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 3m2v_1_E 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 0.000 177.504 177.584 -0.134 0.000 1.274 2 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.001 120.227 120.400 -0.291 0.000 2.167 3 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 3 K C -0.577 175.646 176.600 -0.628 0.000 1.052 3 K CA 1.379 57.325 56.287 -0.569 0.000 0.956 3 K CB -0.077 31.839 32.500 -0.974 0.000 0.735 3 K HN 0.561 nan 8.250 nan 0.000 0.451 4 F N 0.026 120.011 119.950 0.058 0.000 2.577 4 F HA 0.256 4.783 4.527 -0.001 0.000 0.318 4 F C 0.967 176.803 175.800 0.059 0.000 1.065 4 F CA -1.074 56.964 58.000 0.063 0.000 0.929 4 F CB 1.288 40.337 39.000 0.082 0.000 1.237 4 F HN -0.279 nan 8.300 nan 0.000 0.468 5 E N 0.173 120.525 120.200 0.253 0.000 2.474 5 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 5 E C -0.546 176.145 176.600 0.153 0.000 1.041 5 E CA 0.253 56.746 56.400 0.156 0.000 0.874 5 E CB -0.283 29.487 29.700 0.116 0.000 0.914 5 E HN 0.712 nan 8.360 nan 0.000 0.498 6 D N 1.187 121.699 120.400 0.187 0.000 2.399 6 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 6 D C -0.006 176.380 176.300 0.143 0.000 1.133 6 D CA 0.711 54.808 54.000 0.162 0.000 0.890 6 D CB 0.832 41.732 40.800 0.167 0.000 1.201 6 D HN -0.225 nan 8.370 nan 0.000 0.432 7 K N 0.306 120.784 120.400 0.131 0.000 2.435 7 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 7 K C -1.283 175.377 176.600 0.101 0.000 0.954 7 K CA -1.080 55.267 56.287 0.100 0.000 0.820 7 K CB 2.377 34.925 32.500 0.080 0.000 1.292 7 K HN 0.290 nan 8.250 nan 0.000 0.436 8 V N -1.982 117.965 119.914 0.054 0.000 3.007 8 V HA 0.509 4.628 4.120 -0.000 0.000 0.311 8 V C -1.230 174.872 176.094 0.013 0.000 1.120 8 V CA -1.104 61.208 62.300 0.021 0.000 0.980 8 V CB 2.089 33.849 31.823 -0.105 0.000 1.033 8 V HN 0.594 nan 8.190 nan 0.000 0.429 9 D N 3.100 123.529 120.400 0.049 0.000 2.225 9 D HA 0.622 5.262 4.640 -0.000 0.000 0.248 9 D C -0.370 175.981 176.300 0.084 0.000 1.096 9 D CA 0.119 54.151 54.000 0.053 0.000 0.863 9 D CB 1.985 42.871 40.800 0.144 0.000 1.156 9 D HN 0.548 nan 8.370 nan 0.000 0.450 10 L N 2.047 123.233 121.223 -0.061 0.000 2.331 10 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 10 L C -0.738 176.003 176.870 -0.215 0.000 1.022 10 L CA -0.906 53.924 54.840 -0.017 0.000 0.812 10 L CB 0.844 42.871 42.059 -0.053 0.000 1.257 10 L HN 0.288 nan 8.230 nan 0.000 0.435 11 Y N -0.752 119.485 120.300 -0.105 0.000 2.605 11 Y HA 0.333 4.883 4.550 -0.001 0.000 0.343 11 Y C -0.128 175.695 175.900 -0.129 0.000 1.036 11 Y CA -1.380 56.639 58.100 -0.135 0.000 1.065 11 Y CB 1.360 39.709 38.460 -0.185 0.000 1.288 11 Y HN 0.620 nan 8.280 nan 0.000 0.481 12 D N -1.067 119.334 120.400 0.002 0.000 2.451 12 D HA 0.074 4.714 4.640 -0.000 0.000 0.259 12 D C 0.423 176.704 176.300 -0.032 0.000 1.201 12 D CA -0.473 53.506 54.000 -0.034 0.000 1.028 12 D CB 0.443 41.205 40.800 -0.063 0.000 1.095 12 D HN 0.605 nan 8.370 nan 0.000 0.539 13 D N -1.231 119.166 120.400 -0.005 0.000 2.378 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.227 13 D C 0.918 177.270 176.300 0.087 0.000 1.012 13 D CA 0.272 54.303 54.000 0.051 0.000 0.905 13 D CB 0.013 40.851 40.800 0.063 0.000 0.895 13 D HN 0.147 nan 8.370 nan 0.000 0.532 14 R N -0.470 120.025 120.500 -0.009 0.000 2.308 14 R HA 0.302 4.642 4.340 -0.000 0.000 0.202 14 R C 1.470 177.571 176.300 -0.332 0.000 0.898 14 R CA 0.627 56.724 56.100 -0.005 0.000 1.046 14 R CB 0.053 30.355 30.300 0.002 0.000 1.026 14 R HN 0.327 nan 8.270 nan 0.000 0.512 15 G N 1.695 110.153 