99 D C 1.087 177.386 176.300 -0.001 0.000 1.242 99 D CA -0.126 53.873 54.000 -0.001 0.000 1.060 99 D CB 0.177 40.980 40.800 0.005 0.000 1.112 99 D HN 0.013 nan 8.370 nan 0.000 0.561 100 D N -2.021 118.383 120.400 0.006 0.000 2.325 100 D HA -0.010 4.626 4.640 -0.006 0.000 0.234 100 D C -0.229 176.075 176.300 0.007 0.000 1.122 100 D CA -0.301 53.700 54.000 0.001 0.000 0.850 100 D CB -1.151 39.650 40.800 0.002 0.000 0.921 100 D HN 0.161 nan 8.370 nan 0.000 0.513 101 T N 1.775 116.337 114.554 0.013 0.000 2.867 101 T HA 0.092 4.438 4.350 -0.006 0.000 0.297 101 T C 0.055 174.755 174.700 0.000 0.000 0.989 101 T CA -0.067 62.043 62.100 0.017 0.000 1.159 101 T CB 0.257 69.132 68.868 0.013 0.000 0.928 101 T HN 0.140 nan 8.240 nan 0.000 0.538 102 N N 2.636 121.335 118.700 -0.001 0.000 2.354 102 N HA 0.459 5.195 4.740 -0.006 0.000 0.287 102 N C -1.223 174.290 175.510 0.004 0.000 1.016 102 N CA -0.446 52.596 53.050 -0.015 0.000 0.871 102 N CB 2.210 40.671 38.487 -0.044 0.000 1.299 102 N HN 0.258 nan 8.380 nan 0.000 0.482 103 V N 1.950 121.870 119.914 0.011 0.000 2.407 103 V HA 0.373 4.489 4.120 -0.006 0.000 0.291 103 V C -0.289 175.821 176.094 0.026 0.000 1.018 103 V CA -0.597 61.728 62.300 0.042 0.000 0.842 103 V CB 1.818 33.683 31.823 0.069 0.000 0.996 103 V HN 0.542 nan 8.190 nan 0.000 0.426 104 E N 4.388 124.599 120.200 0.018 0.000 2.241 104 E HA 0.523 4.869 4.350 -0.006 0.000 0.263 104 E C -1.122 175.484 176.600 0.010 0.000 0.882 104 E CA -0.626 55.775 56.400 0.002 0.000 0.769 104 E CB 2.338 32.022 29.700 -0.027 0.000 1.185 104 E HN 0.550 nan 8.360 nan 0.000 0.415 105 L N 4.019 125.254 121.223 0.019 0.000 2.417 105 L HA 0.370 4.706 4.340 -0.006 0.000 0.268 105 L C -0.300 176.573 176.870 0.004 0.000 1.158 105 L CA -0.016 54.836 54.840 0.019 0.000 0.819 105 L CB 0.289 42.366 42.059 0.030 0.000 1.112 105 L HN 0.352 nan 8.230 nan 0.000 0.458 106 L N 1.183 122.407 121.223 0.001 0.000 2.350 106 L HA 0.551 4.887 4.340 -0.006 0.000 0.260 106 L C 0.709 177.581 176.870 0.003 0.000 1.015 106 L CA -0.804 54.035 54.840 -0.002 0.000 0.821 106 L CB 1.831 43.886 42.059 -0.008 0.000 1.370 106 L HN 0.771 nan 8.230 nan 0.000 0.416 107 G N 0.725 109.528 108.800 0.005 0.000 2.323 107 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.292 107 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.292 107 G C 0.862 175.767 174.900 0.009 0.000 1.040 107 G CA 0.718 45.822 45.100 0.007 0.000 0.942 107 G HN 1.537 nan 8.290 nan 0.000 0.506 108 G N -1.373 107.433 108.800 0.010 0.000 2.283 108 G HA2 0.264 4.221 3.960 -0.006 0.000 0.280 108 G HA3 0.264 4.221 3.960 -0.006 0.000 0.280 108 G C 1.922 176.833 174.900 0.019 0.000 1.029 108 G CA 0.942 46.050 45.100 0.014 0.000 0.840 108 G HN 2.717 nan 8.290 nan 0.000 0.505 109 G N -1.330 107.482 108.800 0.020 0.000 2.176 109 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.232 109 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.232 109 G C 1.108 176.023 174.900 0.025 0.000 0.986 109 G CA 1.111 46.228 45.100 0.029 0.000 0.643 109 G HN 0.870 nan 8.290 nan 0.000 0.522 110 K N -0.610 119.799 120.400 0.014 0.000 2.155 110 K HA 0.139 4.455 4.320 -0.006 0.000 0.203 110 K C 1.380 177.974 176.600 -0.010 0.000 1.052 110 K CA 0.675 56.966 56.287 0.006 0.000 0.948 110 K CB 0.120 32.623 32.500 0.006 0.000 0.728 110 K HN 0.273 nan 8.250 nan 0.000 0.448 111 R N -0.731 119.762 120.500 -0.013 0.000 2.888 111 R HA 0.563 4.899 4.340 -0.006 0.000 0.266 111 R C -1.646 174.631 176.300 -0.038 0.000 1.020 111 R CA -0.548 55.532 56.100 -0.034 0.000 0.963 111 R CB 2.071 32.357 30.300 -0.022 0.000 1.197 111 R HN 0.077 nan 8.270 nan 0.000 0.481 112 A N 1.464 124.241 122.820 -0.072 0.000 2.455 112 A HA 0.529 4.845 4.320 -0.006 0.000 0.300 112 A C -1.625 175.919 177.584 -0.067 0.000 1.040 112 A CA -0.677 51.330 52.037 -0.050 0.000 0.697 112 A CB 1.168 20.151 19.000 -0.029 0.000 1.265 112 A HN 0.661 nan 8.150 nan 0.000 0.407 113 L N 3.109 124.301 121.223 -0.052 0.000 2.305 113 L HA 0.752 5.088 4.340 -0.006 0.000 0.281 113 L C -1.263 175.579 176.870 -0.047 0.000 1.085 113 L CA -0.376 54.410 54.840 -0.090 0.000 0.813 113 L CB 1.067 43.057 42.059 -0.114 0.000 1.157 113 L HN 0.447 nan 8.230 nan 0.000 0.436 114 V N 5.043 124.925 119.914 -0.054 0.000 2.531 114 V HA 0.407 4.523 4.120 -0.006 0.000 0.301 114 V C -0.686 175.403 176.094 -0.009 0.000 1.034 114 V CA -0.528 61.782 62.300 0.018 0.000 0.865 114 V CB 1.801 33.683 31.823 0.098 0.000 0.995 114 V HN 0.767 nan 8.190 nan 0.000 0.424 115 Q N 3.358 123.163 119.800 0.008 0.000 2.363 115 Q HA 0.498 4.835 4.340 -0.006 0.000 0.265 115 Q C -0.928 175.118 176.000 0.077 0.000 1.032 115 Q CA -0.592 55.221 55.803 0.016 0.000 0.746 115 Q CB 2.566 31.283 28.738 -0.035 0.000 1.237 115 Q HN 0.593 nan 8.270 nan 0.000 0.475 116 V N 4.937 124.943 119.914 0.153 0.000 2.637 116 V HA 0.128 4.245 4.120 -0.006 0.000 0.296 116 V C -1.739 174.521 176.094 0.276 0.000 1.046 116 V CA -1.144 61.293 62.300 0.229 0.000 1.066 116 V CB 0.366 32.400 31.823 0.353 0.000 0.968 116 V HN 0.620 nan 8.190 nan 0.000 0.483 117 P HA 0.096 nan 4.420 nan 0.000 0.268 117 P C 0.612 178.070 177.300 0.263 0.000 1.205 117 P CA 0.093 63.286 63.100 0.155 0.000 0.771 117 P CB 0.812 32.557 31.700 0.076 0.000 0.858 118 S N 2.653 118.481 115.700 0.214 0.000 2.400 118 S HA -0.175 4.291 4.470 -0.006 0.000 0.232 118 S C 2.016 176.760 174.600 0.240 0.000 1.025 118 S CA 1.670 60.028 58.200 0.263 0.000 0.993 118 S CB -0.731 62.541 63.200 0.120 0.000 0.808 118 S HN 0.675 nan 8.310 nan 0.000 0.478 119 A N 1.782 124.677 122.820 0.125 0.000 2.019 119 A HA -0.093 4.223 4.320 -0.006 0.000 0.219 119 A C 2.117 179.710 177.584 0.014 0.000 1.164 119 A CA 1.046 53.121 52.037 0.063 0.000 0.644 119 A CB -0.389 18.629 19.000 0.030 0.000 0.805 119 A HN 0.433 nan 8.150 nan 0.000 0.449 120 R N -1.491 118.985 120.500 -0.041 0.000 2.096 120 R HA -0.099 4.237 4.340 -0.006 0.000 0.235 120 R C 1.520 177.584 176.300 -0.393 0.000 1.127 120 R CA 1.593 57.542 56.100 -0.251 0.000 0.968 120 R CB -0.436 29.634 30.300 -0.383 0.000 0.861 120 R HN 0.610 nan 8.270 nan 0.000 0.440 121 F N 0.871 120.839 119.950 0.031 0.000 2.456 121 F HA -0.042 4.482 4.527 -0.006 0.000 0.298 121 F C 1.738 177.557 175.800 0.032 0.000 1.104 121 F CA 0.611 58.635 58.000 0.040 0.000 1.435 121 F CB -0.089 38.944 39.000 0.055 0.000 1.078 121 F HN -0.099 nan 8.300 nan 0.000 0.546 122 D N -0.427 120.061 120.400 0.147 0.000 2.264 122 D HA -0.081 4.555 4.640 -0.006 0.000 0.208 122 D C 1.645 177.974 176.300 0.048 0.000 0.966 122 D CA 0.921 54.976 54.000 0.092 0.000 0.864 122 D CB 0.088 40.929 40.800 0.067 0.000 0.933 122 D HN 0.186 nan 8.370 nan 0.000 0.499 123 V N -0.162 119.760 119.914 0.014 0.000 2.915 123 V HA 0.516 4.632 4.120 -0.006 0.000 0.364 123 V C -0.377 175.703 176.094 -0.023 0.000 1.354 123 V CA -0.185 62.112 62.300 -0.005 0.000 1.213 123 V CB -0.016 31.797 31.823 -0.017 0.000 1.268 123 V HN 0.059 nan 8.190 nan 0.000 0.557 124 A N -0.255 122.560 122.820 -0.009 0.000 2.356 124 A HA 0.874 5.190 4.320 -0.006 0.000 0.323 124 A C 1.030 178.634 177.584 0.033 0.000 1.119 124 A CA 0.170 52.196 52.037 -0.018 0.000 0.790 124 A CB 1.885 20.840 19.000 -0.076 0.000 1.273 124 A HN 0.670 nan 8.150 nan 0.000 0.452 125 A N 0.509 123.341 122.820 0.020 0.000 1.970 125 A HA 0.316 4.633 4.320 -0.006 0.000 0.216 125 A C 0.988 178.612 177.584 0.066 0.000 1.170 125 A CA 1.970 54.027 52.037 0.034 0.000 0.645 125 A CB -0.297 18.710 19.000 0.011 0.000 0.816 125 A HN 0.950 nan 8.150 nan 0.000 0.447 126 E N -2.834 117.402 120.200 0.059 0.000 3.176 126 E HA 0.436 4.782 4.350 -0.006 0.000 0.127 126 E C 0.295 177.030 176.600 0.226 0.000 0.963 126 E CA 0.029 56.484 56.400 0.091 0.000 0.818 126 E CB -0.169 29.472 29.700 -0.097 0.000 2.051 126 E HN 0.345 nan 8.360 nan 0.000 0.408 127 Y N -1.747 118.669 120.300 0.193 0.000 2.527 127 Y HA 0.569 5.115 4.550 -0.006 0.000 0.247 127 Y C 1.172 177.249 175.900 0.295 0.000 1.138 127 Y CA -0.198 58.083 58.100 0.300 0.000 1.228 127 Y CB 0.286 38.838 38.460 0.152 0.000 1.252 127 Y HN 0.184 nan 8.280 nan 0.000 0.531 128 S N 1.029 116.677 115.700 -0.086 0.000 2.507 128 S HA -0.027 4.440 4.470 -0.006 0.000 0.235 128 S C 2.171 176.814 174.600 0.072 0.000 0.988 128 S CA 0.844 59.050 58.200 0.010 0.000 0.944 128 S CB -0.251 62.888 63.200 -0.102 0.000 0.762 128 S HN 0.670 nan 8.310 nan 0.000 0.526 129 A N 1.846 124.689 122.820 0.038 0.000 1.978 129 A HA 0.007 4.323 4.320 -0.006 0.000 0.220 129 A C 2.329 179.951 177.584 0.063 0.000 1.170 129 A CA 1.616 53.615 52.037 -0.064 0.000 0.636 129 A CB -0.992 17.786 19.000 -0.370 0.000 0.810 129 A HN 0.534 nan 8.150 nan 0.000 0.448 130 A N 0.498 123.513 122.820 0.326 0.000 1.851 130 A HA -0.077 4.239 4.320 -0.006 0.000 0.216 130 A C 0.474 178.163 177.584 0.176 0.000 1.195 130 A CA 1.809 54.060 52.037 0.356 0.000 0.622 130 A CB -1.605 17.654 19.000 0.431 0.000 0.831 130 A HN 0.502 nan 8.150 nan 0.000 0.444 131 P HA -0.105 nan 4.420 nan 0.000 0.216 131 P C 1.581 178.829 177.300 -0.088 0.000 1.153 131 P CA 1.016 64.119 63.100 0.006 0.000 0.848 131 P CB -0.213 31.488 31.700 0.002 0.000 0.787 132 L N -0.961 120.219 121.223 -0.072 0.000 2.109 132 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 132 L C 2.704 179.550 176.870 -0.041 0.000 1.086 132 L CA 1.066 55.848 54.840 -0.098 0.000 0.760 132 L CB -1.007 41.014 42.059 -0.064 0.000 0.910 132 L HN -0.182 nan 8.230 nan 0.000 0.437 133 V N -0.649 119.258 119.914 -0.013 0.000 2.379 133 V HA -0.238 3.878 4.120 -0.006 0.000 0.245 133 V C 2.552 178.670 176.094 0.040 0.000 1.044 133 V CA 2.217 64.516 62.300 -0.002 0.000 1.036 133 V CB -0.617 31.195 31.823 -0.019 0.000 0.664 133 V HN 0.456 nan 8.190 nan 0.000 0.453 134 T N 0.570 115.172 114.554 0.080 0.000 2.708 134 T HA -0.182 4.165 4.350 -0.006 0.000 0.266 134 T C 2.094 176.917 174.700 0.206 0.000 1.037 134 T CA 1.715 63.917 62.100 0.171 0.000 1.146 134 T CB -0.476 68.488 68.868 0.161 0.000 0.865 134 T HN 0.560 nan 8.240 nan 0.000 0.435 135 A N 0.850 123.712 122.820 0.071 0.000 1.883 135 A HA -0.164 4.153 4.320 -0.006 0.000 0.217 135 A C 2.544 180.178 177.584 0.084 0.000 1.186 135 A CA 2.419 54.484 52.037 0.046 0.000 0.624 135 A CB -1.357 17.591 19.000 -0.086 0.000 0.822 135 A HN 0.474 nan 8.150 nan 0.000 0.444 136 T N -0.889 113.689 114.554 0.040 0.000 2.904 136 T HA 0.090 4.437 4.350 -0.006 0.000 0.267 136 T C 1.974 176.687 174.700 0.022 0.000 1.059 136 T CA 1.691 63.809 62.100 0.029 0.000 1.137 136 T CB -0.453 68.420 68.868 0.007 0.000 0.879 136 T HN 0.541 nan 8.240 nan 0.000 0.467 137 A N 0.183 123.008 122.820 0.009 0.000 1.902 137 A HA 0.040 4.356 4.320 -0.006 0.000 0.217 137 A C 1.965 179.456 177.584 -0.155 0.000 1.181 137 A CA 1.453 53.437 52.037 -0.089 0.000 0.623 137 A CB -1.034 17.885 19.000 -0.135 0.000 0.818 137 A HN 0.589 nan 8.150 nan 0.000 0.443 138 F N -0.566 119.379 119.950 -0.007 0.000 2.206 138 F HA -0.093 4.430 4.527 -0.006 0.000 0.298 138 F C 2.410 178.219 175.800 0.015 0.000 1.090 138 F CA 1.249 59.252 58.000 0.004 0.000 1.323 138 F CB -0.291 38.713 39.000 0.006 0.000 1.028 138 F HN 0.024 nan 8.300 nan 0.000 0.492 139 V N -0.151 119.861 119.914 0.164 0.000 2.295 139 V HA -0.325 3.792 4.120 -0.006 0.000 0.246 139 V C 2.181 178.313 176.094 0.063 0.000 1.049 139 V CA 2.030 64.392 62.300 0.104 0.000 1.024 139 V CB -0.665 31.200 31.823 0.070 0.000 0.648 139 V HN 0.358 nan 8.190 nan 0.000 0.447 140 Q N -0.503 119.309 119.800 0.021 0.000 2.119 140 Q HA -0.093 4.244 4.340 -0.006 0.000 0.201 140 Q C 2.377 178.362 176.000 -0.025 0.000 0.972 140 Q CA 1.513 57.312 55.803 -0.007 0.000 0.847 140 Q CB -0.361 28.360 28.738 -0.030 0.000 0.903 140 Q HN 0.674 nan 8.270 nan 0.000 0.433 141 A N 0.842 123.625 122.820 -0.060 0.000 1.930 141 A HA -0.151 4.165 4.320 -0.006 0.000 0.217 141 A C 2.013 179.584 177.584 -0.022 0.000 1.175 141 A CA 1.014 52.996 52.037 -0.091 0.000 0.627 141 A CB -0.491 18.389 19.000 -0.200 0.000 0.815 141 A HN 0.274 nan 8.150 nan 0.000 0.443 142 I N -0.395 120.220 120.570 0.076 0.000 2.202 142 I HA -0.236 3.930 4.170 -0.006 0.000 0.242 142 I C 2.287 178.526 176.117 0.203 0.000 1.091 142 I CA 1.245 62.662 61.300 0.196 0.000 1.368 142 I CB -0.297 37.858 38.000 0.258 0.000 1.058 142 I HN 0.287 nan 8.210 nan 0.000 0.410 143 I N 0.972 121.619 120.570 0.127 0.000 2.151 143 I HA -0.341 3.825 4.170 -0.006 0.000 0.243 143 I C 2.135 178.289 176.117 0.062 0.000 1.080 143 I CA 1.458 62.820 61.300 0.103 0.000 1.339 143 I CB -0.548 37.484 38.000 0.052 0.000 1.039 143 I HN 0.328 nan 8.210 nan 0.000 0.409 144 N N 0.382 119.084 118.700 0.002 0.000 2.188 144 N HA -0.196 4.541 4.740 -0.006 0.000 0.184 144 N C 1.774 177.224 175.510 -0.100 0.000 1.018 144 N CA 1.026 54.051 53.050 -0.042 0.000 0.858 144 N CB -0.337 38.113 38.487 -0.060 0.000 0.989 144 N HN 0.319 nan 8.380 nan 0.000 0.426 145 E N 0.184 120.272 120.200 -0.187 0.000 2.058 145 E HA -0.065 4.281 4.350 -0.006 0.000 0.194 145 E C 0.779 177.056 176.600 -0.538 0.000 0.997 145 E CA 1.350 57.479 56.400 -0.452 0.000 0.801 145 E CB -0.217 29.033 29.700 -0.749 0.000 0.746 145 E HN 0.423 nan 8.360 nan 0.000 0.450 146 F N -0.181 119.772 119.950 0.006 0.000 2.695 146 F HA 0.218 4.741 4.527 -0.006 0.000 0.303 146 F C 0.377 176.182 175.800 0.008 0.000 1.091 146 F CA 0.099 58.105 58.000 0.009 0.000 1.300 146 F CB 0.308 39.317 39.000 0.015 0.000 1.071 146 F HN -0.125 nan 8.300 nan 0.000 0.578 147 D N 1.654 122.116 120.400 0.103 0.000 2.697 147 D HA -0.181 4.455 4.640 -0.006 0.000 0.235 147 D C -0.283 176.074 176.300 0.096 0.000 1.167 147 D CA 0.137 54.181 54.000 0.073 0.000 0.656 147 D CB -0.897 39.933 40.800 0.049 0.000 1.025 147 D HN -0.024 nan 8.370 nan 0.000 0.419 148 V N 1.026 121.012 119.914 0.119 0.000 2.694 148 V HA 0.062 4.178 4.120 -0.006 0.000 0.306 148 V C 1.499 177.622 176.094 0.049 0.000 1.054 148 V CA 0.380 62.734 62.300 0.091 0.000 1.161 148 V CB 0.909 32.788 31.823 0.093 0.000 0.916 148 V HN 0.549 nan 8.190 nan 0.000 0.490 149 S N 5.041 120.773 115.700 0.053 0.000 2.600 149 S HA 0.183 4.649 4.470 -0.006 0.000 0.265 149 S C 1.154 175.711 174.600 -0.071 0.000 1.325 149 S CA 0.060 58.273 58.200 0.021 0.000 1.002 149 S CB 0.581 63.863 63.200 0.135 0.000 0.921 149 S HN 0.788 nan 8.310 nan 0.000 0.554 150 M N 0.905 120.355 119.600 -0.250 0.000 2.149 150 M HA -0.139 4.337 4.480 -0.006 0.000 0.261 150 M C 1.188 177.274 176.300 -0.357 0.000 1.064 150 M CA 1.732 56.812 55.300 -0.368 0.000 1.102 150 M CB -0.417 31.825 32.600 -0.596 0.000 1.369 150 M HN 0.876 nan 8.290 nan 0.000 0.408 151 Y N -0.183 120.125 120.300 0.013 0.000 2.314 151 Y HA -0.148 4.398 4.550 -0.006 0.000 0.293 151 Y C 1.707 177.613 175.900 0.011 0.000 1.129 151 Y CA 0.770 58.876 58.100 0.010 0.000 1.201 151 Y CB -0.150 38.315 38.460 0.008 0.000 0.999 151 Y HN 0.307 nan 8.280 nan 0.000 0.541 152 D N -1.044 119.426 120.400 0.117 0.000 2.407 152 D HA 0.161 4.797 4.640 -0.006 0.000 0.208 152 D C 1.969 178.296 176.300 0.044 0.000 1.083 152 D CA 0.604 54.652 54.000 0.080 0.000 0.844 152 D CB -0.002 40.844 40.800 0.077 0.000 0.967 152 D HN 0.247 nan 8.370 nan 0.000 0.506 153 A N 1.830 124.665 122.820 0.024 0.000 2.019 153 A HA -0.242 4.074 4.320 -0.006 0.000 0.219 153 A C 1.872 179.470 177.584 0.024 0.000 1.164 153 A CA 1.694 53.743 52.037 0.021 0.000 0.644 153 A CB -0.920 18.081 19.000 0.001 0.000 0.805 153 A HN 0.411 nan 8.150 nan 0.000 0.449 154 N N -0.918 117.795 118.700 0.022 0.000 2.348 154 N HA -0.180 4.557 4.740 -0.006 0.000 0.185 154 N C 1.409 176.937 175.510 0.031 0.000 1.019 154 N CA 1.702 54.767 53.050 0.025 0.000 0.880 154 N CB -0.356 38.145 38.487 0.024 0.000 0.965 154 N HN 0.293 nan 8.380 nan 0.000 0.437 155 M N 0.391 120.010 119.600 0.031 0.000 2.132 155 M HA 0.006 4.482 4.480 -0.006 0.000 0.263 155 M C 1.917 178.235 176.300 0.030 0.000 1.065 155 M CA 0.719 56.036 55.300 0.028 0.000 1.122 155 M CB -0.789 31.826 32.600 0.024 0.000 1.365 155 M HN 0.132 nan 8.290 nan 0.000 0.411 156 V N 0.480 120.415 119.914 0.035 0.000 2.295 156 V HA -0.273 3.843 4.120 -0.006 0.000 0.246 156 V C 2.477 178.600 176.094 0.048 0.000 1.049 156 V CA 1.896 64.223 62.300 0.045 0.000 1.024 156 V CB -0.941 30.919 31.823 0.061 0.000 0.648 156 V HN 0.355 nan 8.190 nan 0.000 0.447 157 K N 1.548 121.975 120.400 0.045 0.000 2.044 157 K HA -0.182 4.135 4.320 -0.006 0.000 0.210 157 K C 2.022 178.651 176.600 0.050 0.000 1.049 157 K CA 2.148 58.463 56.287 0.047 0.000 0.927 157 K CB -0.892 31.634 32.500 0.045 0.000 0.713 157 K HN 0.394 nan 8.250 nan 0.000 0.443 158 A N 0.307 123.155 122.820 0.046 0.000 1.930 158 A HA 0.034 4.350 4.320 -0.006 0.000 0.217 158 A C 2.367 179.978 177.584 0.044 0.000 1.175 158 A CA 1.909 53.975 52.037 0.049 0.000 0.627 158 A CB -0.984 18.040 19.000 0.040 0.000 0.815 158 A HN 0.451 nan 8.150 nan 0.000 0.443 159 A N -0.653 122.188 122.820 0.035 0.000 1.972 159 A HA 0.050 4.366 4.320 -0.006 0.000 0.219 159 A C 2.187 179.786 177.584 0.025 0.000 1.169 159 A CA 1.807 53.861 52.037 0.028 0.000 0.635 159 A CB -0.634 18.380 19.000 0.022 0.000 0.810 159 A HN 0.354 nan 8.150 nan 0.000 0.446 160 V N -1.494 118.436 119.914 0.028 0.000 2.331 160 V HA -0.041 4.075 4.120 -0.006 0.000 0.242 160 V C 2.057 178.149 176.094 -0.003 0.000 1.034 160 V CA 1.779 64.086 62.300 0.011 0.000 1.027 160 V CB -0.268 31.572 31.823 0.028 0.000 0.667 160 V HN 0.486 nan 8.190 nan 0.000 0.457 161 L N -0.706 120.525 121.223 0.013 0.000 2.858 161 L HA 0.586 4.923 4.340 -0.006 0.000 0.251 161 L C 0.960 177.898 176.870 0.114 0.000 1.149 161 L CA 1.134 55.976 54.840 0.002 0.000 0.955 161 L CB 0.086 42.119 42.059 -0.043 0.000 1.289 161 L HN 0.449 nan 8.230 nan 0.000 0.542 162 G N 0.469 109.329 108.800 0.101 0.000 2.512 162 G HA2 -0.383 3.574 3.960 -0.006 0.000 0.254 162 G HA3 -0.383 3.574 3.960 -0.006 0.000 0.254 162 G C 0.816 175.796 174.900 0.132 0.000 1.199 162 G CA 0.297 45.467 45.100 0.115 0.000 0.941 162 G HN 0.244 nan 8.290 nan 0.000 0.569 163 R N -0.370 120.213 120.500 0.139 0.000 2.310 163 R HA 0.154 4.491 4.340 -0.006 0.000 0.202 163 R C 0.656 177.030 176.300 0.123 0.000 0.933 163 R CA -0.005 56.157 56.100 0.103 0.000 1.054 163 R CB -0.273 30.070 30.300 0.072 0.000 0.985 163 R HN 0.478 nan 8.270 nan 0.000 0.489 164 Y N 2.621 122.980 120.300 0.099 0.000 2.650 164 Y HA 0.070 4.617 4.550 -0.006 0.000 0.342 164 Y C -1.896 174.054 175.900 0.084 0.000 1.110 164 Y CA -1.427 56.745 58.100 0.120 0.000 1.438 164 Y CB 1.089 39.709 38.460 0.266 0.000 1.181 164 Y HN 0.061 nan 8.280 nan 0.000 0.526 165 P HA 0.031 nan 4.420 nan 0.000 0.326 165 P C 0.399 177.481 177.300 -0.364 0.000 1.387 165 P CA 0.114 62.607 63.100 -1.012 0.000 1.274 165 P CB 0.902 31.983 31.700 -1.032 0.000 1.635 166 Q N 2.279 121.974 119.800 -0.175 0.000 2.079 166 Q HA -0.031 4.305 4.340 -0.006 0.000 0.200 166 Q C 0.810 176.784 176.000 -0.044 0.000 0.974 166 Q CA 1.444 57.195 55.803 -0.085 0.000 0.840 166 Q CB -0.829 27.882 28.738 -0.045 0.000 0.898 166 Q HN 0.228 nan 8.270 nan 0.000 0.430 167 S N -1.043 114.657 115.700 -0.000 0.000 2.601 167 S HA 0.265 4.731 4.470 -0.006 0.000 0.271 167 S C 1.171 175.822 174.600 0.086 0.000 1.305 167 S CA -0.350 57.874 58.200 0.040 0.000 1.022 167 S CB 1.599 64.841 63.200 0.070 0.000 0.940 167 S HN 0.086 nan 8.310 nan 0.000 0.525 168 V N 1.353 121.305 119.914 0.063 0.000 2.358 168 V HA -0.080 4.036 4.120 -0.006 0.000 0.246 168 V C 1.348 177.489 176.094 0.079 0.000 1.047 168 V CA 1.587 63.940 62.300 0.089 0.000 1.035 168 V CB -0.993 30.839 31.823 0.015 0.000 0.658 168 V HN 0.839 nan 8.190 nan 0.000 0.452 169 E N -1.389 118.803 120.200 -0.013 0.000 2.322 169 E HA 0.231 4.577 4.350 -0.006 0.000 0.257 169 E C -0.872 175.689 176.600 -0.066 0.000 1.155 169 E CA -0.594 55.693 56.400 -0.188 0.000 0.936 169 E CB 0.353 29.976 29.700 -0.127 0.000 1.130 169 E HN 0.454 nan 8.360 nan 0.000 0.465 170 Y N 1.071 121.389 120.300 0.030 0.000 2.724 170 Y HA 0.111 4.657 4.550 -0.006 0.000 0.354 170 Y C 0.443 176.377 175.900 0.056 0.000 1.270 170 Y CA -0.594 57.531 58.100 0.043 0.000 1.902 170 Y CB -0.358 38.086 38.460 -0.026 0.000 1.981 170 Y HN 0.212 nan 8.280 nan 0.000 0.428 171 M N 2.380 122.087 119.600 0.179 0.000 2.292 171 M HA 0.275 4.752 4.480 -0.006 0.000 0.342 171 M C 1.061 177.421 176.300 0.100 0.000 1.538 171 M CA 1.012 56.376 55.300 0.107 0.000 1.163 171 M CB 0.006 32.652 32.600 0.077 0.000 1.823 171 M HN 0.848 nan 8.290 nan 0.000 0.462 172 G N 3.172 112.020 108.800 0.080 0.000 2.141 172 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.242 172 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.242 172 G C 0.137 175.078 174.900 0.069 0.000 0.982 172 G CA 0.103 45.243 45.100 0.065 0.000 0.662 172 G HN 1.162 nan 8.290 nan 0.000 0.527 173 A N -0.227 122.648 122.820 0.091 0.000 2.466 173 A HA 0.551 4.867 4.320 -0.006 0.000 0.238 173 A C 0.979 178.586 177.584 0.039 0.000 1.074 173 A CA 0.532 52.611 52.037 0.071 0.000 0.774 173 A CB 0.204 19.265 19.000 0.102 0.000 1.015 173 A HN 0.359 nan 8.150 nan 0.000 0.498 174 N N 0.307 119.013 118.700 0.009 0.000 2.389 174 N HA 0.237 4.973 4.740 -0.006 0.000 0.260 174 N C -0.496 174.991 175.510 -0.039 0.000 1.191 174 N CA 0.230 53.274 53.050 -0.010 0.000 0.885 174 N CB 0.091 38.568 38.487 -0.017 0.000 1.162 174 N HN 0.745 nan 8.380 nan 0.000 0.512 175 I N -2.853 117.701 120.570 -0.028 0.000 2.892 175 I HA 0.926 5.092 4.170 -0.006 0.000 0.306 175 I C -0.901 175.228 176.117 0.020 0.000 1.078 175 I CA -1.199 60.080 61.300 -0.036 0.000 1.032 175 I CB 2.343 40.301 38.000 -0.069 0.000 1.229 175 I HN -0.218 nan 8.210 nan 0.000 0.435 176 A N 2.100 124.946 122.820 0.044 0.000 2.594 176 A HA 0.869 5.185 4.320 -0.006 0.000 0.295 176 A C -0.546 177.101 177.584 0.106 0.000 1.071 176 A CA -0.288 51.786 52.037 0.061 0.000 0.685 176 A CB 1.705 20.714 19.000 0.015 0.000 1.285 176 A HN 0.969 nan 8.150 nan 0.000 0.405 177 T N -1.262 113.331 114.554 0.064 0.000 2.907 177 T HA 0.577 4.923 4.350 -0.006 0.000 0.290 177 T C 0.988 175.548 174.700 -0.233 0.000 1.066 177 T CA -0.625 61.506 62.100 0.051 0.000 1.012 177 T CB 1.244 70.192 68.868 0.134 0.000 1.184 177 T HN 0.440 nan 8.240 nan 0.000 0.522 178 M N 0.090 119.408 119.600 -0.471 0.000 2.200 178 M HA 0.190 4.666 4.480 -0.006 0.000 0.265 178 M C 0.543 176.739 176.300 -0.174 0.000 1.066 178 M CA 1.037 56.069 55.300 -0.447 0.000 1.127 178 M CB -0.310 31.892 32.600 -0.662 0.000 1.379 178 M HN 0.443 nan 8.290 nan 0.000 0.420 179 L N 0.498 121.625 121.223 -0.159 0.000 2.466 179 L HA 0.095 4.431 4.340 -0.006 0.000 0.257 179 L C 0.072 176.936 176.870 -0.011 0.000 1.189 179 L CA -0.235 54.514 54.840 -0.152 0.000 0.813 179 L CB 0.220 42.069 42.059 -0.350 0.000 1.118 179 L HN 0.055 nan 8.230 nan 0.000 0.471 180 D N -0.074 120.338 120.400 0.020 0.000 2.525 180 D HA 0.415 5.051 4.640 -0.006 0.000 0.249 180 D C -0.445 175.951 176.300 0.159 0.000 1.072 180 D CA -0.668 53.370 54.000 0.064 0.000 1.067 180 D CB 1.474 42.278 40.800 0.006 0.000 1.282 180 D HN 0.346 nan 8.370 nan 0.000 0.587 181 I N -1.443 119.151 120.570 0.041 0.000 2.938 181 I HA 0.253 4.419 4.170 -0.006 0.000 0.285 181 I C -1.580 174.576 176.117 0.065 0.000 1.182 181 I CA -1.206 60.099 61.300 0.008 0.000 1.388 181 I CB 0.508 38.388 38.000 -0.201 0.000 1.390 181 I HN 0.178 nan 8.210 nan 0.000 0.600 182 P HA -0.122 nan 4.420 nan 0.000 0.221 182 P C 1.156 178.461 177.300 0.009 0.000 1.150 182 P CA 1.296 64.418 63.100 0.036 0.000 0.800 182 P CB 0.096 31.736 31.700 -0.099 0.000 0.787 183 Q N 0.126 119.909 119.800 -0.029 0.000 2.224 183 Q HA -0.068 4.268 4.340 -0.006 0.000 0.203 183 Q C 1.825 177.802 176.000 -0.039 0.000 0.970 183 Q CA 1.263 57.046 55.803 -0.033 0.000 0.865 183 Q CB -0.519 28.194 28.738 -0.041 0.000 0.922 183 Q HN 0.313 nan 8.270 nan 0.000 0.445 184 K N -0.144 120.233 120.400 -0.037 0.000 2.444 184 K HA 0.104 4.420 4.320 -0.006 0.000 0.193 184 K C -0.288 176.278 176.600 -0.056 0.000 1.024 184 K CA -0.155 56.098 56.287 -0.056 0.000 1.077 184 K CB 0.133 32.597 32.500 -0.061 0.000 0.833 184 K HN 0.160 nan 8.250 nan 0.000 0.517 185 L N 1.963 123.171 121.223 -0.025 0.000 2.540 185 L HA -0.090 4.246 4.340 -0.006 0.000 0.276 185 L C 1.629 178.409 176.870 -0.151 0.000 1.212 185 L CA 0.116 54.935 54.840 -0.036 0.000 0.893 185 L CB 0.491 42.575 42.059 0.041 0.000 1.138 185 L HN 0.153 nan 8.230 nan 0.000 0.491 186 E N 2.198 122.209 120.200 -0.315 0.000 2.208 186 E HA 0.021 4.367 4.350 -0.006 0.000 0.193 186 E C 