108.800 -0.570 0.000 2.131 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 15 G C -0.450 174.229 174.900 -0.370 0.000 1.000 15 G CA -0.491 43.914 45.100 -1.158 0.000 0.680 15 G HN 0.192 nan 8.290 nan 0.000 0.514 16 N N 0.362 118.985 118.700 -0.128 0.000 2.421 16 N HA 0.482 5.222 4.740 -0.000 0.000 0.285 16 N C 0.325 175.801 175.510 -0.058 0.000 1.027 16 N CA -0.605 52.426 53.050 -0.031 0.000 0.918 16 N CB 1.966 40.411 38.487 -0.071 0.000 1.152 16 N HN 0.316 nan 8.380 nan 0.000 0.485 17 L N 2.630 123.711 121.223 -0.236 0.000 2.543 17 L HA -0.063 4.277 4.340 -0.000 0.000 0.285 17 L C 0.618 177.232 176.870 -0.427 0.000 1.236 17 L CA 0.769 55.121 54.840 -0.813 0.000 0.871 17 L CB 0.555 42.203 42.059 -0.686 0.000 1.121 17 L HN 0.428 nan 8.230 nan 0.000 0.501 18 V N 1.653 121.311 119.914 -0.428 0.000 3.137 18 V HA 0.354 4.473 4.120 -0.000 0.000 0.236 18 V C -0.203 175.765 176.094 -0.210 0.000 1.260 18 V CA 0.368 62.523 62.300 -0.242 0.000 1.244 18 V CB 0.396 32.109 31.823 -0.183 0.000 1.016 18 V HN 0.830 nan 8.190 nan 0.000 0.477 19 E N 1.182 121.237 120.200 -0.243 0.000 2.311 19 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 19 E C -0.933 175.572 176.600 -0.159 0.000 0.905 19 E CA -0.453 55.849 56.400 -0.162 0.000 0.778 19 E CB 1.352 30.985 29.700 -0.111 0.000 1.240 19 E HN 0.380 nan 8.360 nan 0.000 0.410 20 E N 4.218 124.349 120.200 -0.115 0.000 2.283 20 E HA 0.235 4.584 4.350 -0.000 0.000 0.271 20 E C -0.526 176.053 176.600 -0.035 0.000 1.031 20 E CA -0.365 55.989 56.400 -0.077 0.000 0.868 20 E CB 1.125 30.790 29.700 -0.059 0.000 1.094 20 E HN 0.685 nan 8.360 nan 0.000 0.401 21 Q N -0.486 119.311 119.800 -0.006 0.000 2.475 21 Q HA -0.130 4.209 4.340 -0.000 0.000 0.280 21 Q C -0.643 175.366 176.000 0.015 0.000 1.234 21 Q CA 0.580 56.392 55.803 0.016 0.000 0.873 21 Q CB -1.588 27.161 28.738 0.018 0.000 1.256 21 Q HN 0.437 nan 8.270 nan 0.000 0.475 22 V N 1.806 121.725 119.914 0.007 0.000 2.508 22 V HA 0.193 4.313 4.120 -0.000 0.000 0.281 22 V C -1.462 174.651 176.094 0.033 0.000 1.041 22 V CA -1.030 61.276 62.300 0.010 0.000 1.016 22 V CB 0.452 32.270 31.823 -0.008 0.000 0.984 22 V HN 0.118 nan 8.190 nan 0.000 0.478 23 P HA 0.048 nan 4.420 nan 0.000 0.269 23 P C 0.665 178.016 177.300 0.085 0.000 1.209 23 P CA -0.280 62.863 63.100 0.072 0.000 0.776 23 P CB 0.883 32.624 31.700 0.067 0.000 0.876 24 L N 3.234 124.533 121.223 0.126 0.000 2.083 24 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 24 L C 1.948 178.901 176.870 0.139 0.000 1.083 24 L CA 1.930 56.847 54.840 0.128 0.000 0.752 24 L CB -1.089 41.066 42.059 0.161 0.000 0.899 24 L HN 0.327 nan 8.230 nan 0.000 0.433 25 E N -0.230 120.080 120.200 0.184 0.000 2.333 25 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 25 E C 2.104 178.750 176.600 0.078 0.000 1.007 25 E CA 0.731 57.227 56.400 0.161 0.000 0.845 25 E CB -0.278 29.526 29.700 0.172 0.000 0.766 25 E HN 0.676 nan 8.360 nan 0.000 0.507 26 A N 0.708 123.562 122.820 0.057 0.000 2.125 26 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 26 A C 1.928 179.519 177.584 0.012 0.000 1.156 26 A CA 0.833 52.885 52.037 0.025 0.000 0.671 26 A CB -0.257 18.753 19.000 0.017 0.000 0.794 26 A HN 0.186 nan 8.150 nan 0.000 0.459 27 L N -0.433 120.802 121.223 0.021 0.000 2.592 27 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 27 L C 1.264 178.129 176.870 -0.009 0.000 1.127 27 L CA -0.091 54.752 54.840 0.006 0.000 0.884 27 L CB -0.005 42.060 42.059 0.010 0.000 1.065 27 L HN 0.343 nan 8.230 nan 0.000 0.457 28 S N 0.469 116.162 115.700 -0.011 0.000 2.562 28 S HA 0.112 4.582 