0.672 176.978 176.600 -0.489 0.000 0.988 186 E CA 0.712 56.843 56.400 -0.447 0.000 0.828 186 E CB 0.359 29.677 29.700 -0.636 0.000 0.763 186 E HN 0.807 nan 8.360 nan 0.000 0.478 187 G N 0.778 109.252 108.800 -0.543 0.000 2.660 187 G HA2 0.406 4.362 3.960 -0.006 0.000 0.290 187 G HA3 0.406 4.362 3.960 -0.006 0.000 0.290 187 G C -3.083 171.844 174.900 0.046 0.000 1.432 187 G CA -1.157 43.809 45.100 -0.224 0.000 0.807 187 G HN -0.243 nan 8.290 nan 0.000 0.485 188 P HA 0.331 nan 4.420 nan 0.000 0.268 188 P C 0.955 178.363 177.300 0.181 0.000 1.204 188 P CA 1.623 64.790 63.100 0.112 0.000 0.768 188 P CB 1.135 32.877 31.700 0.071 0.000 0.842 189 G N 1.532 110.424 108.800 0.154 0.000 2.157 189 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.248 189 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.248 189 G C 0.469 175.415 174.900 0.077 0.000 0.979 189 G CA -0.243 44.918 45.100 0.102 0.000 0.650 189 G HN 0.471 nan 8.290 nan 0.000 0.529 190 Y N 0.561 120.857 120.300 -0.006 0.000 2.466 190 Y HA 0.477 5.023 4.550 -0.007 0.000 0.272 190 Y C 2.639 178.519 175.900 -0.033 0.000 1.169 190 Y CA 1.116 59.200 58.100 -0.027 0.000 1.285 190 Y CB 0.116 38.556 38.460 -0.034 0.000 1.078 190 Y HN 0.410 nan 8.280 nan 0.000 0.523 191 A N -0.173 122.700 122.820 0.087 0.000 1.933 191 A HA -0.134 4.182 4.320 -0.006 0.000 0.218 191 A C 1.963 179.482 177.584 -0.109 0.000 1.175 191 A CA 1.295 53.337 52.037 0.009 0.000 0.628 191 A CB -0.767 18.223 19.000 -0.017 0.000 0.814 191 A HN 0.478 nan 8.150 nan 0.000 0.444 192 L N -1.012 120.142 121.223 -0.116 0.000 2.551 192 L HA -0.033 4.303 4.340 -0.006 0.000 0.228 192 L C 2.378 179.175 176.870 -0.121 0.000 1.153 192 L CA 0.396 55.150 54.840 -0.144 0.000 0.851 192 L CB -0.283 41.700 42.059 -0.127 0.000 0.959 192 L HN 0.344 nan 8.230 nan 0.000 0.451 193 R N -0.523 119.919 120.500 -0.096 0.000 2.246 193 R HA 0.009 4.345 4.340 -0.006 0.000 0.199 193 R C 0.741 177.024 176.300 -0.028 0.000 0.984 193 R CA 0.153 56.209 56.100 -0.074 0.000 1.015 193 R CB -0.143 30.105 30.300 -0.086 0.000 0.930 193 R HN 0.124 nan 8.270 nan 0.000 0.475 194 N N 1.397 120.081 118.700 -0.025 0.000 3.209 194 N HA 0.169 4.905 4.740 -0.006 0.000 0.309 194 N C -1.199 174.272 175.510 -0.065 0.000 1.384 194 N CA 0.032 53.066 53.050 -0.026 0.000 1.173 194 N CB -0.020 38.464 38.487 -0.006 0.000 1.460 194 N HN 0.090 nan 8.380 nan 0.000 0.534 195 I N 1.265 121.787 120.570 -0.081 0.000 2.439 195 I HA 0.241 4.407 4.170 -0.006 0.000 0.283 195 I C 0.294 176.334 176.117 -0.128 0.000 1.023 195 I CA -0.783 60.461 61.300 -0.093 0.000 1.100 195 I CB 1.670 39.602 38.000 -0.113 0.000 1.238 195 I HN 0.087 nan 8.210 nan 0.000 0.445 196 M N 5.548 125.000 119.600 -0.246 0.000 2.250 196 M HA 0.034 4.511 4.480 -0.006 0.000 0.337 196 M C 0.785 176.956 176.300 -0.215 0.000 1.161 196 M CA 0.379 55.481 55.300 -0.330 0.000 1.088 196 M CB 1.160 33.340 32.600 -0.700 0.000 1.639 196 M HN 0.519 nan 8.290 nan 0.000 0.447 197 V N 4.054 123.896 119.914 -0.121 0.000 2.282 197 V HA -0.325 3.791 4.120 -0.006 0.000 0.249 197 V C 1.895 177.965 176.094 -0.041 0.000 1.057 197 V CA 2.191 64.457 62.300 -0.057 0.000 1.032 197 V CB -1.001 30.816 31.823 -0.010 0.000 0.645 197 V HN 0.882 nan 8.190 nan 0.000 0.447 198 N N -0.590 118.073 118.700 -0.060 0.000 2.192 198 N HA -0.187 4.549 4.740 -0.006 0.000 0.188 198 N C 1.693 177.249 175.510 0.076 0.000 1.013 198 N CA 1.460 54.510 53.050 -0.000 0.000 0.863 198 N CB -0.469 38.023 38.487 0.008 0.000 0.990 198 N HN 0.578 nan 8.380 nan 0.000 0.430 199 H N -0.055 118.980 119.070 -0.059 0.000 2.357 199 H HA 0.059 4.612 4.556 -0.006 0.000 0.301 199 H C 2.211 177.481 175.328 -0.096 0.000 1.082 199 H CA 0.544 56.529 56.048 -0.105 0.000 1.342 199 H CB -0.532 29.119 29.762 -0.185 0.000 1.389 199 H HN -0.016 nan 8.280 nan 0.000 0.511 200 V N 0.243 120.184 119.914 0.046 0.000 2.295 200 V HA -0.193 3.923 4.120 -0.006 0.000 0.246 200 V C 2.679 178.793 176.094 0.033 0.000 1.049 200 V CA 1.387 63.692 62.300 0.008 0.000 1.024 200 V CB -0.687 31.126 31.823 -0.016 0.000 0.648 200 V HN 0.197 nan 8.190 nan 0.000 0.447 201 V N 0.384 120.320 119.914 0.037 0.000 2.343 201 V HA -0.271 3.845 4.120 -0.006 0.000 0.247 201 V C 2.707 178.835 176.094 0.057 0.000 1.051 201 V CA 2.032 64.359 62.300 0.045 0.000 1.036 201 V CB -1.180 30.669 31.823 0.043 0.000 0.654 201 V HN 0.562 nan 8.190 nan 0.000 0.451 202 A N 0.010 122.871 122.820 0.068 0.000 1.902 202 A HA -0.115 4.201 4.320 -0.006 0.000 0.217 202 A C 2.412 180.045 177.584 0.081 0.000 1.181 202 A CA 2.095 54.175 52.037 0.072 0.000 0.623 202 A CB -0.756 18.291 19.000 0.079 0.000 0.818 202 A HN 0.578 nan 8.150 nan 0.000 0.443 203 A N -0.456 122.415 122.820 0.085 0.000 1.969 203 A HA -0.034 4.283 4.320 -0.006 0.000 0.218 203 A C 2.185 179.847 177.584 0.131 0.000 1.169 203 A CA 2.144 54.262 52.037 0.135 0.000 0.635 203 A CB -1.057 18.027 19.000 0.141 0.000 0.810 203 A HN 0.770 nan 8.150 nan 0.000 0.445 204 T N -2.817 111.796 114.554 0.098 0.000 3.144 204 T HA 0.417 4.763 4.350 -0.006 0.000 0.249 204 T C 0.540 175.284 174.700 0.073 0.000 1.089 204 T CA 0.279 62.433 62.100 0.091 0.000 0.989 204 T CB -0.634 68.279 68.868 0.075 0.000 0.992 204 T HN 0.598 nan 8.240 nan 0.000 0.540 205 L N 0.435 121.700 121.223 0.069 0.000 3.717 205 L HA -0.271 4.065 4.340 -0.006 0.000 0.414 205 L C 0.702 177.601 176.870 0.048 0.000 1.228 205 L CA 0.581 55.455 54.840 0.057 0.000 0.918 205 L CB -2.127 39.965 42.059 0.054 0.000 1.865 205 L HN 0.466 nan 8.230 nan 0.000 0.922 206 K N -1.732 118.696 120.400 0.047 0.000 3.274 206 K HA -0.225 4.091 4.320 -0.006 0.000 0.300 206 K C 0.545 177.166 176.600 0.036 0.000 1.230 206 K CA 1.193 57.504 56.287 0.039 0.000 0.884 206 K CB -0.950 31.571 32.500 0.035 0.000 1.242 206 K HN 0.583 nan 8.250 nan 0.000 0.467 207 N N 1.571 120.296 118.700 0.041 0.000 2.416 207 N HA 0.024 4.760 4.740 -0.006 0.000 0.265 207 N C 0.641 176.172 175.510 0.036 0.000 1.195 207 N CA 0.897 53.970 53.050 0.039 0.000 0.943 207 N CB 0.897 39.410 38.487 0.044 0.000 1.115 207 N HN 0.083 nan 8.380 nan 0.000 0.481 208 T N 4.301 118.873 114.554 0.029 0.000 2.665 208 T HA -0.153 4.194 4.350 -0.006 0.000 0.268 208 T C 1.901 176.616 174.700 0.025 0.000 1.035 208 T CA 1.224 63.337 62.100 0.022 0.000 1.151 208 T CB -0.018 68.857 68.868 0.011 0.000 0.862 208 T HN 0.475 nan 8.240 nan 0.000 0.438 209 L N 0.525 121.770 121.223 0.036 0.000 2.109 209 L HA -0.067 4.269 4.340 -0.006 0.000 0.207 209 L C 3.041 179.932 176.870 0.036 0.000 1.086 209 L CA 0.890 55.754 54.840 0.041 0.000 0.760 209 L CB -0.424 41.676 42.059 0.068 0.000 0.910 209 L HN 0.174 nan 8.230 nan 0.000 0.437 210 Q N -0.255 119.570 119.800 0.042 0.000 2.119 210 Q HA -0.123 4.214 4.340 -0.006 0.000 0.201 210 Q C 2.441 178.467 176.000 0.042 0.000 0.972 210 Q CA 1.589 57.419 55.803 0.046 0.000 0.847 210 Q CB -0.390 28.383 28.738 0.057 0.000 0.903 210 Q HN 0.517 nan 8.270 nan 0.000 0.433 211 A N 1.395 124.237 122.820 0.037 0.000 1.877 211 A HA -0.108 4.208 4.320 -0.006 0.000 0.216 211 A C 2.375 179.966 177.584 0.012 0.000 1.186 211 A CA 2.003 54.056 52.037 0.027 0.000 0.620 211 A CB -0.743 18.272 19.000 0.026 0.000 0.822 211 A HN 0.366 nan 8.150 nan 0.000 0.443 212 A N -0.263 122.562 122.820 0.008 0.000 1.940 212 A HA 0.126 4.442 4.320 -0.006 0.000 0.219 212 A C 2.474 180.053 177.584 -0.008 0.000 1.176 212 A CA 2.209 54.243 52.037 -0.005 0.000 0.631 212 A CB -0.918 18.079 19.000 -0.006 0.000 0.814 212 A HN 1.038 nan 8.150 nan 0.000 0.446 213 A N -0.633 122.191 122.820 0.006 0.000 1.872 213 A HA 0.051 4.368 4.320 -0.006 0.000 0.214 213 A C 2.104 179.690 177.584 0.004 0.000 1.187 213 A CA 1.582 53.623 52.037 0.006 0.000 0.614 213 A CB -0.651 18.361 19.000 0.021 0.000 0.826 213 A HN 0.639 nan 8.150 nan 0.000 0.442 214 L N 0.043 121.276 121.223 0.016 0.000 2.012 214 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 214 L C 2.620 179.475 176.870 -0.025 0.000 1.073 214 L CA 2.641 57.485 54.840 0.007 0.000 0.748 214 L CB -0.839 41.232 42.059 0.020 0.000 0.891 214 L HN 0.368 nan 8.230 nan 0.000 0.431 215 S N -1.772 113.910 115.700 -0.030 0.000 2.356 215 S HA -0.199 4.267 4.470 -0.006 0.000 0.223 215 S C 1.896 176.458 174.600 -0.063 0.000 1.032 215 S CA 1.901 60.071 58.200 -0.050 0.000 1.005 215 S CB -0.461 62.712 63.200 -0.045 0.000 0.867 215 S HN 0.674 nan 8.310 nan 0.000 0.449 216 T N 2.210 116.728 114.554 -0.059 0.000 2.821 216 T HA 0.046 4.393 4.350 -0.006 0.000 0.267 216 T C 1.724 176.386 174.700 -0.062 0.000 1.046 216 T CA 1.409 63.463 62.100 -0.077 0.000 1.139 216 T CB -0.352 68.476 68.868 -0.067 0.000 0.871 216 T HN 0.388 nan 8.240 nan 0.000 0.454 217 I N 0.677 121.224 120.570 -0.040 0.000 2.179 217 I HA -0.145 4.021 4.170 -0.006 0.000 0.242 217 I C 2.243 178.335 176.117 -0.042 0.000 1.088 217 I CA 1.225 62.507 61.300 -0.029 0.000 1.357 217 I CB -0.366 37.625 38.000 -0.015 0.000 1.051 217 I HN 0.188 nan 8.210 nan 0.000 0.409 218 L N -0.029 121.158 121.223 -0.061 0.000 2.017 218 L HA -0.206 4.130 4.340 -0.006 0.000 0.208 218 L C 2.683 179.502 176.870 -0.086 0.000 1.073 218 L CA 1.323 56.115 54.840 -0.081 0.000 0.745 218 L CB -0.694 41.305 42.059 -0.100 0.000 0.894 218 L HN 0.232 nan 8.230 nan 0.000 0.432 219 E N -0.099 120.044 120.200 -0.095 0.000 2.051 219 E HA -0.218 4.129 4.350 -0.006 0.000 0.192 219 E C 2.271 178.809 176.600 -0.103 0.000 0.991 219 E CA 1.133 57.462 56.400 -0.117 0.000 0.799 219 E CB -0.159 29.461 29.700 -0.135 0.000 0.748 219 E HN 0.484 nan 8.360 nan 0.000 0.449 220 Q N -0.114 119.648 119.800 -0.064 0.000 2.230 220 Q HA -0.026 4.311 4.340 -0.006 0.000 0.202 220 Q C 2.149 178.233 176.000 0.140 0.000 0.963 220 Q CA 0.905 56.714 55.803 0.011 0.000 0.866 220 Q CB -0.340 28.425 28.738 0.045 0.000 0.931 220 Q HN 0.251 nan 8.270 nan 0.000 0.452 221 T N 1.302 115.906 114.554 0.084 0.000 2.777 221 T HA -0.094 4.252 4.350 -0.006 0.000 0.266 221 T C 1.873 176.616 174.700 0.073 0.000 1.040 221 T CA 1.315 63.471 62.100 0.095 0.000 1.141 221 T CB -0.183 68.678 68.868 -0.011 0.000 0.868 221 T HN 0.390 nan 8.240 nan 0.000 0.444 222 A N 2.052 124.853 122.820 -0.032 0.000 1.940 222 A HA -0.115 4.201 4.320 -0.006 0.000 0.219 222 A C 2.262 179.766 177.584 -0.134 0.000 1.176 222 A CA 1.418 53.394 52.037 -0.101 0.000 0.631 222 A CB -0.597 18.287 19.000 -0.192 0.000 0.814 222 A HN 0.326 nan 8.150 nan 0.000 0.446 223 M N -1.574 117.930 119.600 -0.160 0.000 2.279 223 M HA -0.068 4.408 4.480 -0.006 0.000 0.264 223 M C 1.853 177.943 176.300 -0.351 0.000 1.062 223 M CA 1.148 56.247 55.300 -0.335 0.000 1.099 223 M CB -1.468 30.806 32.600 -0.542 0.000 1.394 223 M HN 0.462 nan 8.290 nan 0.000 0.426 224 F N 0.692 120.544 119.950 -0.163 0.000 2.163 224 F HA -0.132 4.392 4.527 -0.006 0.000 0.297 224 F C 2.587 178.345 175.800 -0.069 0.000 1.094 224 F CA 1.446 59.391 58.000 -0.093 0.000 1.290 224 F CB -0.602 38.370 39.000 -0.047 0.000 1.017 224 F HN 0.252 nan 8.300 nan 0.000 0.483 225 E N 0.198 120.461 120.200 0.105 0.000 2.110 225 E HA -0.230 4.116 4.350 -0.006 0.000 0.193 225 E C 2.077 178.680 176.600 0.007 0.000 0.988 225 E CA 1.193 57.623 56.400 0.050 0.000 0.804 225 E CB -0.150 29.567 29.700 0.029 0.000 0.745 225 E HN 0.366 nan 8.360 nan 0.000 0.458 226 M N -1.133 118.432 119.600 -0.058 0.000 2.460 226 M HA 0.013 4.489 4.480 -0.006 0.000 0.263 226 M C 1.526 177.789 176.300 -0.061 0.000 1.071 226 M CA 1.115 56.373 55.300 -0.070 0.000 1.096 226 M CB 0.404 32.906 32.600 -0.163 0.000 1.408 226 M HN 0.389 nan 8.290 nan 0.000 0.463 227 G N -0.106 108.650 108.800 -0.073 0.000 2.176 227 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.253 227 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.253 227 G C 0.511 175.336 174.900 -0.125 0.000 0.979 227 G CA 0.474 45.538 45.100 -0.060 0.000 0.641 227 G HN 0.389 nan 8.290 nan 0.000 0.530 228 D N 0.605 120.864 120.400 -0.235 0.000 2.144 228 D HA 0.199 4.835 4.640 -0.006 0.000 0.200 228 D C 2.259 178.346 176.300 -0.354 0.000 0.978 228 D CA 1.420 55.232 54.000 -0.313 0.000 0.833 228 D CB -0.293 40.283 40.800 -0.374 0.000 0.961 228 D HN 0.806 nan 8.370 nan 0.000 0.470 229 A N 0.704 123.165 122.820 -0.598 0.000 3.019 229 A HA 0.373 4.690 4.320 -0.006 0.000 0.262 229 A C -0.080 177.311 177.584 -0.322 0.000 1.509 229 A CA -0.187 51.450 52.037 -0.667 0.000 1.159 229 A CB -0.128 17.858 19.000 -1.689 0.000 1.042 229 A HN -0.048 nan 8.150 nan 0.000 0.641 230 V N -0.576 119.333 119.914 -0.007 0.000 2.656 230 V HA 0.745 4.861 4.120 -0.006 0.000 0.307 230 V C 1.015 177.226 176.094 0.196 0.000 1.051 230 V CA 0.340 62.703 62.300 0.106 0.000 0.893 230 V CB 0.986 32.862 31.823 0.088 0.000 0.999 230 V HN 1.256 nan 8.190 nan 0.000 0.426 231 G N 4.130 113.025 108.800 0.159 0.000 2.531 231 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.274 231 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.274 231 G C 1.153 176.076 174.900 0.038 0.000 1.159 231 G CA 0.368 45.532 45.100 0.106 0.000 0.969 231 G HN 1.683 nan 8.290 nan 0.000 0.554 232 A N -0.839 121.873 122.820 -0.181 0.000 2.024 232 A HA 0.275 4.591 4.320 -0.006 0.000 0.220 232 A C 2.063 179.334 177.584 -0.521 0.000 1.164 232 A CA 2.548 54.309 52.037 -0.460 0.000 0.643 232 A CB -0.469 18.024 19.000 -0.845 0.000 0.806 232 A HN 0.958 nan 8.150 nan 0.000 0.451 233 F N -1.091 118.928 119.950 0.116 0.000 2.721 233 F HA 0.198 4.721 4.527 -0.007 0.000 0.301 233 F C 1.885 177.790 175.800 0.176 0.000 1.096 233 F CA 0.385 58.477 58.000 0.153 0.000 1.308 233 F CB -0.011 39.112 39.000 0.206 0.000 1.086 233 F HN 0.293 nan 8.300 nan 0.000 0.587 234 E N 1.488 121.840 120.200 0.253 0.000 2.058 234 E HA -0.263 4.083 4.350 -0.006 0.000 0.194 234 E C 2.434 179.126 176.600 0.153 0.000 0.997 234 E CA 1.339 57.875 56.400 0.227 0.000 0.801 234 E CB 0.005 29.925 29.700 0.367 0.000 0.746 234 E HN 0.349 nan 8.360 nan 0.000 0.450 235 R N 0.083 120.511 120.500 -0.119 0.000 2.081 235 R HA -0.146 4.190 4.340 -0.006 0.000 0.235 235 R C 2.546 178.769 176.300 -0.128 0.000 1.131 235 R CA 1.597 57.402 56.100 -0.491 0.000 0.960 235 R CB -0.259 29.504 30.300 -0.895 0.000 0.856 235 R HN 0.284 nan 8.270 nan 0.000 0.436 236 M N 0.238 119.827 119.600 -0.019 0.000 2.080 236 M HA -0.228 4.248 4.480 -0.006 0.000 0.260 236 M C 1.629 177.952 176.300 0.038 0.000 1.068 236 M CA 1.899 57.211 55.300 0.020 0.000 1.109 236 M CB -0.638 31.993 32.600 0.052 0.000 1.342 236 M HN 0.371 nan 8.290 nan 0.000 0.405 237 H N 0.025 119.179 119.070 0.141 0.000 2.357 237 H HA -0.059 4.493 4.556 -0.006 0.000 0.301 237 H C 2.275 177.667 175.328 0.106 0.000 1.082 237 H CA 1.624 57.726 56.048 0.090 0.000 1.342 237 H CB -0.329 29.396 29.762 -0.061 0.000 1.389 237 H HN 0.424 nan 8.280 nan 0.000 0.511 238 L N 0.387 121.760 121.223 0.250 0.000 2.046 238 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 238 L C 2.628 179.598 176.870 0.166 0.000 1.077 238 L CA 0.796 55.773 54.840 0.227 0.000 0.747 238 L CB -0.385 41.816 42.059 0.237 0.000 0.896 238 L HN 0.167 nan 8.230 nan 0.000 0.432 239 L N -0.703 120.612 121.223 0.154 0.000 2.141 239 L HA -0.106 4.231 4.340 -0.006 0.000 0.209 239 L C 2.639 179.674 176.870 0.276 0.000 1.094 239 L CA 1.146 56.131 54.840 0.241 0.000 0.763 239 L CB -0.979 41.187 42.059 0.179 0.000 0.908 239 L HN 0.299 nan 8.230 nan 0.000 0.437 240 G N 0.283 109.211 108.800 0.213 0.000 2.433 240 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.216 240 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.216 240 G C 1.541 176.476 174.900 0.058 0.000 1.186 240 G CA 0.808 46.034 45.100 0.210 0.000 0.779 240 G HN 0.219 nan 8.290 nan 0.000 0.543 241 L N 1.572 122.805 121.223 0.017 0.000 1.990 241 L HA -0.024 4.312 4.340 -0.006 0.000 0.213 241 L C 3.027 179.904 176.870 0.013 0.000 1.072 241 L CA 2.533 57.376 54.840 0.005 0.000 0.755 241 L CB -0.904 41.186 42.059 0.051 0.000 0.889 241 L HN 0.255 nan 8.230 nan 0.000 0.432 242 A N -1.746 121.093 122.820 0.032 0.000 1.855 242 A HA -0.211 4.105 4.320 -0.006 0.000 0.215 242 A C 2.153 179.646 177.584 -0.151 0.000 1.191 242 A CA 1.954 53.943 52.037 -0.080 0.000 0.613 242 A CB -1.082 17.851 19.000 -0.111 0.000 0.829 242 A HN 0.574 nan 8.150 nan 0.000 0.442 243 Y N -1.024 119.282 120.300 0.011 0.000 2.365 243 Y HA -0.025 4.522 4.550 -0.005 0.000 0.293 243 Y C 2.661 178.536 175.900 -0.042 0.000 1.119 243 Y CA 1.506 59.591 58.100 -0.026 0.000 1.203 243 Y CB 0.043 38.485 38.460 -0.031 0.000 1.026 243 Y HN 0.442 nan 8.280 nan 0.000 0.549 244 Q N -0.826 119.043 119.800 0.115 0.000 2.250 244 Q HA 0.012 4.349 4.340 -0.006 0.000 0.200 244 Q C 1.950 177.949 176.000 -0.001 0.000 0.941 244 Q CA 1.201 57.029 55.803 0.042 0.000 0.872 244 Q CB 0.018 28.787 28.738 0.052 0.000 0.965 244 Q HN 0.467 nan 8.270 nan 0.000 0.480 245 G N -0.736 108.057 108.800 -0.012 0.000 2.781 245 G HA2 0.076 4.032 3.960 -0.006 0.000 0.208 245 G HA3 0.076 4.032 3.960 -0.006 0.000 0.208 245 G C 1.001 175.891 174.900 -0.017 0.000 1.099 245 G CA -0.168 44.919 45.100 -0.022 0.000 0.776 245 G HN 0.154 nan 8.290 nan 0.000 0.532 246 M N 0.817 120.400 119.600 -0.029 0.000 2.404 246 M HA 0.281 4.757 4.480 -0.006 0.000 0.271 246 M C 0.686 176.965 176.300 -0.036 0.000 1.128 246 M CA -0.377 54.904 55.300 -0.031 0.000 0.982 246 M CB -0.466 32.107 32.600 -0.044 0.000 1.445 246 M HN 0.244 nan 8.290 nan 0.000 0.495 247 N N 2.033 120.712 118.700 -0.035 0.000 2.725 247 N HA -0.150 4.587 4.740 -0.006 0.000 0.251 247 N C -0.431 175.032 175.510 -0.077 0.000 1.031 247 N CA 0.744 53.776 53.050 -0.031 0.000 0.720 247 N CB -0.668 37.831 38.487 0.020 0.000 0.930 247 N HN 0.483 nan 8.380 nan 0.000 0.543 248 A N 0.699 123.395 122.820 -0.207 0.000 2.462 248 A HA 0.376 4.692 4.320 -0.006 0.000 0.243 248 A C 1.012 178.456 177.584 -0.233 0.000 1.076 248 A CA 0.625 52.462 52.037 -0.334 0.000 0.773 248 A CB 0.210 18.686 19.000 -0.873 0.000 1.010 248 A HN 0.546 nan 8.150 nan 0.000 0.493 249 D N 0.153 120.539 120.400 -0.023 0.000 3.059 249 D HA -0.204 4.432 4.640 -0.006 0.000 0.220 249 D C 0.499 176.631 176.300 -0.279 0.000 1.169 249 D CA 1.809 55.838 54.000 0.049 0.000 0.902 249 D CB -1.426 39.456 40.800 0.137 0.000 1.116 249 D HN 0.856 nan 8.370 nan 0.000 0.417 250 N N -1.545 116.814 118.700 -0.570 0.000 2.681 250 N HA -0.254 4.482 4.740 -0.006 0.000 0.250 250 N C 0.939 176.311 175.510 -0.231 0.000 1.133 250 N CA 0.978 53.643 53.050 -0.642 0.000 0.732 250 N CB -0.917 36.830 38.487 -1.235 0.000 1.107 250 N HN 0.435 nan 8.380 nan 0.000 0.559 251 L N -0.713 120.431 121.223 -0.131 0.000 2.027 251 L HA 0.030 4.367 4.340 -0.006 0.000 0.206 251 L C 1.950 178.789 176.870 -0.051 0.000 1.074 251 L CA 1.597 56.383 54.840 -0.089 0.000 0.745 251 L CB -0.628 41.361 42.059 -0.116 0.000 0.898 251 L HN 0.151 nan 8.230 nan 0.000 0.433 252 V N -0.643 119.256 119.914 -0.025 0.000 2.295 252 V HA -0.314 3.802 4.120 -0.006 0.000 0.246 252 V C 2.337 178.433 176.094 0.004 0.000 1.049 252 V CA 2.162 64.452 62.300 -0.017 0.000 1.024 252 V CB -0.769 31.050 31.823 -0.006 0.000 0.648 252 V HN 0.508 nan 8.190 nan 0.000 0.447 253 F N 1.280 121.167 119.950 -0.105 0.000 2.091 253 F HA -0.261 4.262 4.527 -0.006 0.000 0.299 253 F C 2.261 178.007 175.800 -0.090 0.000 1.103 253 F CA 2.289 60.231 58.000 -0.096 0.000 1.228 253 F CB -0.229 38.697 39.000 -0.123 0.000 0.984 253 F HN 0.224 nan 8.300 nan 0.000 0.477 254 D N 0.184 120.664 120.400 0.133 0.000 2.178 254 D HA -0.119 4.517 4.640 -0.006 0.000 0.202 254 D C 2.398 178.682 176.300 -0.026 0.000 0.974 254 D CA 1.102 55.136 54.000 0.057 0.000 0.841 254 D CB -0.342 40.477 40.800 0.032 0.000 0.953 254 D HN 0.331 nan 8.370 nan 0.000 0.478 255 L N 0.077 121.276 121.223 -0.040 0.000 2.093 255 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 255 L C 2.440 179.269 176.870 -0.068 0.000 1.085 255 L CA 0.472 55.288 54.840 -0.040 0.000 0.755 255 L CB -0.190 41.850 42.059 -0.032 0.000 0.904 255 L HN -0.064 nan 8.230 nan 0.000 0.435 256 V N 0.006 119.848 119.914 -0.120 0.000 2.358 256 V HA -0.297 3.819 4.120 -0.006 0.000 0.246 256 V C 2.541 178.527 176.094 -0.180 0.000 1.047 256 V CA 1.788 63.993 62.300 -0.159 0.000 1.035 256 V CB -0.494 31.194 31.823 -0.225 0.000 0.658 256 V HN 0.421 nan 8.190 nan 0.000 0.452 257 K N 0.427 120.687 120.400 -0.234 0.000 2.032 257 K HA -0.198 4.118 4.320 -0.006 0.000 0.209 257 K C 2.158 178.707 176.600 -0.085 0.000 1.048 257 K CA 1.716 57.895 56.287 -0.180 0.000 0.927 257 K CB -0.374 32.038 32.500 -0.146 0.000 0.712 257 K HN 0.426 nan 8.250 nan 0.000 0.441 258 A N 0.917 123.703 122.820 -0.056 0.000 2.019 258 A HA -0.105 4.211 4.320 -0.006 0.000 0.219 258 A C 1.446 179.014 177.584 -0.026 0.000 1.164 258 A CA 1.488 53.509 52.037 -0.027 0.000 0.644 258 A CB -0.210 18.783 19.000 -0.011 0.000 0.805 258 A HN 0.424 nan 8.150 nan 0.000 0.449 259 N N -1.252 117.426 118.700 -0.037 0.000 2.171 259 N HA 0.041 4.778 4.740 -0.006 0.000 0.212 259 N C 1.546 177.038 175.510 -0.031 0.000 1.184 259 N CA 0.706 53.742 53.050 -0.023 0.000 0.888 259 N CB 0.471 38.952 38.487 -0.011 0.000 1.038 259 N HN 0.422 nan 8.380 nan 0.000 0.517 260 G N 1.641 110.410 108.800 -0.051 0.000 2.408 260 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.217 260 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.217 260 G C 1.781 176.660 174.900 -0.035 0.000 1.150 260 G CA 0.698 45.766 45.100 -0.054 0.000 0.776 260 G HN 0.099 nan 8.290 nan 0.000 0.542 261 K N 0.297 120.680 120.400 -0.028 0.000 2.076 261 K HA 0.067 4.383 4.320 -0.006 0.000 0.204 261 K C 1.692 178.285 176.600 -0.012 0.000 1.051 261 K CA 0.992 57.268 56.287 -0.019 0.000 0.949 261 K CB 0.101 32.592 32.500 -0.015 0.000 0.726 261 K HN 0.423 nan 8.250 nan 0.000 0.443 262 E N -0.645 119.550 120.200 -0.010 0.000 2.702 262 E HA 0.138 4.484 4.350 -0.006 0.000 0.225 262 E C 0.504 177.103 176.600 -0.001 0.000 0.942 262 E CA -0.246 56.152 56.400 -0.004 0.000 1.210 262 E CB 1.167 30.865 29.700 -0.003 0.000 1.143 262 E HN 0.118 nan 8.360 nan 0.000 0.544 263 G N 1.198 109.996 108.800 -0.003 0.000 2.547 263 G HA2 0.439 4.395 3.960 -0.006 0.000 0.291 263 G HA3 0.439 4.395 3.960 -0.006 0.000 0.291 263 G C 0.129 175.035 174.900 0.010 0.000 1.211 263 G CA 0.058 45.160 45.100 0.004 0.000 0.950 263 G HN 0.053 nan 8.290 nan 0.000 0.504 264 T N -3.794 110.772 114.554 0.020 0.000 2.831 264 T HA 0.401 4.747 4.350 -0.006 0.000 0.287 264 T C 1.216 175.948 174.700 0.053 0.000 1.070 264 T CA -0.160 61.958 62.100 0.030 0.000 1.010 264 T CB 1.232 70.116 68.868 0.026 0.000 1.264 264 T HN 0.228 nan 8.240 nan 0.000 0.532 265 V N 1.244 121.202 119.914 0.073 0.000 2.287 265 V HA -0.055 4.062 4.120 -0.006 0.000 0.248 265 V C 2.972 179.137 176.094 0.119 0.000 1.053 265 V CA 2.668 65.044 62.300 0.126 0.000 1.027 265 V CB -1.565 30.351 31.823 0.155 0.000 0.646 265 V HN 1.111 nan 8.190 nan 0.000 0.447 266 G N 0.137 108.982 108.800 0.075 0.000 2.469 266 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.219 266 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.219 266 G C 1.866 176.791 174.900 0.042 0.000 1.150 266 G CA 1.628 46.757 45.100 0.048 0.000 0.763 266 G HN 0.669 nan 8.290 nan 0.000 0.561 267 S N -0.022 115.703 115.700 0.042 0.000 2.387 267 S HA -0.027 4.440 4.470 -0.006 0.000 0.226 267 S C 2.293 176.919 174.600 0.044 0.000 1.026 267 S CA 1.198 59.418 58.200 0.033 0.000 0.972 267 S CB -0.371 62.844 63.200 0.024 0.000 0.814 267 S HN 0.107 nan 8.310 nan 0.000 0.477 268 V N 2.526 122.479 119.914 0.065 0.000 2.287 268 V HA -0.181 3.936 4.120 -0.006 0.000 0.248 268 V C 2.492 178.657 176.094 0.119 0.000 1.053 268 V CA 2.068 64.423 62.300 0.092 0.000 1.027 268 V CB -0.849 31.044 31.823 0.115 0.000 0.646 268 V HN 0.494 nan 8.190 nan 0.000 0.447 269 I N 0.427 121.062 120.570 0.108 0.000 2.151 269 I HA -0.306 3.860 4.170 -0.006 0.000 0.243 269 I C 2.676 178.804 176.117 0.019 0.000 1.080 269 I CA 1.761 63.072 61.300 0.019 0.000 1.339 269 I CB -0.637 37.300 38.000 -0.105 0.000 1.039 269 I HN 0.309 nan 8.210 nan 0.000 0.409 270 A N 0.297 123.127 122.820 0.018 0.000 1.902 270 A HA -0.246 4.071 4.320 -0.006 0.000 0.217 270 A C 1.934 179.530 177.584 0.019 0.000 1.181 270 A CA 2.172 54.215 52.037 0.009 0.000 0.623 270 A CB -0.607 18.400 19.000 0.011 0.000 0.818 270 A HN 0.361 nan 8.150 nan 0.000 0.443 271 D N -0.320 120.099 120.400 0.033 0.000 2.117 271 D HA -0.120 4.517 4.640 -0.006 0.000 0.198 271 D C 1.879 178.210 176.300 0.053 0.000 0.982 271 D CA 0.704 54.726 54.000 0.037 0.000 0.828 271 D CB -0.313 