4.470 -0.000 0.000 0.281 28 S C -1.391 173.080 174.600 -0.216 0.000 1.333 28 S CA -1.117 57.024 58.200 -0.099 0.000 1.052 28 S CB 1.006 64.165 63.200 -0.068 0.000 0.884 28 S HN -0.068 nan 8.310 nan 0.000 0.506 29 P HA -0.054 nan 4.420 nan 0.000 0.219 29 P C 1.022 178.124 177.300 -0.331 0.000 1.146 29 P CA 1.073 63.964 63.100 -0.348 0.000 0.808 29 P CB 0.022 31.462 31.700 -0.433 0.000 0.779 30 L N -1.804 119.161 121.223 -0.430 0.000 2.395 30 L HA -0.027 4.312 4.340 -0.000 0.000 0.218 30 L C 2.211 179.004 176.870 -0.128 0.000 1.130 30 L CA 0.963 55.653 54.840 -0.251 0.000 0.826 30 L CB -0.257 41.671 42.059 -0.217 0.000 0.941 30 L HN -0.035 nan 8.230 nan 0.000 0.451 31 R N -1.609 118.822 120.500 -0.115 0.000 2.350 31 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 31 R C 0.678 176.951 176.300 -0.046 0.000 0.876 31 R CA -0.070 55.996 56.100 -0.057 0.000 1.062 31 R CB -0.485 29.796 30.300 -0.031 0.000 1.263 31 R HN 0.119 nan 8.270 nan 0.000 0.641 32 N N 4.261 122.929 118.700 -0.054 0.000 2.438 32 N HA 0.012 4.752 4.740 -0.000 0.000 0.267 32 N C -1.730 173.763 175.510 -0.029 0.000 1.222 32 N CA -1.009 52.020 53.050 -0.034 0.000 0.930 32 N CB 1.520 39.988 38.487 -0.032 0.000 1.083 32 N HN -0.078 nan 8.380 nan 0.000 0.476 33 P HA -0.052 nan 4.420 nan 0.000 0.221 33 P C 0.821 178.115 177.300 -0.010 0.000 1.150 33 P CA 0.786 63.878 63.100 -0.014 0.000 0.800 33 P CB 0.166 31.861 31.700 -0.007 0.000 0.787 34 A N -0.068 122.757 122.820 0.008 0.000 1.930 34 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 34 A C 2.277 179.866 177.584 0.009 0.000 1.175 34 A CA 1.115 53.165 52.037 0.022 0.000 0.627 34 A CB -1.470 17.578 19.000 0.080 0.000 0.815 34 A HN 0.108 nan 8.150 nan 0.000 0.443 35 I N -0.493 120.076 120.570 -0.002 0.000 2.252 35 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 35 I C 2.507 178.610 176.117 -0.024 0.000 1.102 35 I CA 1.809 63.100 61.300 -0.015 0.000 1.385 35 I CB -0.244 37.731 38.000 -0.042 0.000 1.064 35 I HN 0.373 nan 8.210 nan 0.000 0.414 36 K N 0.584 120.963 120.400 -0.034 0.000 2.063 36 K HA -0.238 4.081 4.320 -0.000 0.000 0.208 36 K C 2.332 178.917 176.600 -0.025 0.000 1.048 36 K CA 1.930 58.197 56.287 -0.034 0.000 0.928 36 K CB -0.134 32.346 32.500 -0.034 0.000 0.713 36 K HN 0.126 nan 8.250 nan 0.000 0.442 37 S N 0.275 115.958 115.700 -0.028 0.000 2.383 37 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 37 S C 1.861 176.457 174.600 -0.007 0.000 1.026 37 S CA 0.934 59.109 58.200 -0.043 0.000 0.981 37 S CB -0.209 62.942 63.200 -0.081 0.000 0.818 37 S HN 0.341 nan 8.310 nan 0.000 0.472 38 I N 0.806 121.394 120.570 0.030 0.000 2.142 38 I HA -0.142 4.028 4.170 -0.000 0.000 0.240 38 I C 2.285 178.488 176.117 0.142 0.000 1.078 38 I CA 1.112 62.499 61.300 0.146 0.000 1.343 38 I CB -0.467 37.601 38.000 0.113 0.000 1.046 38 I HN 0.182 nan 8.210 nan 0.000 0.405 39 V N 0.327 120.261 119.914 0.033 0.000 2.343 39 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 39 V C 2.405 178.479 176.094 -0.033 0.000 1.051 39 V CA 1.845 64.134 62.300 -0.019 0.000 1.036 39 V CB -0.694 31.105 31.823 -0.041 0.000 0.654 39 V HN 0.468 nan 8.190 nan 0.000 0.451 40 Q N -0.207 119.574 119.800 -0.031 0.000 2.124 40 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 40 Q C 2.367 178.326 176.000 -0.068 0.000 0.977 40 Q CA 1.521 57.276 55.803 -0.081 0.000 0.850 40 Q CB -0.506 28.190 28.738 -0.069 0.000 0.901 40 Q HN 0.739 nan 8.270 nan 0.000 0.429 41 G N 1.288 110.127 108.800 0.066 0.000 2.421 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 41 G C 1.378 176.504 174.900 0.376 0.000 1.171 41 G CA 0.572 45.819 45.100 0.244 0.000 0.775 41 G HN 0.191 nan 8.290 nan 0.000 0.543 42 I N 0.978 121.656 120.570 0.181 0.000 2.264 42 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 42 I C 2.604 178.677 176.117 -0.074 0.000 1.111 42 I CA 1.330 62.581 61.300 -0.082 0.000 1.382 42 I CB -0.766 37.106 38.000 -0.214 0.000 1.060 42 I HN 0.253 nan 8.210 nan 0.000 0.418 43 K N 0.574 120.880 120.400 -0.155 0.000 2.097 43 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 43 K C 1.988 178.391 176.600 -0.329 0.000 1.050 43 K CA 1.172 57.301 56.287 -0.263 0.000 0.938 43 K CB -0.105 32.162 32.500 -0.388 0.000 0.718 43 K HN 0.416 nan 8.250 nan 0.000 0.442 44 R N 0.236 120.533 120.500 -0.339 0.000 2.362 44 R HA 0.108 4.448 4.340 -0.000 0.000 0.227 44 R C -0.310 176.010 176.300 0.034 0.000 0.905 44 R CA 0.128 56.073 56.100 -0.259 0.000 1.067 44 R CB 0.342 30.439 30.300 -0.338 0.000 1.078 44 R HN -0.184 nan 8.270 nan 0.000 0.516 45 T N 1.633 116.232 114.554 0.075 0.000 2.806 45 T HA 0.447 4.796 4.350 -0.000 0.000 0.290 45 T C -0.672 174.073 174.700 0.075 0.000 0.966 45 T CA -0.346 61.760 62.100 0.011 0.000 1.060 45 T CB 2.066 70.891 68.868 -0.071 0.000 0.927 45 T HN -0.054 nan 8.240 nan 0.000 0.485 46 V N 1.812 121.715 119.914 -0.019 0.000 2.789 46 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 46 V C -0.135 175.929 176.094 -0.049 0.000 1.073 46 V CA -1.259 61.083 62.300 0.069 0.000 0.921 46 V CB 1.929 33.792 31.823 0.068 0.000 1.009 46 V HN 1.057 nan 8.190 nan 0.000 0.426 47 A N 3.581 126.439 122.820 0.064 0.000 2.292 47 A HA 0.829 5.148 4.320 -0.000 0.000 0.319 47 A C -0.670 176.870 177.584 -0.074 0.000 1.206 47 A CA -0.483 51.553 52.037 -0.001 0.000 0.835 47 A CB 1.134 20.219 19.000 0.142 0.000 1.164 47 A HN 0.737 nan 8.150 nan 0.000 0.505 48 V N 3.161 122.966 119.914 -0.182 0.000 2.417 48 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 48 V C -0.097 175.875 176.094 -0.204 0.000 1.024 48 V CA -0.799 61.322 62.300 -0.298 0.000 0.861 48 V CB 1.578 32.972 31.823 -0.714 0.000 0.985 48 V HN 0.879 nan 8.190 nan 0.000 0.436 49 N N 4.404 123.022 118.700 -0.137 0.000 2.767 49 N HA 0.326 5.066 4.740 -0.000 0.000 0.238 49 N C 0.789 176.260 175.510 -0.066 0.000 1.083 49 N CA -0.171 52.834 53.050 -0.075 0.000 0.964 49 N CB 0.647 39.113 38.487 -0.036 0.000 1.252 49 N HN 0.659 nan 8.380 nan 0.000 0.512 50 L N 1.044 122.230 121.223 -0.062 0.000 2.046 50 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 50 L C 2.173 179.050 176.870 0.012 0.000 1.077 50 L CA 1.110 55.944 54.840 -0.008 0.000 0.747 50 L CB -0.177 41.902 42.059 0.034 0.000 0.896 50 L HN 0.578 nan 8.230 nan 0.000 0.432 51 E N 0.441 120.644 120.200 0.006 0.000 2.077 51 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 51 E C 2.182 178.784 176.600 0.003 0.000 0.989 51 E CA 1.244 57.649 56.400 0.008 0.000 0.800 51 E CB -0.150 29.554 29.700 0.007 0.000 0.746 51 E HN 0.463 nan 8.360 nan 0.000 0.452 52 G N 1.152 109.950 108.800 -0.002 0.000 2.422 52 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 52 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 52 G C 1.590 176.492 174.900 0.002 0.000 1.146 52 G CA 0.813 45.913 45.100 -0.000 0.000 0.769 52 G HN 0.245 nan 8.290 nan 0.000 0.547 53 I N 0.317 120.888 120.570 0.002 0.000 2.202 53 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 53 I C 2.659 178.781 176.117 0.008 0.000 1.091 53 I CA 1.475 62.782 61.300 0.011 0.000 1.368 53 I CB -0.194 37.820 38.000 0.023 0.000 1.058 53 I HN 0.291 nan 8.210 nan 0.000 0.410 54 E N 1.102 121.305 120.200 0.006 0.000 2.058 54 