40.506 40.800 0.032 0.000 0.967 271 D HN 0.295 nan 8.370 nan 0.000 0.464 272 L N 0.840 122.106 121.223 0.072 0.000 2.046 272 L HA -0.121 4.216 4.340 -0.006 0.000 0.208 272 L C 2.095 179.048 176.870 0.138 0.000 1.077 272 L CA 1.211 56.114 54.840 0.105 0.000 0.747 272 L CB -0.599 41.537 42.059 0.129 0.000 0.896 272 L HN -0.066 nan 8.230 nan 0.000 0.432 273 V N 0.532 120.501 119.914 0.091 0.000 2.295 273 V HA -0.284 3.832 4.120 -0.006 0.000 0.246 273 V C 2.553 178.636 176.094 -0.018 0.000 1.049 273 V CA 1.886 64.201 62.300 0.025 0.000 1.024 273 V CB -0.508 31.251 31.823 -0.106 0.000 0.648 273 V HN 0.465 nan 8.190 nan 0.000 0.447 274 E N -0.123 120.078 120.200 0.000 0.000 2.058 274 E HA -0.307 4.040 4.350 -0.006 0.000 0.194 274 E C 2.410 179.043 176.600 0.055 0.000 0.997 274 E CA 1.589 57.999 56.400 0.016 0.000 0.801 274 E CB -0.240 29.474 29.700 0.023 0.000 0.746 274 E HN 0.314 nan 8.360 nan 0.000 0.450 275 R N 1.186 121.741 120.500 0.092 0.000 2.081 275 R HA -0.107 4.229 4.340 -0.006 0.000 0.235 275 R C 1.991 178.421 176.300 0.217 0.000 1.131 275 R CA 1.783 57.969 56.100 0.143 0.000 0.960 275 R CB -0.800 29.581 30.300 0.135 0.000 0.856 275 R HN 0.158 nan 8.270 nan 0.000 0.436 276 A N 1.681 124.646 122.820 0.242 0.000 1.933 276 A HA -0.087 4.229 4.320 -0.006 0.000 0.218 276 A C 2.009 179.606 177.584 0.023 0.000 1.175 276 A CA 1.609 53.738 52.037 0.152 0.000 0.628 276 A CB -0.749 18.397 19.000 0.244 0.000 0.814 276 A HN 0.431 nan 8.150 nan 0.000 0.444 277 L N -0.222 121.012 121.223 0.019 0.000 2.027 277 L HA -0.119 4.217 4.340 -0.006 0.000 0.206 277 L C 1.995 178.884 176.870 0.031 0.000 1.074 277 L CA 2.773 57.620 54.840 0.012 0.000 0.745 277 L CB -1.916 40.155 42.059 0.019 0.000 0.898 277 L HN 0.627 nan 8.230 nan 0.000 0.433 278 E N 0.505 120.735 120.200 0.049 0.000 2.070 278 E HA -0.291 4.055 4.350 -0.006 0.000 0.197 278 E C 1.400 178.034 176.600 0.057 0.000 1.004 278 E CA 2.032 58.465 56.400 0.055 0.000 0.805 278 E CB -0.057 29.684 29.700 0.068 0.000 0.744 278 E HN 0.545 nan 8.360 nan 0.000 0.451 279 D N -1.106 119.337 120.400 0.071 0.000 2.363 279 D HA 0.067 4.704 4.640 -0.006 0.000 0.226 279 D C 1.068 177.367 176.300 -0.002 0.000 1.020 279 D CA 1.020 55.057 54.000 0.062 0.000 0.892 279 D CB 0.421 41.302 40.800 0.135 0.000 0.900 279 D HN 0.460 nan 8.370 nan 0.000 0.531 280 G N 0.034 108.823 108.800 -0.020 0.000 2.143 280 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.249 280 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.249 280 G C 1.265 176.118 174.900 -0.077 0.000 0.981 280 G CA 0.459 45.539 45.100 -0.033 0.000 0.665 280 G HN 0.316 nan 8.290 nan 0.000 0.528 281 V N 0.716 120.541 119.914 -0.147 0.000 2.453 281 V HA 0.155 4.272 4.120 -0.006 0.000 0.247 281 V C 1.687 177.710 176.094 -0.119 0.000 1.048 281 V CA 2.124 64.301 62.300 -0.205 0.000 1.049 281 V CB -0.402 31.124 31.823 -0.495 0.000 0.672 281 V HN 0.800 nan 8.190 nan 0.000 0.457 282 I N -1.190 119.316 120.570 -0.108 0.000 2.957 282 I HA 0.709 4.876 4.170 -0.006 0.000 0.310 282 I C -0.737 175.369 176.117 -0.017 0.000 1.063 282 I CA -0.980 60.251 61.300 -0.115 0.000 1.033 282 I CB 2.307 40.152 38.000 -0.258 0.000 1.230 282 I HN 0.138 nan 8.210 nan 0.000 0.447 283 K N 2.254 122.670 120.400 0.027 0.000 2.536 283 K HA 0.578 4.894 4.320 -0.006 0.000 0.269 283 K C -1.644 174.951 176.600 -0.007 0.000 0.965 283 K CA -0.950 55.362 56.287 0.043 0.000 0.860 283 K CB 2.128 34.617 32.500 -0.019 0.000 1.423 283 K HN 0.444 nan 8.250 nan 0.000 0.438 284 V N 2.140 121.970 119.914 -0.140 0.000 2.529 284 V HA -0.037 4.079 4.120 -0.006 0.000 0.292 284 V C 1.366 177.324 176.094 -0.227 0.000 1.028 284 V CA 0.435 62.505 62.300 -0.383 0.000 1.074 284 V CB 0.703 32.298 31.823 -0.380 0.000 0.958 284 V HN 1.040 nan 8.190 nan 0.000 0.481 285 E N 4.140 124.203 120.200 -0.229 0.000 2.201 285 E HA 0.151 4.498 4.350 -0.006 0.000 0.193 285 E C 0.723 177.252 176.600 -0.119 0.000 0.957 285 E CA 0.251 56.568 56.400 -0.138 0.000 0.858 285 E CB 0.495 30.127 29.700 -0.113 0.000 0.816 285 E HN 0.658 nan 8.360 nan 0.000 0.475 286 K N 0.148 120.463 120.400 -0.142 0.000 2.578 286 K HA 0.195 4.512 4.320 -0.006 0.000 0.269 286 K C -1.817 174.719 176.600 -0.106 0.000 0.941 286 K CA -0.543 55.687 56.287 -0.095 0.000 0.847 286 K CB 1.889 34.355 32.500 -0.057 0.000 1.397 286 K HN -0.090 nan 8.250 nan 0.000 0.422 287 E N 3.715 123.874 120.200 -0.068 0.000 2.165 287 E HA 0.327 4.674 4.350 -0.006 0.000 0.266 287 E C -0.478 176.125 176.600 0.004 0.000 0.889 287 E CA -0.590 55.779 56.400 -0.051 0.000 0.756 287 E CB 1.758 31.422 29.700 -0.060 0.000 1.131 287 E HN 0.360 nan 8.360 nan 0.000 0.411 288 L N 0.902 122.162 121.223 0.063 0.000 2.751 288 L HA 0.371 4.707 4.340 -0.006 0.000 0.241 288 L C 0.496 177.408 176.870 0.070 0.000 1.146 288 L CA -0.777 54.108 54.840 0.076 0.000 0.879 288 L CB 0.817 42.948 42.059 0.120 0.000 1.687 288 L HN 0.427 nan 8.230 nan 0.000 0.527 289 T N 0.709 115.296 114.554 0.055 0.000 2.751 289 T HA 0.028 4.374 4.350 -0.006 0.000 0.290 289 T C -0.413 174.335 174.700 0.081 0.000 0.919 289 T CA -0.083 62.045 62.100 0.047 0.000 1.136 289 T CB -0.292 68.590 68.868 0.023 0.000 0.875 289 T HN 0.558 nan 8.240 nan 0.000 0.532 290 D N 1.597 122.039 120.400 0.069 0.000 2.708 290 D HA -0.210 4.426 4.640 -0.006 0.000 0.236 290 D C -0.546 175.845 176.300 0.152 0.000 1.146 290 D CA 1.134 55.181 54.000 0.078 0.000 0.662 290 D CB -1.292 39.546 40.800 0.064 0.000 1.059 290 D HN 0.756 nan 8.370 nan 0.000 0.428 291 Y N -0.383 119.911 120.300 -0.011 0.000 2.348 291 Y HA 0.307 4.854 4.550 -0.006 0.000 0.321 291 Y C -0.963 174.910 175.900 -0.044 0.000 1.163 291 Y CA -0.910 57.188 58.100 -0.003 0.000 1.070 291 Y CB 1.214 39.680 38.460 0.010 0.000 1.250 291 Y HN -0.262 nan 8.280 nan 0.000 0.425 292 K N 5.271 125.376 120.400 -0.492 0.000 2.213 292 K HA 0.601 4.918 4.320 -0.006 0.000 0.270 292 K C -1.191 175.060 176.600 -0.582 0.000 1.002 292 K CA -0.943 55.058 56.287 -0.477 0.000 0.868 292 K CB 1.914 34.071 32.500 -0.571 0.000 1.093 292 K HN 0.373 nan 8.250 nan 0.000 0.454 293 V N 4.552 124.276 119.914 -0.317 0.000 2.385 293 V HA 0.164 4.280 4.120 -0.006 0.000 0.269 293 V C -0.507 175.386 176.094 -0.335 0.000 1.043 293 V CA -0.725 61.478 62.300 -0.161 0.000 0.906 293 V CB -0.383 31.441 31.823 0.001 0.000 0.995 293 V HN 0.543 nan 8.190 nan 0.000 0.467 294 Y N 2.785 122.980 120.300 -0.176 0.000 2.307 294 Y HA 0.665 5.212 4.550 -0.005 0.000 0.324 294 Y C 0.969 176.733 175.900 -0.227 0.000 1.238 294 Y CA 0.290 58.256 58.100 -0.223 0.000 1.280 294 Y CB 1.440 39.713 38.460 -0.312 0.000 1.248 294 Y HN 0.733 nan 8.280 nan 0.000 0.508 295 G N -0.201 108.552 108.800 -0.078 0.000 2.714 295 G HA2 0.575 4.532 3.960 -0.006 0.000 0.292 295 G HA3 0.575 4.532 3.960 -0.006 0.000 0.292 295 G C -1.406 173.409 174.900 -0.142 0.000 1.308 295 G CA -0.780 44.250 45.100 -0.117 0.000 0.964 295 G HN 0.538 nan 8.290 nan 0.000 0.484 296 T N -1.525 112.953 114.554 -0.126 0.000 2.923 296 T HA 0.415 4.761 4.350 -0.006 0.000 0.311 296 T C -0.725 173.945 174.700 -0.049 0.000 1.183 296 T CA -0.408 61.633 62.100 -0.098 0.000 1.020 296 T CB 1.688 70.487 68.868 -0.114 0.000 1.165 296 T HN 0.369 nan 8.240 nan 0.000 0.482 297 D N 1.717 122.096 120.400 -0.035 0.000 2.339 297 D HA 0.191 4.828 4.640 -0.006 0.000 0.217 297 D C -0.175 176.123 176.300 -0.003 0.000 1.050 297 D CA -0.060 53.929 54.000 -0.019 0.000 0.856 297 D CB 0.458 41.248 40.800 -0.018 0.000 0.922 297 D HN 0.330 nan 8.370 nan 0.000 0.518 298 D N 0.479 120.883 120.400 0.006 0.000 2.517 298 D HA 0.135 4.771 4.640 -0.006 0.000 0.263 298 D C 0.945 177.291 176.300 0.076 0.000 1.233 298 D CA -0.275 53.738 54.000 0.023 0.000 0.849 298 D CB 0.354 41.153 40.800 -0.002 0.000 1.261 298 D HN -0.000 nan 8.370 nan 0.000 0.516 299 L N 1.238 122.526 121.223 0.109 0.000 2.079 299 L HA -0.149 4.188 4.340 -0.006 0.000 0.210 299 L C 2.439 179.428 176.870 0.198 0.000 1.081 299 L CA 1.536 56.510 54.840 0.223 0.000 0.752 299 L CB -0.161 42.053 42.059 0.258 0.000 0.896 299 L HN 0.352 nan 8.230 nan 0.000 0.433 300 A N -0.697 122.188 122.820 0.109 0.000 1.933 300 A HA -0.267 4.049 4.320 -0.006 0.000 0.218 300 A C 2.207 179.783 177.584 -0.013 0.000 1.175 300 A CA 2.002 54.061 52.037 0.037 0.000 0.628 300 A CB -0.407 18.594 19.000 0.002 0.000 0.814 300 A HN 0.367 nan 8.150 nan 0.000 0.444 301 M N -1.118 118.480 119.600 -0.002 0.000 2.236 301 M HA -0.009 4.468 4.480 -0.006 0.000 0.266 301 M C 1.885 178.145 176.300 -0.067 0.000 1.070 301 M CA 1.210 56.474 55.300 -0.059 0.000 1.137 301 M CB -0.514 32.028 32.600 -0.097 0.000 1.378 301 M HN 0.703 nan 8.290 nan 0.000 0.426 302 W N 0.658 121.861 121.300 -0.161 0.000 2.338 302 W HA -0.295 4.363 4.660 -0.004 0.000 0.304 302 W C 1.687 178.151 176.519 -0.092 0.000 1.212 302 W CA 1.889 59.150 57.345 -0.141 0.000 1.264 302 W CB -0.763 28.638 29.460 -0.099 0.000 1.142 302 W HN 0.420 nan 8.180 nan 0.000 0.512 303 N N 1.009 119.489 118.700 -0.366 0.000 2.166 303 N HA -0.171 4.566 4.740 -0.006 0.000 0.186 303 N C 1.984 177.222 175.510 -0.454 0.000 1.019 303 N CA 2.744 55.440 53.050 -0.589 0.000 0.856 303 N CB -0.664 37.502 38.487 -0.534 0.000 0.993 303 N HN 0.125 nan 8.380 nan 0.000 0.426 304 A N -0.894 121.789 122.820 -0.229 0.000 1.897 304 A HA -0.063 4.253 4.320 -0.006 0.000 0.215 304 A C 1.883 179.386 177.584 -0.135 0.000 1.181 304 A CA 0.896 52.877 52.037 -0.093 0.000 0.620 304 A CB -0.976 18.007 19.000 -0.028 0.000 0.821 304 A HN 0.419 nan 8.150 nan 0.000 0.443 305 Y N 0.129 120.179 120.300 -0.417 0.000 2.145 305 Y HA -0.143 4.404 4.550 -0.006 0.000 0.286 305 Y C 2.978 178.660 175.900 -0.364 0.000 1.145 305 Y CA 0.761 58.650 58.100 -0.352 0.000 1.148 305 Y CB -0.862 37.444 38.460 -0.257 0.000 0.981 305 Y HN 0.325 nan 8.280 nan 0.000 0.507 306 A N -0.107 122.410 122.820 -0.506 0.000 1.917 306 A HA -0.202 4.115 4.320 -0.006 0.000 0.219 306 A C 2.465 179.923 177.584 -0.210 0.000 1.182 306 A CA 2.120 53.862 52.037 -0.491 0.000 0.633 306 A CB -1.287 17.125 19.000 -0.979 0.000 0.819 306 A HN 0.424 nan 8.150 nan 0.000 0.448 307 A N -0.370 122.306 122.820 -0.241 0.000 1.930 307 A HA 0.196 4.513 4.320 -0.006 0.000 0.217 307 A C 2.466 179.979 177.584 -0.118 0.000 1.175 307 A CA 1.934 53.890 52.037 -0.135 0.000 0.627 307 A CB -0.887 18.128 19.000 0.025 0.000 0.815 307 A HN 1.062 nan 8.150 nan 0.000 0.443 308 A N -0.446 122.317 122.820 -0.095 0.000 1.930 308 A HA 0.159 4.475 4.320 -0.006 0.000 0.217 308 A C 2.367 179.873 177.584 -0.129 0.000 1.175 308 A CA 1.804 53.793 52.037 -0.079 0.000 0.627 308 A CB -1.261 17.697 19.000 -0.071 0.000 0.815 308 A HN 0.669 nan 8.150 nan 0.000 0.443 309 G N -0.035 108.689 108.800 -0.128 0.000 2.421 309 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.216 309 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.216 309 G C 1.494 176.128 174.900 -0.444 0.000 1.171 309 G CA 1.154 46.204 45.100 -0.083 0.000 0.775 309 G HN 0.507 nan 8.290 nan 0.000 0.543 310 L N 0.206 120.889 121.223 -0.900 0.000 2.013 310 L HA -0.074 4.263 4.340 -0.006 0.000 0.212 310 L C 2.700 179.277 176.870 -0.489 0.000 1.073 310 L CA 2.645 56.798 54.840 -1.146 0.000 0.753 310 L CB -0.426 41.166 42.059 -0.779 0.000 0.890 310 L HN 0.286 nan 8.230 nan 0.000 0.432 311 M N -0.254 119.179 119.600 -0.278 0.000 2.080 311 M HA -0.130 4.346 4.480 -0.006 0.000 0.260 311 M C 2.204 178.425 176.300 -0.131 0.000 1.068 311 M CA 2.230 57.438 55.300 -0.154 0.000 1.109 311 M CB -0.794 31.750 32.600 -0.093 0.000 1.342 311 M HN 0.321 nan 8.290 nan 0.000 0.405 312 A N -0.298 122.443 122.820 -0.133 0.000 1.902 312 A HA 0.047 4.363 4.320 -0.006 0.000 0.217 312 A C 2.389 179.927 177.584 -0.077 0.000 1.181 312 A CA 2.089 54.071 52.037 -0.092 0.000 0.623 312 A CB -1.490 17.466 19.000 -0.072 0.000 0.818 312 A HN 0.674 nan 8.150 nan 0.000 0.443 313 A N -0.974 121.788 122.820 -0.097 0.000 1.940 313 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 313 A C 2.297 179.862 177.584 -0.030 0.000 1.176 313 A CA 2.374 54.392 52.037 -0.032 0.000 0.631 313 A CB -1.273 17.733 19.000 0.010 0.000 0.814 313 A HN 0.437 nan 8.150 nan 0.000 0.446 314 T N -0.094 114.419 114.554 -0.068 0.000 2.746 314 T HA -0.139 4.207 4.350 -0.006 