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 54 E C 1.889 178.477 176.600 -0.020 0.000 0.997 54 E CA 1.536 57.928 56.400 -0.014 0.000 0.801 54 E CB 0.057 29.752 29.700 -0.008 0.000 0.746 54 E HN 0.418 nan 8.360 nan 0.000 0.450 55 N N 0.275 118.970 118.700 -0.009 0.000 2.216 55 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 55 N C 1.590 177.096 175.510 -0.006 0.000 1.017 55 N CA 1.149 54.194 53.050 -0.009 0.000 0.861 55 N CB -0.397 38.089 38.487 -0.003 0.000 0.986 55 N HN 0.253 nan 8.380 nan 0.000 0.428 56 A N 1.317 124.137 122.820 -0.001 0.000 1.883 56 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 56 A C 2.365 179.949 177.584 -0.001 0.000 1.186 56 A CA 1.021 53.061 52.037 0.003 0.000 0.624 56 A CB -0.816 18.190 19.000 0.011 0.000 0.822 56 A HN 0.211 nan 8.150 nan 0.000 0.444 57 L N -0.777 120.441 121.223 -0.008 0.000 2.017 57 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 57 L C 2.654 179.510 176.870 -0.023 0.000 1.073 57 L CA 1.937 56.768 54.840 -0.015 0.000 0.745 57 L CB -0.411 41.630 42.059 -0.031 0.000 0.894 57 L HN 0.450 nan 8.230 nan 0.000 0.432 58 K N -0.195 120.186 120.400 -0.031 0.000 2.152 58 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 58 K C 1.839 178.427 176.600 -0.019 0.000 1.048 58 K CA 1.908 58.175 56.287 -0.032 0.000 0.933 58 K CB 0.004 32.484 32.500 -0.033 0.000 0.721 58 K HN 0.452 nan 8.250 nan 0.000 0.447 59 T N -3.432 111.115 114.554 -0.012 0.000 3.060 59 T HA 0.325 4.675 4.350 -0.000 0.000 0.249 59 T C 0.816 175.515 174.700 -0.002 0.000 1.079 59 T CA 0.391 62.488 62.100 -0.006 0.000 1.013 59 T CB 0.383 69.250 68.868 -0.003 0.000 0.975 59 T HN 0.258 nan 8.240 nan 0.000 0.518 60 A N 1.023 123.842 122.820 -0.001 0.000 2.826 60 A HA -0.197 4.122 4.320 -0.000 0.000 0.274 60 A C 0.394 177.983 177.584 0.008 0.000 1.443 60 A CA 1.085 53.125 52.037 0.004 0.000 0.833 60 A CB -2.539 16.464 19.000 0.005 0.000 1.023 60 A HN 0.653 nan 8.150 nan 0.000 0.600 61 K N 0.313 120.718 120.400 0.008 0.000 2.206 61 K HA 0.443 4.763 4.320 -0.000 0.000 0.268 61 K C 0.022 176.632 176.600 0.017 0.000 1.111 61 K CA 0.415 56.710 56.287 0.012 0.000 0.955 61 K CB 0.746 33.252 32.500 0.010 0.000 1.406 61 K HN 0.840 nan 8.250 nan 0.000 0.427 62 V N -1.887 118.039 119.914 0.021 0.000 3.078 62 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 62 V C 0.622 176.735 176.094 0.031 0.000 1.138 62 V CA -0.379 61.937 62.300 0.027 0.000 1.007 62 V CB 1.562 33.402 31.823 0.028 0.000 1.045 62 V HN 0.770 nan 8.190 nan 0.000 0.432 63 G N -0.106 108.718 108.800 0.041 0.000 2.157 63 G HA2 0.420 4.380 3.960 -0.000 0.000 0.239 63 G HA3 0.420 4.380 3.960 -0.000 0.000 0.239 63 G C 1.246 176.171 174.900 0.042 0.000 0.982 63 G CA 0.277 45.404 45.100 0.045 0.000 0.650 63 G HN 3.098 nan 8.290 nan 0.000 0.527 64 G N -1.516 107.308 108.800 0.040 0.000 2.355 64 G HA2 0.445 4.405 3.960 -0.000 0.000 0.619 64 G HA3 0.445 4.405 3.960 -0.000 0.000 0.619 64 G C -2.865 172.052 174.900 0.028 0.000 1.337 64 G CA -0.088 45.033 45.100 0.036 0.000 0.993 64 G HN 0.663 nan 8.290 nan 0.000 0.599 65 P HA 0.371 nan 4.420 nan 0.000 0.262 65 P C 0.896 178.208 177.300 0.020 0.000 1.182 65 P CA 2.032 65.146 63.100 0.024 0.000 0.761 65 P CB 0.965 32.679 31.700 0.023 0.000 0.795 66 A N 1.413 124.244 122.820 0.018 0.000 3.132 66 A HA -0.254 4.066 4.320 -0.000 0.000 0.266 66 A C 0.684 178.277 177.584 0.014 0.000 1.216 66 A CA 1.078 53.124 52.037 0.015 0.000 0.985 66 A CB -2.442 16.566 19.000 0.013 0.000 1.102 66 A HN 0.573 nan 8.150 nan 0.000 0.833 67 C N -0.124 119.186 119.300 0.016 0.000 2.536 67 C HA 0.686 5.146 4.460 -0.000 0.000 0.396 67 C C 0.553 175.551 174.990 0.014 0.000 1.279 67 C CA 0.246 59.274 59.018 0.016 0.000 2.148 67 C CB 0.903 28.654 27.740 0.019 0.000 2.584 67 C HN 0.708 nan 8.230 nan 0.000 0.579 68 K N 2.315 122.723 120.400 0.012 0.000 2.542 68 K HA 0.626 4.946 4.320 -0.000 0.000 0.259 68 K C -1.813 174.793 176.600 0.010 0.000 0.932 68 K CA -0.476 55.817 56.287 0.011 0.000 0.820 68 K CB 1.055 33.560 32.500 0.008 0.000 1.345 68 K HN 0.708 nan 8.250 nan 0.000 0.432 69 I N 5.087 125.663 120.570 0.010 0.000 2.405 69 I HA 0.272 4.442 4.170 -0.000 0.000 0.280 69 I C 0.034 176.156 176.117 0.007 0.000 1.027 69 I CA -0.738 60.567 61.300 0.010 0.000 1.161 69 I CB 1.443 39.451 38.000 0.012 0.000 1.300 69 I HN 0.531 nan 8.210 nan 0.000 0.463 70 M N 4.465 124.068 119.600 0.005 0.000 2.248 70 M HA 0.159 4.639 4.480 -0.000 0.000 0.345 70 M C 1.404 177.706 176.300 0.003 0.000 1.243 70 M CA 1.105 56.407 55.300 0.003 0.000 1.090 70 M CB 0.323 32.924 32.600 0.002 0.000 1.683 70 M HN 0.961 nan 8.290 nan 0.000 0.450 71 G N 1.656 110.457 108.800 0.002 0.000 2.199 71 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.254 71 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.254 71 G C 0.892 175.795 174.900 0.005 0.000 0.982 71 G CA -0.237 44.864 45.100 0.001 0.000 0.632 71 G HN 0.637 nan 8.290 nan 0.000 0.529 72 R N 0.702 121.206 120.500 0.007 0.000 2.334 72 R HA 0.218 4.558 4.340 -0.000 0.000 0.216 72 R C 0.428 176.732 176.300 0.007 0.000 0.905 72 R CA 0.105 56.212 56.100 0.011 0.000 1.064 72 R CB 0.134 30.443 30.300 0.015 0.000 1.046 72 R HN 0.559 nan 8.270 nan 0.000 0.508 73 E N 0.923 121.123 120.200 0.000 0.000 2.452 73 E HA 0.061 4.411 4.350 -0.000 0.000 0.261 73 E C -0.417 176.176 176.600 -0.012 0.000 0.987 73 E CA 0.664 57.060 56.400 -0.007 0.000 0.926 73 E CB 0.518 30.212 29.700 -0.010 0.000 0.934 73 E HN 0.006 nan 8.360 nan 0.000 0.452 74 L N 2.752 123.961 121.223 -0.025 0.000 2.439 74 L HA 0.279 4.619 4.340 -0.000 0.000 0.270 74 L C -0.943 175.883 176.870 -0.073 0.000 0.972 74 L CA -0.869 53.946 54.840 -0.042 0.000 0.836 74 L CB 1.897 43.932 42.059 -0.039 0.000 1.255 74 L HN 0.467 nan 8.230 nan 0.000 0.404 75 D N 5.202 125.550 120.400 -0.088 0.000 2.443 75 D HA 0.462 5.102 4.640 -0.000 0.000 0.221 75 D C -0.972 175.204 176.300 -0.206 0.000 1.097 75 D CA 0.019 53.951 54.000 -0.113 0.000 0.865 75 D CB 0.631 41.387 40.800 -0.074 0.000 1.034 75 D HN 0.276 nan 8.370 nan 0.000 0.511 76 L N 2.534 123.577 121.223 -0.301 0.000 2.365 76 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 76 L C 0.102 176.669 176.870 -0.505 0.000 1.000 76 L CA -1.044 53.409 54.840 -0.645 0.000 0.819 76 L CB 2.068 43.586 42.059 -0.902 0.000 1.284 76 L HN 0.172 nan 8.230 nan 0.000 0.418 77 D N 2.538 122.653 120.400 -0.474 0.000 2.713 77 D HA 0.215 4.855 4.640 -0.000 0.000 0.229 77 D C 0.969 177.383 176.300 0.189 0.000 1.136 77 D CA 0.058 54.027 54.000 -0.051 0.000 1.010 77 D CB 0.255 41.107 40.800 0.087 0.000 1.084 77 D HN 0.405 nan 8.370 nan 0.000 0.495 78 I N 0.519 121.156 120.570 0.112 0.000 2.202 78 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 78 I C 2.261 178.502 176.117 0.206 0.000 1.091 78 I CA 0.516 61.989 61.300 0.289 0.000 1.368 78 I CB 0.054 38.161 38.000 0.178 0.000 1.058 78 I HN 0.167 nan 8.210 nan 0.000 0.410 79 V N 0.984 120.969 119.914 0.119 0.000 2.427 79 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 79 V C 2.499 178.649 176.094 0.092 0.000 1.051 79 V CA 2.085 64.439 62.300 0.089 0.000 1.048 79 V CB -1.239 30.616 31.823 0.055 0.000 0.666 79 V HN 0.587 nan 8.190 nan 