0.000 0.267 314 T C 1.947 176.636 174.700 -0.018 0.000 1.039 314 T CA 1.805 63.887 62.100 -0.029 0.000 1.142 314 T CB -0.293 68.553 68.868 -0.036 0.000 0.866 314 T HN 0.464 nan 8.240 nan 0.000 0.444 315 M N 0.388 119.966 119.600 -0.036 0.000 2.117 315 M HA -0.078 4.399 4.480 -0.006 0.000 0.262 315 M C 2.430 178.712 176.300 -0.030 0.000 1.065 315 M CA 1.226 56.505 55.300 -0.034 0.000 1.114 315 M CB -0.454 32.114 32.600 -0.054 0.000 1.361 315 M HN 0.091 nan 8.290 nan 0.000 0.408 316 V N 0.565 120.461 119.914 -0.030 0.000 2.307 316 V HA -0.246 3.870 4.120 -0.006 0.000 0.245 316 V C 2.063 178.155 176.094 -0.003 0.000 1.045 316 V CA 2.067 64.355 62.300 -0.019 0.000 1.024 316 V CB -0.826 30.989 31.823 -0.013 0.000 0.651 316 V HN 0.489 nan 8.190 nan 0.000 0.449 317 N N -0.018 118.688 118.700 0.010 0.000 2.109 317 N HA -0.152 4.584 4.740 -0.006 0.000 0.188 317 N C 1.867 177.388 175.510 0.019 0.000 1.034 317 N CA 1.485 54.548 53.050 0.021 0.000 0.846 317 N CB -0.175 38.335 38.487 0.039 0.000 1.010 317 N HN 0.339 nan 8.380 nan 0.000 0.425 318 Q N -0.469 119.342 119.800 0.019 0.000 2.230 318 Q HA 0.198 4.534 4.340 -0.006 0.000 0.202 318 Q C 1.933 177.940 176.000 0.013 0.000 0.963 318 Q CA 1.252 57.067 55.803 0.021 0.000 0.866 318 Q CB -0.791 27.964 28.738 0.029 0.000 0.931 318 Q HN 0.475 nan 8.270 nan 0.000 0.452 319 G N 0.173 108.975 108.800 0.003 0.000 2.418 319 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.217 319 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.217 319 G C 1.450 176.348 174.900 -0.002 0.000 1.158 319 G CA 0.912 46.010 45.100 -0.004 0.000 0.771 319 G HN 0.457 nan 8.290 nan 0.000 0.545 320 A N 1.092 123.911 122.820 -0.001 0.000 1.898 320 A HA 0.345 4.661 4.320 -0.006 0.000 0.216 320 A C 2.748 180.335 177.584 0.004 0.000 1.181 320 A CA 2.072 54.108 52.037 -0.000 0.000 0.620 320 A CB -0.680 18.320 19.000 0.000 0.000 0.819 320 A HN 0.786 nan 8.150 nan 0.000 0.442 321 A N -1.357 121.468 122.820 0.009 0.000 2.119 321 A HA 0.037 4.353 4.320 -0.006 0.000 0.217 321 A C 1.142 178.733 177.584 0.012 0.000 1.153 321 A CA 0.656 52.701 52.037 0.012 0.000 0.692 321 A CB -0.296 18.715 19.000 0.018 0.000 0.799 321 A HN 0.376 nan 8.150 nan 0.000 0.458 322 R N -1.640 118.866 120.500 0.011 0.000 3.266 322 R HA -0.218 4.118 4.340 -0.006 0.000 0.245 322 R C -0.088 176.222 176.300 0.017 0.000 0.941 322 R CA 0.965 57.072 56.100 0.012 0.000 0.638 322 R CB -2.748 27.558 30.300 0.009 0.000 1.019 322 R HN 1.141 nan 8.270 nan 0.000 0.462 323 A N -1.199 121.634 122.820 0.022 0.000 2.466 323 A HA 0.699 5.015 4.320 -0.006 0.000 0.284 323 A C 0.741 178.345 177.584 0.034 0.000 1.049 323 A CA 0.071 52.123 52.037 0.026 0.000 0.760 323 A CB 1.503 20.517 19.000 0.024 0.000 1.274 323 A HN 0.219 nan 8.150 nan 0.000 0.412 324 A N 1.840 124.685 122.820 0.041 0.000 2.066 324 A HA -0.093 4.224 4.320 -0.006 0.000 0.218 324 A C 1.933 179.550 177.584 0.055 0.000 1.157 324 A CA 1.627 53.697 52.037 0.054 0.000 0.670 324 A CB -0.489 18.553 19.000 0.070 0.000 0.804 324 A HN 1.040 nan 8.150 nan 0.000 0.453 325 Q N -0.652 119.171 119.800 0.039 0.000 2.152 325 Q HA -0.146 4.190 4.340 -0.006 0.000 0.206 325 Q C 1.736 177.764 176.000 0.047 0.000 0.985 325 Q CA 1.764 57.577 55.803 0.016 0.000 0.863 325 Q CB -0.943 27.798 28.738 0.005 0.000 0.904 325 Q HN 0.417 nan 8.270 nan 0.000 0.422 326 G N 1.001 109.838 108.800 0.063 0.000 2.679 326 G HA2 -0.104 3.853 3.960 -0.006 0.000 0.212 326 G HA3 -0.104 3.853 3.960 -0.006 0.000 0.212 326 G C 1.351 176.275 174.900 0.041 0.000 1.137 326 G CA 0.394 45.529 45.100 0.058 0.000 0.787 326 G HN 0.267 nan 8.290 nan 0.000 0.534 327 V N 2.019 121.960 119.914 0.046 0.000 2.370 327 V HA -0.276 3.840 4.120 -0.006 0.000 0.252 327 V C 3.158 179.291 176.094 0.066 0.000 1.068 327 V CA 3.113 65.459 62.300 0.078 0.000 1.061 327 V CB -0.461 31.443 31.823 0.135 0.000 0.656 327 V HN 0.587 nan 8.190 nan 0.000 0.455 328 S N -1.470 114.157 115.700 -0.120 0.000 2.382 328 S HA -0.217 4.250 4.470 -0.006 0.000 0.228 328 S C 2.155 176.714 174.600 -0.068 0.000 1.027 328 S CA 1.944 59.991 58.200 -0.256 0.000 0.991 328 S CB -0.701 62.013 63.200 -0.809 0.000 0.823 328 S HN 0.605 nan 8.310 nan 0.000 0.469 329 S N 1.266 116.960 115.700 -0.011 0.000 2.355 329 S HA -0.083 4.383 4.470 -0.006 0.000 0.222 329 S C 1.993 176.688 174.600 0.160 0.000 1.031 329 S CA 1.736 60.002 58.200 0.110 0.000 0.993 329 S CB -1.169 62.109 63.200 0.131 0.000 0.859 329 S HN 0.742 nan 8.310 nan 0.000 0.453 330 T N 3.015 117.642 114.554 0.121 0.000 2.684 330 T HA -0.073 4.273 4.350 -0.006 0.000 0.267 330 T C 1.737 176.501 174.700 0.106 0.000 1.036 330 T CA 1.544 63.721 62.100 0.129 0.000 1.148 330 T CB -0.537 68.380 68.868 0.081 0.000 0.863 330 T HN 0.306 nan 8.240 nan 0.000 0.436 331 L N 0.121 121.384 121.223 0.068 0.000 2.127 331 L HA -0.064 4.273 4.340 -0.006 0.000 0.211 331 L C 2.416 179.295 176.870 0.015 0.000 1.089 331 L CA 0.956 55.828 54.840 0.054 0.000 0.757 331 L CB -0.456 41.663 42.059 0.098 0.000 0.899 331 L HN 0.257 nan 8.230 nan 0.000 0.434 332 L N -1.618 119.550 121.223 -0.092 0.000 2.022 332 L HA -0.203 4.133 4.340 -0.006 0.000 0.204 332 L C 2.361 179.011 176.870 -0.367 0.000 1.076 332 L CA 1.393 56.037 54.840 -0.327 0.000 0.749 332 L CB -0.226 41.456 42.059 -0.627 0.000 0.903 332 L HN 0.110 nan 8.230 nan 0.000 0.439 333 Y N -2.226 118.129 120.300 0.092 0.000 2.457 333 Y HA -0.233 4.312 4.550 -0.007 0.000 0.292 333 Y C 2.236 178.205 175.900 0.116 0.000 1.125 333 Y CA 1.050 59.203 58.100 0.088 0.000 1.254 333 Y CB -0.375 38.119 38.460 0.057 0.000 1.012 333 Y HN 0.239 nan 8.280 nan 0.000 0.555 334 Y N 1.508 121.870 120.300 0.104 0.000 2.114 334 Y HA -0.344 4.202 4.550 -0.006 0.000 0.282 334 Y C 2.066 177.997 175.900 0.050 0.000 1.165 334 Y CA 1.942 60.083 58.100 0.068 0.000 1.148 334 Y CB -0.433 38.044 38.460 0.028 0.000 0.972 334 Y HN 0.077 nan 8.280 nan 0.000 0.504 335 N N 0.251 119.064 118.700 0.188 0.000 2.142 335 N HA -0.209 4.528 4.740 -0.006 0.000 0.186 335 N C 1.720 177.242 175.510 0.019 0.000 1.023 335 N CA 1.470 54.564 53.050 0.073 0.000 0.852 335 N CB -0.675 37.858 38.487 0.076 0.000 0.998 335 N HN 0.608 nan 8.380 nan 0.000 0.424 336 D N 1.379 121.812 120.400 0.054 0.000 2.104 336 D HA -0.131 4.505 4.640 -0.006 0.000 0.194 336 D C 2.121 178.556 176.300 0.224 0.000 0.994 336 D CA 0.763 54.850 54.000 0.145 0.000 0.830 336 D CB 0.100 41.004 40.800 0.173 0.000 0.959 336 D HN 0.169 nan 8.370 nan 0.000 0.452 337 L N 0.659 121.986 121.223 0.173 0.000 2.046 337 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 337 L C 2.849 179.759 176.870 0.067 0.000 1.077 337 L CA 0.559 55.488 54.840 0.148 0.000 0.747 337 L CB -0.290 41.817 42.059 0.081 0.000 0.896 337 L HN 0.113 nan 8.230 nan 0.000 0.432 338 I N -0.272 120.245 120.570 -0.089 0.000 2.394 338 I HA -0.269 3.897 4.170 -0.006 0.000 0.251 338 I C 2.332 178.455 176.117 0.009 0.000 1.136 338 I CA 1.262 62.502 61.300 -0.100 0.000 1.425 338 I CB 0.067 37.901 38.000 -0.277 0.000 1.079 338 I HN 0.310 nan 8.210 nan 0.000 0.425 339 E N 0.124 120.308 120.200 -0.027 0.000 2.077 339 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 339 E C 1.955 178.432 176.600 -0.205 0.000 0.989 339 E CA 1.423 57.739 56.400 -0.140 0.000 0.800 339 E CB -0.162 29.355 29.700 -0.305 0.000 0.746 339 E HN 0.506 nan 8.360 nan 0.000 0.452 340 F N 0.664 120.671 119.950 0.094 0.000 2.558 340 F HA -0.037 4.485 4.527 -0.008 0.000 0.298 340 F C 2.326 178.248 175.800 0.203 0.000 1.119 340 F CA 0.437 58.517 58.000 0.134 0.000 1.451 340 F CB 0.227 39.279 39.000 0.087 0.000 1.091 340 F HN -0.051 nan 8.300 nan 0.000 0.563 341 E N 0.381 120.728 120.200 0.244 0.000 2.208 341 E HA -0.137 4.209 4.350 -0.006 0.000 0.193 341 E C 1.900 178.547 176.600 0.078 0.000 0.988 341 E CA 1.909 58.398 56.400 0.147 0.000 0.828 341 E CB -0.142 29.587 29.700 0.047 0.000 0.763 341 E HN 0.371 nan 8.360 nan 0.000 0.478 342 T N -5.973 108.628 114.554 0.079 0.000 2.980 342 T HA 0.328 4.674 4.350 -0.006 0.000 0.252 342 T C 1.564 176.333 174.700 0.113 0.000 0.962 342 T CA 0.369 62.486 62.100 0.029 0.000 0.932 342 T CB 0.369 69.124 68.868 -0.189 0.000 1.188 342 T HN 0.251 nan 8.240 nan 0.000 0.500 343 G N 1.652 110.516 108.800 0.106 0.000 2.159 343 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.256 343 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.256 343 G C -0.122 174.756 174.900 -0.035 0.000 0.977 343 G CA 0.430 45.567 45.100 0.062 0.000 0.652 343 G HN 0.657 nan 8.290 nan 0.000 0.531 344 L N 1.262 122.435 121.223 -0.082 0.000 2.334 344 L HA 0.592 4.929 4.340 -0.006 0.000 0.270 344 L C -1.690 175.232 176.870 0.086 0.000 1.018 344 L CA -2.530 52.247 54.840 -0.104 0.000 0.811 344 L CB 1.860 43.624 42.059 -0.491 0.000 1.271 344 L HN -0.087 nan 8.230 nan 0.000 0.443 345 P HA 0.128 nan 4.420 nan 0.000 0.278 345 P C -0.753 176.718 177.300 0.285 0.000 1.238 345 P CA -0.404 62.844 63.100 0.246 0.000 0.794 345 P CB 1.255 33.179 31.700 0.374 0.000 0.955 346 S N 1.226 116.994 115.700 0.114 0.000 2.640 346 S HA 0.210 4.676 4.470 -0.006 0.000 0.262 346 S C 0.516 175.016 174.600 -0.168 0.000 1.232 346 S CA -0.794 57.415 58.200 0.015 0.000 0.988 346 S CB -0.340 62.861 63.200 0.001 0.000 1.034 346 S HN 0.286 nan 8.310 nan 0.000 0.569 347 V N 1.961 121.738 119.914 -0.228 0.000 2.599 347 V HA 0.103 4.219 4.120 -0.006 0.000 0.300 347 V C 0.767 176.538 176.094 -0.538 0.000 1.034 347 V CA 1.001 63.029 62.300 -0.454 0.000 1.115 347 V CB -0.414 31.210 31.823 -0.331 0.000 0.934 347 V HN 1.073 nan 8.190 nan 0.000 0.485 348 D N 3.788 123.629 120.400 -0.931 0.000 2.837 348 D HA -0.279 4.357 4.640 -0.006 0.000 0.230 348 D C 0.194 176.267 176.300 -0.377 0.000 1.152 348 D CA 0.913 54.460 54.000 -0.756 0.000 0.736 348 D CB -1.294 39.239 40.800 -0.445 0.000 1.084 348 D HN 0.687 nan 8.370 nan 0.000 0.429 349 F N -2.362 117.512 119.950 -0.125 0.000 3.048 349 F HA -0.226 4.297 4.527 -0.005 0.000 0.269 349 F C 1.819 177.601 175.800 -0.030 0.000 0.960 349 F CA 1.167 59.138 58.000 -0.049 0.000 0.909 349 F CB -1.517 37.470 39.000 -0.021 0.000 0.837 349 F HN 0.394 nan 8.300 nan 0.000 0.768 350 G N -1.032 107.799 108.800 0.052 0.000 2.259 350 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.217 350 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.217 350 G C 1.044 175.960 174.900 0.028 0.000 1.001 350 G CA 0.149 45.274 45.100 0.043 0.000 0.627 350 G HN 0.440 nan 8.290 nan 0.000 0.501 351 K N 0.394 120.812 120.400 0.029 0.000 2.228 351 K HA 0.267 4.584 4.320 -0.006 0.000 0.202 351 K C 2.400 179.032 176.600 0.054 0.000 1.051 351 K CA 1.183 57.504 56.287 0.056 0.000 0.960 351 K CB 0.070 32.623 32.500 0.088 0.000 0.743 351 K HN 0.326 nan 8.250 nan 0.000 0.458 352 V N 1.705 121.627 119.914 0.014 0.000 2.358 352 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 352 V C 2.298 178.409 176.094 0.029 0.000 1.047 352 V CA 1.760 64.079 62.300 0.031 0.000 1.035 352 V CB -0.325 31.502 31.823 0.006 0.000 0.658 352 V HN 0.378 nan 8.190 nan 0.000 0.452 353 E N 0.265 120.468 120.200 0.006 0.000 2.077 353 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 353 E C 2.251 178.842 176.600 -0.015 0.000 0.989 353 E CA 1.390 57.778 56.400 -0.019 0.000 0.800 353 E CB -0.394 29.290 29.700 -0.026 0.000 0.746 353 E HN 0.582 nan 8.360 nan 0.000 0.452 354 G N -0.282 108.520 108.800 0.004 0.000 2.404 354 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.215 354 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.215 354 G C 1.614 176.527 174.900 0.021 0.000 1.174 354 G CA 1.190 46.287 45.100 -0.004 0.000 0.780 354 G HN 0.255 nan 8.290 nan 0.000 0.537 355 T N 1.840 116.437 114.554 0.072 0.000 2.665 355 T HA -0.113 4.234 4.350 -0.006 0.000 0.268 355 T C 2.773 177.571 174.700 0.163 0.000 1.035 355 T CA 1.752 63.938 62.100 0.143 0.000 1.151 355 T CB -0.408 68.547 68.868 0.147 0.000 0.862 355 T HN 0.376 nan 8.240 nan 0.000 0.438 356 A N 0.731 123.626 122.820 0.124 0.000 1.969 356 A HA -0.011 4.305 4.320 -0.006 0.000 0.218 356 A C 2.582 180.217 177.584 0.084 0.000 1.169 356 A CA 1.134 53.259 52.037 0.147 0.000 0.635 356 A CB -0.905 18.125 19.000 0.049 0.000 0.810 356 A HN 0.362 nan 8.150 nan 0.000 0.445 357 V N -0.159 119.776 119.914 0.035 0.000 2.255 357 V HA -0.213 3.904 4.120 -0.006 0.000 0.247 357 V C 2.807 178.969 176.094 0.112 0.000 1.051 357 V CA 2.201 64.512 62.300 0.018 0.000 1.018 357 V CB -1.358 30.453 31.823 -0.019 0.000 0.641 357 V HN 0.596 nan 8.190 nan 0.000 0.445 358 G N -1.659 107.248 108.800 0.179 0.000 2.421 358 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 358 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 358 G C 1.629 176.822 174.900 0.489 0.000 1.143 358 G CA 0.738 46.058 45.100 0.367 0.000 0.784 358 G HN 0.523 nan 8.290 nan 0.000 0.541 359 F N 1.752 121.789 119.950 0.146 0.000 2.134 359 F HA -0.099 4.424 4.527 -0.007 0.000 0.299 359 F C 2.849 178.671 175.800 0.037 0.000 1.097 359 F CA 1.340 59.319 58.000 -0.035 0.000 1.264 359 F CB 0.135 39.007 39.000 -0.214 0.000 1.001 359 F HN 0.159 nan 8.300 nan 0.000 0.479 360 S N 0.949 116.625 115.700 -0.040 0.000 2.353 360 S HA -0.255 4.211 4.470 -0.006 0.000 0.222 360 S C 1.660 176.361 174.600 0.168 0.000 1.035 360 S CA 1.694 59.868 58.200 -0.044 0.000 1.025 360 S CB -0.898 62.264 63.200 -0.062 0.000 0.902 360 S HN 0.579 nan 8.310 nan 0.000 0.440 361 F N 1.666 121.609 119.950 -0.012 0.000 2.095 361 F HA -0.057 4.466 4.527 -0.005 0.000 0.298 361 F C 1.468 177.223 175.800 -0.075 0.000 1.104 361 F CA 1.204 59.146 58.000 -0.097 0.000 1.232 361 F CB -0.628 38.218 39.000 -0.257 0.000 0.987 361 F HN 0.166 nan 8.300 nan 0.000 0.475 362 F N 0.238 120.152 119.950 -0.060 0.000 2.816 362 F HA 0.042 4.565 4.527 -0.007 0.000 0.302 362 F C 1.755 177.641 175.800 0.144 0.000 1.178 362 F CA 0.576 58.549 58.000 -0.045 0.000 1.421 362 F CB -0.350 38.767 39.000 0.194 0.000 1.114 362 F HN 0.131 nan 8.300 nan 0.000 0.573 363 S N -2.808 112.993 115.700 0.168 0.000 2.819 363 S HA 0.167 4.633 4.470 -0.006 0.000 0.249 363 S C 0.051 174.502 174.600 -0.249 0.000 1.030 363 S CA -0.268 57.947 58.200 0.024 0.000 1.052 363 S CB -0.401 62.706 63.200 -0.154 0.000 1.017 363 S HN 0.384 nan 8.310 nan 0.000 0.576 364 H N 1.552 120.611 119.070 -0.018 0.000 2.904 364 H HA 0.476 5.028 4.556 -0.006 0.000 0.242 364 H C 0.173 175.506 175.328 0.008 0.000 1.193 364 H CA 0.112 56.159 56.048 -0.002 0.000 0.946 364 H CB 0.736 30.497 29.762 -0.003 0.000 2.135 364 H HN 0.474 nan 8.280 nan 0.000 0.652 365 S N -0.303 115.425 115.700 0.047 0.000 2.794 365 S HA 0.304 4.771 4.470 -0.006 0.000 0.299 365 S C 0.736 175.348 174.600 0.020 0.000 1.179 365 S CA -0.918 57.312 58.200 0.051 0.000 0.838 365 S CB 0.724 63.910 63.200 -0.023 0.000 1.206 365 S HN 0.268 nan 8.310 nan 0.000 0.523 366 I N -1.495 119.080 120.570 0.009 0.000 3.680 366 I HA 0.272 4.438 4.170 -0.006 0.000 0.306 366 I C 0.474 176.398 176.117 -0.322 0.000 1.260 366 I CA 0.324 61.525 61.300 -0.166 0.000 1.201 366 I CB -0.690 37.162 38.000 -0.246 0.000 1.009 366 I HN 0.562 nan 8.210 nan 0.000 0.467 367 Y N 1.367 121.602 120.300 -0.109 0.000 2.539 367 Y HA 0.405 4.951 4.550 -0.006 0.000 0.284 367 Y C 2.408 178.433 175.900 0.210 0.000 1.134 367 Y CA 0.823 58.913 58.100 -0.016 0.000 1.251 367 Y CB -0.296 37.951 38.460 -0.355 0.000 1.260 367 Y HN 0.137 nan 8.280 nan 0.000 0.528 368 G N -0.734 108.284 108.800 0.363 0.000 2.568 368 G HA2 0.441 4.397 3.960 -0.006 0.000 0.212 368 G HA3 0.441 4.397 3.960 -0.006 0.000 0.212 368 G C 0.289 175.289 174.900 0.166 0.000 1.821 368 G CA 0.386 45.768 45.100 0.471 0.000 0.904 368 G HN 0.620 nan 8.290 nan 0.000 0.566 369 G N -2.971 105.925 108.800 0.161 0.000 2.612 369 G HA2 0.427 4.383 3.960 -0.006 0.000 0.686 369 G HA3 0.427 4.383 3.960 -0.006 0.000 0.686 369 G C 0.802 175.669 174.900 -0.056 0.000 1.274 369 G CA 0.555 45.684 45.100 0.049 0.000 0.849 369 G HN 2.212 nan 8.290 nan 0.000 0.595 370 G N -1.372 107.400 108.800 -0.047 0.000 2.218 370 G HA2 0.517 4.473 3.960 -0.006 0.000 0.216 370 G HA3 0.517 4.473 3.960 -0.006 0.000 0.216 370 G C 1.695 176.665 174.900 0.116 0.000 0.994 370 G CA 0.920 45.935 45.100 -0.140 0.000 0.637 370 G HN 3.286 nan 8.290 nan 0.000 0.505 371 G N -0.196 108.713 108.800 0.181 0.000 2.829 371 G HA2 0.158 4.114 3.960 -0.006 0.000 0.628 371 G HA3 0.158 4.114 3.960 -0.006 0.000 0.628 371 G C -0.838 174.289 174.900 0.379 0.000 1.412 371 G CA 0.267 45.495 45.100 0.213 0.000 0.864 371 G HN 0.677 nan 8.290 nan 0.000 0.544 372 P HA -0.096 nan 4.420 nan 0.000 0.216 372 P C 2.017 179.550 177.300 0.389 0.000 1.153 372 P CA 2.495 65.871 63.100 0.460 0.000 0.858 372 P CB -0.236 31.637 31.700 0.288 0.000 0.789 373 G N -0.023 108.909 108.800 0.221 0.000 2.509 373 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.218 373 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.218 373 G C 1.202 176.121 174.900 0.031 0.000 1.124 373 G CA 0.673 45.841 45.100 0.114 0.000 0.776 373 G HN 0.390 nan 8.290 nan 0.000 0.547 374 I N -3.067 117.495 120.570 -0.013 0.000 3.578 374 I HA 0.419 4.585 4.170 -0.006 0.000 0.295 374 I C 0.456 176.404 176.117 -0.281 0.000 1.280 374 I CA -1.253 59.926 61.300 -0.201 0.000 1.347 374 I CB -0.418 37.395 38.000 -0.312 0.000 1.051 374 I HN -0.127 nan 8.210 nan 0.000 0.460 375 F N 2.741 122.607 119.950 -0.139 0.000 2.368 375 F HA 0.490 5.013 4.527 -0.006 0.000 0.308 375 F C 0.619 176.320 175.800 -0.165 0.000 1.198 375 F CA -0.174 57.686 58.000 -0.233 0.000 1.130 375 F CB 0.304 39.056 39.000 -0.414 0.000 1.300 375 F HN 0.331 nan 8.300 nan 0.000 0.537 376 N N -2.333 116.411 118.700 0.074 0.000 3.545 376 N HA 0.279 5.015 4.740 -0.006 0.000 0.227 376 N C -0.078 175.449 175.510 0.029 0.000 1.380 376 N CA -0.429 52.626 53.050 0.009 0.000 0.892 376 N CB 0.566 39.042 38.487 -0.019 0.000 1.441 376 N HN 0.550 nan 8.380 nan 0.000 0.497 377 G N -0.626 108.169 108.800 -0.009 0.000 2.559 377 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.216 377 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.216 377 G C 0.833 175.795 174.900 0.104 0.000 1.126 377 G CA 0.880 45.979 45.100 -0.002 0.000 0.778 377 G HN 0.692 nan 8.290 nan 0.000 0.543 378 N N -0.582 118.194 118.700 0.126 0.000 2.373 378 N HA -0.041 4.696 4.740 -0.006 0.000 0.181 378 N C 0.637 176.177 175.510 0.050 0.000 1.082 378 N CA -0.339 52.814 53.050 0.172 0.000 0.885 378 N CB -0.162 38.393 38.487 0.113 0.000 0.977 378 N HN 0.239 nan 8.380 nan 0.000 0.462 379 H N 0.698 119.754 119.070 -0.022 0.000 2.928 379 H HA -0.047 4.505 4.556 -0.006 0.000 0.338 379 H C 1.364 176.663 175.328 -0.048 0.000 1.047 379 H CA 0.153 56.176 56.048 -0.041 0.000 1.435 379 H CB 0.737 30.508 29.762 0.015 0.000 1.428 379 H HN 0.115 nan 8.280 nan 0.000 0.590 380 I N 5.394 125.944 120.570 -0.032 0.000 2.335 380 I HA -0.254 3.913 4.170 -0.006 0.000 0.251 380 I C 1.973 178.228 176.117 0.230 0.000 1.129 380 I CA 1.144 62.456 61.300 0.019 0.000 1.402 380 I CB -0.233 37.725 38.000 -0.071 0.000 1.069 380 I HN 0.481 nan 8.210 nan 0.000 0.424 381 V N -0.026 120.148 119.914 0.433 0.000 2.719 381 V HA -0.096 4.021 4.120 -0.006 0.000 0.252 381 V C 1.687 177.978 176.094 0.328 0.000 1.065 381 V CA 1.836 64.358 62.300 0.370 0.000 1.086 381 V CB -1.066 30.940 31.823 0.306 0.000 0.700 381 V HN 0.676 nan 8.190 nan 0.000 0.467 382 T N -1.735 112.920 114.554 0.168 0.000 3.296 382 T HA 0.178 4.524 4.350 -0.006 0.000 0.285 382 T C 1.204 175.881 174.700 -0.038 0.000 1.014 382 T CA -0.332 61.776 62.100 0.013 0.000 0.920 382 T CB -0.111 68.633 68.868 -0.208 0.000 1.143 382 T HN 0.610 nan 8.240 nan 0.000 0.522 383 R N -0.166 120.213 120.500 -0.202 0.000 2.300 383 R HA 0.218 4.555 4.340 -0.006 0.000 0.199 383 R C 1.375 177.547 176.300 -0.213 0.000 0.920 383 R CA -0.003 56.000 56.100 -0.162 0.000 1.046 383 R CB -0.529 29.718 30.300 -0.088 0.000 0.984 383 R HN 0.399 nan 8.270 nan 0.000 0.493 384 H N 0.760 119.888 119.070 0.098 0.000 2.343 384 H HA 0.043 4.596 4.556 -0.006 0.000 0.303 384 H C 0.671 176.050 175.328 0.085 0.000 1.068 384 H CA 1.019 57.122 56.048 0.092 0.000 1.359 384 H CB -0.139 29.671 29.762 0.081 0.000 1.402 384 H HN 0.152 nan 8.280 nan 0.000 0.515 385 S N 1.580 117.390 115.700 0.184 0.000 2.564 385 S HA 0.041 4.507 4.470 -0.006 0.000 0.278 385 S C 0.515 175.200 174.600 0.141 0.000 1.333 385 S CA -0.610 57.688 58.200 0.163 0.000 1.048 385 S CB 0.479 63.773 63.200 0.156 0.000 0.900 385 S HN 0.094 nan 8.310 nan 0.000 0.505 386 K N 3.545 124.079 120.400 0.223 0.000 2.518 386 K HA 0.300 4.617 4.320 -0.006 0.000 0.244 386 K C 1.034 177.692 176.600 0.095 0.000 1.232 386 K CA 0.420 56.813 56.287 0.177 0.000 1.189 386 K CB -0.249 32.409 32.500 0.264 0.000 1.737 386 K HN 1.005 nan 8.250 nan 0.000 0.333 387 G N 0.343 109.106 108.800 -0.063 0.000 2.201 387 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.212 387 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.212 387 G C 0.480 175.161 174.900 -0.365 0.000 0.994 387 G CA -0.508 44.428 45.100 -0.273 0.000 0.644 387 G HN 0.419 nan 8.290 nan 0.000 0.508 388 F N 0.937 120.857 119.950 -0.049 0.000 2.695 388 F HA 0.598 5.122 4.527 -0.005 0.000 0.303 388 F C 2.247 178.000 175.800 -0.078 0.000 1.091 388 F CA 1.014 58.968 58.000 -0.077 0.000 1.300 388 F CB 0.572 39.506 39.000 -0.109 0.000 1.071 388 F HN 0.335 nan 8.300 nan 0.000 0.578 389 A N -0.133 122.724 122.820 0.062 0.000 1.988 389 A HA 0.150 4.467 4.320 -0.006 0.000 0.201 389 A C 2.006 179.557 177.584 -0.055 0.000 1.410 389 A CA 0.228 52.270 52.037 0.008 0.000 0.832 389 A CB -0.351 18.655 19.000 0.010 0.000 0.981 389 A HN 0.086 nan 8.150 nan 0.000 0.492 390 I N 0.861 121.377 120.570 -0.089 0.000 2.264 390 I HA -0.147 4.020 4.170 -0.006 0.000 0.248 390 I C -0.742 175.328 176.117 -0.078 0.000 1.111 390 I CA 1.632 62.864 61.300 -0.112 0.000 1.382 390 I CB -1.986 35.947 38.000 -0.111 0.000 1.060 390 I HN 0.163 nan 8.210 nan 0.000 0.418 391 P HA -0.063 nan 4.420 nan 0.000 0.218 391 P C 1.985 179.264 177.300 -0.035 0.000 1.149 391 P CA 1.210 64.279 63.100 -0.053 0.000 0.817 391 P CB -0.099 31.564 31.700 -0.063 0.000 0.785 392 C N -1.388 117.892 119.300 -0.033 0.000 2.425 392 C HA -0.068 4.389 4.460 -0.006 0.000 0.277 392 C C 2.715 177.711 174.990 0.010 0.000 1.280 392 C CA 0.610 59.617 59.018 -0.017 0.000 1.744 392 C CB -1.562 26.166 27.740 -0.020 0.000 1.989 392 C HN 0.118 nan 8.230 nan 0.000 0.491 393 V N 1.748 121.665 119.914 0.006 0.000 2.343 393 V HA -0.201 3.915 4.120 -0.006 0.000 0.247 393 V C 2.767 178.881 176.094 0.034 0.000 1.051 393 V CA 2.162 64.485 62.300 0.039 0.000 1.036 393 V CB -1.399 30.399 31.823 -0.042 0.000 0.654 393 V HN 0.587 nan 8.190 nan 0.000 0.451 394 A N 0.313 123.135 122.820 0.004 0.000 1.883 394 A HA -0.146 4.170 4.320 -0.006 0.000 0.217 394 A C 2.459 180.053 177.584 0.017 0.000 1.186 394 A CA 2.279 54.321 52.037 0.008 0.000 0.624 394 A CB -0.878 18.118 19.000 -0.008 0.000 0.822 394 A HN 0.580 nan 8.150 nan 0.000 0.444 395 A N -0.183 122.643 122.820 0.010 0.000 1.877 395 A HA 0.137 4.453 4.320 -0.006 0.000 0.216 395 A C 2.534 180.130 177.584 0.020 0.000 1.186 395 A CA 2.254 54.297 52.037 0.010 0.000 0.620 395 A CB -1.102 17.896 19.000 -0.003 0.000 0.822 395 A HN 1.110 nan 8.150 nan 0.000 0.443 396 A N -0.936 121.903 122.820 0.032 0.000 1.883 396 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 396 A C 2.194 179.807 177.584 0.049 0.000 1.186 396 A CA 2.079 54.142 52.037 0.044 0.000 0.624 396 A CB -0.494 18.547 19.000 0.067 0.000 0.822 396 A HN 0.427 nan 8.150 nan 0.000 0.444 397 M N -0.522 119.112 119.600 0.057 0.000 2.175 397 M HA -0.090 4.387 4.480 -0.006 0.000 0.264 397 M C 2.500 178.826 176.300 0.043 0.000 1.063 397 M CA 1.455 56.789 55.300 0.057 0.000 1.119 397 M CB -1.467 31.172 32.600 0.064 0.000 1.377 397 M HN 0.504 nan 8.290 nan 0.000 0.415 398 A N 0.076 122.917 122.820 0.036 0.000 1.940 398 A HA -0.129 4.188 4.320 -0.006 0.000 0.219 398 A C 2.170 179.770 177.584 0.027 0.000 1.176 398 A CA 1.278 53.334 52.037 0.031 0.000 0.631 398 A CB -0.885 18.132 19.000 0.028 0.000 0.814 398 A HN 0.490 nan 8.150 nan 0.000 0.446 399 L N 0.007 121.244 121.223 0.023 0.000 2.552 399 L HA 0.001 4.337 4.340 -0.006 0.000 0.227 399 L C 0.702 177.584 176.870 0.021 0.000 1.146 399 L CA -0.006 54.845 54.840 0.018 0.000 0.858 399 L CB -0.199 41.868 42.059 0.012 0.000 0.969 399 L HN 0.376 nan 8.230 nan 0.000 0.451 400 D N 0.488 120.905 120.400 0.027 0.000 2.383 400 D HA 0.088 4.725 