0.000 0.456 80 G N -0.293 108.568 108.800 0.102 0.000 2.498 80 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 80 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 80 G C 1.072 176.030 174.900 0.097 0.000 1.119 80 G CA 0.610 45.764 45.100 0.090 0.000 0.766 80 G HN 0.548 nan 8.290 nan 0.000 0.552 81 N N -0.024 118.755 118.700 0.133 0.000 2.291 81 N HA 0.234 4.973 4.740 -0.000 0.000 0.244 81 N C 1.904 177.452 175.510 0.062 0.000 1.216 81 N CA 0.439 53.539 53.050 0.083 0.000 0.879 81 N CB 0.972 39.505 38.487 0.077 0.000 1.167 81 N HN 0.214 nan 8.380 nan 0.000 0.515 82 A N 1.403 124.274 122.820 0.086 0.000 1.892 82 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 82 A C 2.076 179.698 177.584 0.063 0.000 1.188 82 A CA 1.512 53.605 52.037 0.093 0.000 0.631 82 A CB -0.404 18.650 19.000 0.091 0.000 0.822 82 A HN 0.399 nan 8.150 nan 0.000 0.447 83 E N -0.475 119.746 120.200 0.035 0.000 2.049 83 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 83 E C 2.259 178.851 176.600 -0.013 0.000 1.007 83 E CA 1.567 57.975 56.400 0.014 0.000 0.809 83 E CB -0.218 29.485 29.700 0.005 0.000 0.749 83 E HN 0.581 nan 8.360 nan 0.000 0.450 84 S N -0.258 115.422 115.700 -0.033 0.000 2.356 84 S HA -0.138 4.331 4.470 -0.000 0.000 0.223 84 S C 2.004 176.548 174.600 -0.094 0.000 1.032 84 S CA 1.257 59.414 58.200 -0.071 0.000 1.005 84 S CB -0.283 62.857 63.200 -0.101 0.000 0.867 84 S HN 0.327 nan 8.310 nan 0.000 0.449 85 I N 1.546 122.071 120.570 -0.075 0.000 2.179 85 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 85 I C 2.830 178.855 176.117 -0.153 0.000 1.088 85 I CA 1.154 62.400 61.300 -0.089 0.000 1.357 85 I CB -0.542 37.474 38.000 0.026 0.000 1.051 85 I HN 0.388 nan 8.210 nan 0.000 0.409 86 A N 0.694 123.492 122.820 -0.037 0.000 1.908 86 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 86 A C 2.528 180.033 177.584 -0.133 0.000 1.181 86 A CA 1.981 53.987 52.037 -0.052 0.000 0.627 86 A CB -0.908 18.166 19.000 0.123 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.445 87 A N -0.153 122.612 122.820 -0.092 0.000 1.902 87 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 87 A C 2.520 180.025 177.584 -0.132 0.000 1.181 87 A CA 2.184 54.165 52.037 -0.093 0.000 0.623 87 A CB -1.057 17.904 19.000 -0.065 0.000 0.818 87 A HN 1.106 nan 8.150 nan 0.000 0.443 88 A N -0.191 122.532 122.820 -0.161 0.000 1.902 88 A HA 0.144 4.463 4.320 -0.000 0.000 0.217 88 A C 2.499 179.945 177.584 -0.230 0.000 1.181 88 A CA 2.150 54.084 52.037 -0.172 0.000 0.623 88 A CB -0.985 17.912 19.000 -0.171 0.000 0.818 88 A HN 1.054 nan 8.150 nan 0.000 0.443 89 A N -0.214 122.380 122.820 -0.377 0.000 1.877 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 89 A C 2.134 179.543 177.584 -0.292 0.000 1.186 89 A CA 1.985 53.713 52.037 -0.515 0.000 0.620 89 A CB -0.494 17.711 19.000 -1.325 0.000 0.822 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 K N -0.096 120.178 120.400 -0.211 0.000 2.063 90 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 90 K C 1.864 178.415 176.600 -0.081 0.000 1.048 90 K CA 1.786 58.015 56.287 -0.097 0.000 0.928 90 K CB -0.219 32.244 32.500 -0.062 0.000 0.713 90 K HN 0.625 nan 8.250 nan 0.000 0.442 91 E N -0.073 120.070 120.200 -0.094 0.000 2.160 91 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 91 E C 1.992 178.552 176.600 -0.068 0.000 0.991 91 E CA 1.499 57.855 56.400 -0.073 0.000 0.810 91 E CB -0.034 29.621 29.700 -0.075 0.000 0.742 91 E HN 0.439 nan 8.360 nan 0.000 0.466 92 M N -0.257 119.292 119.600 -0.085 0.000 2.287 92 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 