4.640 -0.006 0.000 0.252 400 D C 0.674 176.987 176.300 0.022 0.000 1.166 400 D CA 0.253 54.270 54.000 0.027 0.000 0.879 400 D CB 1.984 42.806 40.800 0.035 0.000 1.164 400 D HN 0.120 nan 8.370 nan 0.000 0.462 401 A N 2.658 125.488 122.820 0.017 0.000 2.195 401 A HA 0.359 4.675 4.320 -0.006 0.000 0.210 401 A C 1.205 178.795 177.584 0.010 0.000 1.165 401 A CA 0.674 52.719 52.037 0.013 0.000 0.806 401 A CB 0.356 19.362 19.000 0.010 0.000 0.847 401 A HN 0.746 nan 8.150 nan 0.000 0.482 402 G N -0.862 107.944 108.800 0.010 0.000 2.519 402 G HA2 0.039 3.995 3.960 -0.006 0.000 0.229 402 G HA3 0.039 3.995 3.960 -0.006 0.000 0.229 402 G C 0.369 175.269 174.900 -0.000 0.000 1.333 402 G CA 0.550 45.652 45.100 0.005 0.000 0.939 402 G HN 0.798 nan 8.290 nan 0.000 0.501 403 T N -2.950 111.607 114.554 0.006 0.000 3.069 403 T HA 0.323 4.670 4.350 -0.006 0.000 0.252 403 T C 0.569 175.269 174.700 -0.001 0.000 1.053 403 T CA 0.181 62.283 62.100 0.003 0.000 0.964 403 T CB 0.549 69.424 68.868 0.011 0.000 1.005 403 T HN 0.199 nan 8.240 nan 0.000 0.532 404 Q N 0.720 120.520 119.800 0.001 0.000 2.256 404 Q HA 0.445 4.781 4.340 -0.006 0.000 0.257 404 Q C 0.803 176.771 176.000 -0.053 0.000 0.936 404 Q CA -0.623 55.184 55.803 0.006 0.000 0.903 404 Q CB 1.848 30.614 28.738 0.045 0.000 1.263 404 Q HN 0.185 nan 8.270 nan 0.000 0.440 405 M N 0.767 120.300 119.600 -0.113 0.000 2.156 405 M HA 0.022 4.498 4.480 -0.006 0.000 0.264 405 M C 0.473 176.478 176.300 -0.491 0.000 1.067 405 M CA 1.256 56.355 55.300 -0.335 0.000 1.131 405 M CB -0.230 32.087 32.600 -0.472 0.000 1.368 405 M HN 0.437 nan 8.290 nan 0.000 0.416 406 F N 1.704 121.656 119.950 0.002 0.000 2.509 406 F HA 0.174 4.697 4.527 -0.006 0.000 0.344 406 F C 1.088 176.891 175.800 0.006 0.000 1.197 406 F CA -0.788 57.211 58.000 -0.001 0.000 1.294 406 F CB -0.272 38.721 39.000 -0.013 0.000 1.643 406 F HN 0.009 nan 8.300 nan 0.000 0.596 407 S N 0.554 116.301 115.700 0.077 0.000 2.713 407 S HA 0.440 4.907 4.470 -0.006 0.000 0.277 407 S C -1.937 172.709 174.600 0.076 0.000 1.168 407 S CA -1.371 56.868 58.200 0.064 0.000 0.994 407 S CB 1.504 64.717 63.200 0.022 0.000 1.054 407 S HN 0.086 nan 8.310 nan 0.000 0.555 408 P HA -0.006 nan 4.420 nan 0.000 0.218 408 P C 0.851 178.194 177.300 0.071 0.000 1.149 408 P CA 1.069 64.214 63.100 0.076 0.000 0.817 408 P CB -0.058 31.683 31.700 0.068 0.000 0.785 409 E N -0.221 120.009 120.200 0.050 0.000 2.153 409 E HA -0.120 4.226 4.350 -0.006 0.000 0.194 409 E C 2.076 178.700 176.600 0.041 0.000 0.988 409 E CA 1.531 57.954 56.400 0.039 0.000 0.811 409 E CB -1.068 28.645 29.700 0.022 0.000 0.746 409 E HN 0.190 nan 8.360 nan 0.000 0.466 410 A N 0.231 123.077 122.820 0.044 0.000 1.930 410 A HA -0.077 4.239 4.320 -0.006 0.000 0.215 410 A C 2.306 179.948 177.584 0.097 0.000 1.176 410 A CA 1.740 53.808 52.037 0.052 0.000 0.632 410 A CB -0.561 18.452 19.000 0.022 0.000 0.819 410 A HN 0.372 nan 8.150 nan 0.000 0.445 411 T N -5.201 109.424 114.554 0.118 0.000 3.014 411 T HA 0.197 4.544 4.350 -0.006 0.000 0.250 411 T C 0.963 175.764 174.700 0.168 0.000 1.060 411 T CA 1.041 63.223 62.100 0.136 0.000 1.040 411 T CB 0.239 69.174 68.868 0.111 0.000 0.971 411 T HN 0.137 nan 8.240 nan 0.000 0.497 412 S N 0.138 115.924 115.700 0.143 0.000 3.031 412 S HA 0.424 4.890 4.470 -0.006 0.000 0.253 412 S C 1.713 176.351 174.600 0.062 0.000 0.996 412 S CA -0.202 58.091 58.200 0.155 0.000 1.098 412 S CB 0.518 63.880 63.200 0.270 0.000 1.042 412 S HN 0.593 nan 8.310 nan 0.000 0.593 413 G N 1.903 110.736 108.800 0.055 0.000 2.402 413 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.216 413 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.216 413 G C 1.318 176.238 174.900 0.033 0.000 1.162 413 G CA 0.734 45.859 45.100 0.042 0.000 0.777 413 G HN 0.452 nan 8.290 nan 0.000 0.539 414 L N 0.808 122.045 121.223 0.023 0.000 2.056 414 L HA 0.056 4.392 4.340 -0.006 0.000 0.207 414 L C 2.543 179.442 176.870 0.047 0.000 1.078 414 L CA 1.167 56.022 54.840 0.026 0.000 0.749 414 L CB -0.378 41.690 42.059 0.015 0.000 0.901 414 L HN 0.077 nan 8.230 nan 0.000 0.433 415 I N 0.063 120.620 120.570 -0.023 0.000 2.163 415 I HA -0.322 3.845 4.170 -0.006 0.000 0.243 415 I C 2.504 178.686 176.117 0.110 0.000 1.085 415 I CA 1.520 62.799 61.300 -0.035 0.000 1.347 415 I CB -1.299 36.426 38.000 -0.459 0.000 1.044 415 I HN 0.435 nan 8.210 nan 0.000 0.408 416 K N 1.025 121.462 120.400 0.061 0.000 2.020 416 K HA -0.275 4.041 4.320 -0.006 0.000 0.212 416 K C 2.152 178.815 176.600 0.105 0.000 1.050 416 K CA 2.200 58.540 56.287 0.089 0.000 0.929 416 K CB -0.200 32.339 32.500 0.065 0.000 0.714 416 K HN 0.296 nan 8.250 nan 0.000 0.443 417 E N -0.264 119.984 120.200 0.080 0.000 2.085 417 E HA -0.175 4.172 4.350 -0.006 0.000 0.194 417 E C 1.806 178.442 176.600 0.061 0.000 0.994 417 E CA 1.505 57.941 56.400 0.059 0.000 0.801 417 E CB 0.189 29.912 29.700 0.038 0.000 0.743 417 E HN 0.204 nan 8.360 nan 0.000 0.453 418 V N -0.252 119.718 119.914 0.094 0.000 2.374 418 V HA -0.118 3.999 4.120 -0.006 0.000 0.241 418 V C 1.831 177.934 176.094 0.016 0.000 1.034 418 V CA 1.284 63.599 62.300 0.025 0.000 1.037 418 V CB -0.447 31.370 31.823 -0.011 0.000 0.682 418 V HN 0.250 nan 8.190 nan 0.000 0.463 419 F N 1.363 121.354 119.950 0.067 0.000 2.325 419 F HA -0.103 4.420 4.527 -0.006 0.000 0.299 419 F C 2.731 178.638 175.800 0.179 0.000 1.090 419 F CA 1.332 59.443 58.000 0.185 0.000 1.392 419 F CB -0.690 38.396 39.000 0.143 0.000 1.053 419 F HN 0.251 nan 8.300 nan 0.000 0.521 420 S N -0.610 115.237 115.700 0.245 0.000 2.447 420 S HA -0.177 4.289 4.470 -0.006 0.000 0.233 420 S C 1.837 176.482 174.600 0.076 0.000 1.006 420 S CA 0.616 58.911 58.200 0.157 0.000 0.957 420 S CB -0.390 62.877 63.200 0.113 0.000 0.773 420 S HN 0.314 nan 8.310 nan 0.000 0.507 421 Q N 1.127 120.943 119.800 0.027 0.000 2.181 421 Q HA 0.070 4.407 4.340 -0.006 0.000 0.205 421 Q C 0.597 176.532 176.000 -0.109 0.000 0.980 421 Q CA 0.685 56.465 55.803 -0.040 0.000 0.862 421 Q CB -0.855 27.842 28.738 -0.070 0.000 0.905 421 Q HN 0.538 nan 8.270 nan 0.000 0.429 422 V N 3.312 123.116 119.914 -0.184 0.000 2.405 422 V HA -0.015 4.101 4.120 -0.006 0.000 0.264 422 V C 0.939 176.849 176.094 -0.307 0.000 1.048 422 V CA -0.237 61.814 62.300 -0.415 0.000 0.966 422 V CB 0.951 32.182 31.823 -0.987 0.000 1.015 422 V HN 0.113 nan 8.190 nan 0.000 0.477 423 D N 3.971 124.220 120.400 -0.252 0.000 2.133 423 D HA -0.218 4.419 4.640 -0.006 0.000 0.192 423 D C 1.829 178.048 176.300 -0.135 0.000 1.001 423 D CA 1.827 55.745 54.000 -0.136 0.000 0.844 423 D CB 0.147 40.839 40.800 -0.180 0.000 0.944 423 D HN 0.780 nan 8.370 nan 0.000 0.447 424 E N -0.246 119.720 120.200 -0.389 0.000 2.274 424 E HA -0.076 4.270 4.350 -0.006 0.000 0.194 424 E C 1.848 178.550 176.600 0.170 0.000 0.996 424 E CA 0.406 56.695 56.400 -0.185 0.000 0.840 424 E CB -0.268 29.278 29.700 -0.256 0.000 0.772 424 E HN 0.297 nan 8.360 nan 0.000 0.491 425 F N 0.434 120.388 119.950 0.007 0.000 2.234 425 F HA 0.132 4.655 4.527 -0.006 0.000 0.296 425 F C 2.257 178.101 175.800 0.073 0.000 1.089 425 F CA 0.649 58.682 58.000 0.054 0.000 1.343 425 F CB -0.625 38.432 39.000 0.096 0.000 1.040 425 F HN -0.026 nan 8.300 nan 0.000 0.498 426 R N 0.541 121.189 120.500 0.247 0.000 2.093 426 R HA -0.016 4.321 4.340 -0.006 0.000 0.224 426 R C -0.047 176.347 176.300 0.157 0.000 1.101 426 R CA 1.057 57.263 56.100 0.176 0.000 0.979 426 R CB 0.051 30.427 30.300 0.127 0.000 0.877 426 R HN 0.215 nan 8.270 nan 0.000 0.441 427 E N 0.386 120.706 120.200 0.199 0.000 3.786 427 E HA 0.141 4.487 4.350 -0.006 0.000 0.215 427 E C -2.155 174.587 176.600 0.236 0.000 1.188 427 E CA -1.578 54.929 56.400 0.178 0.000 1.248 427 E CB 1.745 31.531 29.700 0.143 0.000 1.260 427 E HN 0.285 nan 8.360 nan 0.000 0.426 428 P HA -0.158 nan 4.420 nan 0.000 0.221 428 P C 1.436 178.807 177.300 0.118 0.000 1.150 428 P CA 0.494 63.711 63.100 0.194 0.000 0.800 428 P CB 0.486 32.272 31.700 0.144 0.000 0.787 429 L N 0.783 122.042 121.223 0.061 0.000 2.046 429 L HA -0.119 4.217 4.340 -0.006 0.000 0.208 429 L C 2.704 179.555 176.870 -0.032 0.000 1.077 429 L CA 2.005 56.854 54.840 0.016 0.000 0.747 429 L CB -1.144 40.921 42.059 0.010 0.000 0.896 429 L HN -0.160 nan 8.230 nan 0.000 0.432 430 K N -1.391 118.953 120.400 -0.093 0.000 1.991 430 K HA -0.250 4.066 4.320 -0.006 0.000 0.212 430 K C 2.154 178.563 176.600 -0.318 0.000 1.049 430 K CA 2.295 58.422 56.287 -0.266 0.000 0.932 430 K CB -0.581 31.643 32.500 -0.461 0.000 0.717 430 K HN 0.384 nan 8.250 nan 0.000 0.441 431 Y N 0.522 120.819 120.300 -0.004 0.000 2.242 431 Y HA -0.150 4.396 4.550 -0.006 0.000 0.291 431 Y C 2.280 178.174 175.900 -0.010 0.000 1.137 431 Y CA 0.815 58.910 58.100 -0.009 0.000 1.181 431 Y CB -0.075 38.382 38.460 -0.006 0.000 0.989 431 Y HN -0.108 nan 8.280 nan 0.000 0.527 432 V N -1.221 118.762 119.914 0.116 0.000 2.427 432 V HA -0.233 3.883 4.120 -0.006 0.000 0.248 432 V C 2.135 178.239 176.094 0.016 0.000 1.051 432 V CA 1.352 63.688 62.300 0.059 0.000 1.048 432 V CB -0.678 31.171 31.823 0.043 0.000 0.666 432 V HN 0.228 nan 8.190 nan 0.000 0.456 433 V N -0.055 119.851 119.914 -0.012 0.000 2.307 433 V HA -0.236 3.880 4.120 -0.006 0.000 0.245 433 V C 2.446 178.516 176.094 -0.040 0.000 1.045 433 V CA 2.046 64.323 62.300 -0.037 0.000 1.024 433 V CB -0.529 31.258 31.823 -0.061 0.000 0.651 433 V HN 0.614 nan 8.190 nan 0.000 0.449 434 E N 0.323 120.494 120.200 -0.048 0.000 2.058 434 E HA -0.240 4.106 4.350 -0.006 0.000 0.194 434 E C 2.285 178.882 176.600 -0.004 0.000 0.997 434 E CA 1.432 57.810 56.400 -0.037 0.000 0.801 434 E CB -0.365 29.309 29.700 -0.044 0.000 0.746 434 E HN 0.601 nan 8.360 nan 0.000 0.450 435 A N 1.409 124.242 122.820 0.022 0.000 1.933 435 A HA -0.088 4.228 4.320 -0.006 0.000 0.218 435 A C 2.377 179.963 177.584 0.004 0.000 1.175 435 A CA 1.583 53.633 52.037 0.021 0.000 0.628 435 A CB -0.544 18.477 19.000 0.036 0.000 0.814 435 A HN 0.293 nan 8.150 nan 0.000 0.444 436 A N -0.116 122.702 122.820 -0.003 0.000 1.902 436 A HA 0.180 4.496 4.320 -0.006 0.000 0.217 436 A C 2.489 180.066 177.584 -0.013 0.000 1.181 436 A CA 1.995 54.027 52.037 -0.008 0.000 0.623 436 A CB -0.944 18.049 19.000 -0.012 0.000 0.818 436 A HN 1.006 nan 8.150 nan 0.000 0.443 437 A N -0.215 122.592 122.820 -0.022 0.000 1.898 437 A HA -0.125 4.192 4.320 -0.006 0.000 0.216 437 A C 1.958 179.531 177.584 -0.018 0.000 1.181 437 A CA 1.946 53.967 52.037 -0.027 0.000 0.620 437 A CB -0.505 18.470 19.000 -0.042 0.000 0.819 437 A HN 0.613 nan 8.150 nan 0.000 0.442 438 E N 0.519 120.711 120.200 -0.013 0.000 2.110 438 E HA -0.162 4.184 4.350 -0.006 0.000 0.193 438 E C 1.519 178.116 176.600 -0.006 0.000 0.988 438 E CA 1.631 58.026 56.400 -0.008 0.000 0.804 438 E CB -0.360 29.338 29.700 -0.002 0.000 0.745 438 E HN 0.777 nan 8.360 nan 0.000 0.458 439 I N -1.883 118.684 120.570 -0.005 0.000 3.904 439 I HA 0.178 4.344 4.170 -0.006 0.000 0.333 439 I C 1.405 177.521 176.117 -0.002 0.000 1.361 439 I CA -0.217 61.081 61.300 -0.003 0.000 1.116 439 I CB 0.077 38.075 38.000 -0.003 0.000 1.028 439 I HN -0.047 nan 8.210 nan 0.000 0.398 440 K N 0.987 121.385 120.400 -0.003 0.000 2.209 440 K HA -0.071 4.245 4.320 -0.006 0.000 0.204 440 K C 0.710 177.312 176.600 0.004 0.000 1.048 440 K CA 1.737 58.025 56.287 0.001 0.000 0.940 440 K CB -0.596 31.902 32.500 -0.003 0.000 0.729 440 K HN 0.399 nan 8.250 nan 0.000 0.451 441 N N 0.754 119.454 118.700 0.001 0.000 2.268 441 N HA 0.041 4.777 4.740 -0.006 0.000 0.204 441 N C 0.073 175.584 175.510 0.001 0.000 1.124 441 N CA -0.075 52.976 53.050 0.002 0.000 0.838 441 N CB 0.678 39.165 38.487 -0.000 0.000 0.994 441 N HN 0.332 nan 8.380 nan 0.000 0.489 442 E N -0.163 120.037 120.200 0.001 0.000 2.481 442 E HA 0.116 4.462 4.350 -0.006 0.000 0.198 442 E C 0.189 176.789 176.600 -0.000 0.000 1.027 442 E CA 0.145 56.545 56.400 -0.001 0.000 0.900 442 E CB 0.940 30.638 29.700 -0.002 0.000 0.993 442 E HN 0.238 nan 8.360 nan 0.000 0.482 443 I N 0.000 120.572 120.570 0.004 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 443 I CA 0.000 61.304 61.300 0.007 0.000 1.566 443 I CB 0.000 38.010 38.000 0.017 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494