92 M C 2.152 178.421 176.300 -0.052 0.000 1.079 92 M CA 0.820 56.078 55.300 -0.070 0.000 1.146 92 M CB 0.133 32.681 32.600 -0.086 0.000 1.374 92 M HN 0.081 nan 8.290 nan 0.000 0.435 93 I N 0.316 120.857 120.570 -0.048 0.000 2.353 93 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 93 I C 1.471 177.582 176.117 -0.010 0.000 1.119 93 I CA 0.505 61.795 61.300 -0.016 0.000 1.417 93 I CB -0.360 37.647 38.000 0.011 0.000 1.078 93 I HN 0.377 nan 8.210 nan 0.000 0.421 94 Q N 0.714 120.505 119.800 -0.016 0.000 2.417 94 Q HA 0.108 4.447 4.340 -0.000 0.000 0.241 94 Q C 0.689 176.679 176.000 -0.016 0.000 1.008 94 Q CA -0.189 55.608 55.803 -0.009 0.000 0.901 94 Q CB 1.365 30.095 28.738 -0.013 0.000 1.259 94 Q HN 0.008 nan 8.270 nan 0.000 0.489 95 V N 0.569 120.477 119.914 -0.010 0.000 2.492 95 V HA 0.022 4.141 4.120 -0.000 0.000 0.241 95 V C 1.035 177.121 176.094 -0.014 0.000 1.041 95 V CA 1.580 63.871 62.300 -0.015 0.000 1.057 95 V CB 0.226 32.043 31.823 -0.011 0.000 0.711 95 V HN 1.050 nan 8.190 nan 0.000 0.468 96 T N -3.373 111.175 114.554 -0.010 0.000 2.916 96 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 96 T C 0.442 175.134 174.700 -0.012 0.000 1.064 96 T CA -0.500 61.593 62.100 -0.012 0.000 1.011 96 T CB 2.426 71.289 68.868 -0.009 0.000 1.152 96 T HN 0.020 nan 8.240 nan 0.000 0.510 97 E N 0.338 120.529 120.200 -0.015 0.000 2.130 97 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 97 E C 0.899 177.491 176.600 -0.013 0.000 0.998 97 E CA 1.423 57.814 56.400 -0.016 0.000 0.806 97 E CB -0.008 29.682 29.700 -0.017 0.000 0.738 97 E HN 0.613 nan 8.360 nan 0.000 0.459 98 D N 0.569 120.962 120.400 -0.011 0.000 2.463 98 D HA 0.013 4.652 4.640 -0.000 0.000 0.224 98 D C -0.393 175.902 176.300 -0.008 0.000 1.174 98 D CA 0.000 53.994 54.000 -0.010 0.000 0.829 98 D CB -0.013 40.781 40.800 -0.010 0.000 0.993 98 D HN 0.258 nan 8.370 nan 0.000 0.497 99 D N -0.362 120.035 120.400 -0.005 0.000 2.469 99 D HA -0.030 4.609 4.640 -0.000 0.000 0.278 99 D C 0.831 177.131 176.300 -0.001 0.000 1.231 99 D CA -0.375 53.625 54.000 0.000 0.000 1.075 99 D CB 0.349 41.154 40.800 0.008 0.000 1.121 99 D HN -0.185 nan 8.370 nan 0.000 0.571 100 D N -1.777 118.627 120.400 0.006 0.000 2.370 100 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 100 D C -0.268 176.036 176.300 0.005 0.000 1.143 100 D CA -0.352 53.647 54.000 -0.002 0.000 0.834 100 D CB -1.083 39.714 40.800 -0.005 0.000 0.944 100 D HN 0.156 nan 8.370 nan 0.000 0.504 101 T N 1.271 115.832 114.554 0.012 0.000 2.916 101 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 101 T C -0.007 174.693 174.700 0.001 0.000 1.025 101 T CA -0.139 61.972 62.100 0.019 0.000 1.142 101 T CB 0.647 69.526 68.868 0.017 0.000 0.947 101 T HN 0.101 nan 8.240 nan 0.000 0.544 102 N N 1.965 120.665 118.700 -0.000 0.000 2.296 102 N HA 0.511 5.250 4.740 -0.000 0.000 0.294 102 N C -1.645 173.868 175.510 0.005 0.000 1.033 102 N CA -0.529 52.512 53.050 -0.015 0.000 0.839 102 N CB 1.808 40.267 38.487 -0.045 0.000 1.395 102 N HN 0.297 nan 8.380 nan 0.000 0.479 103 V N 2.494 122.416 119.914 0.013 0.000 2.569 103 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 103 V C -0.523 175.590 176.094 0.031 0.000 1.044 103 V CA -0.759 61.570 62.300 0.049 0.000 0.874 103 V CB 1.707 33.581 31.823 0.085 0.000 1.002 103 V HN 0.655 nan 8.190 nan 0.000 0.424 104 E N 4.780 124.993 120.200 0.022 0.000 2.241 104 E HA 0.550 4.899 4.350 -0.000 0.000 0.263 104 E C -1.281 175.328 176.600 0.016 0.000 0.882 104 E CA -0.720 55.684 56.400 0.007 0.000 0.769 104 E CB 1.711 31.398 29.700 -0.022 0.000 1.185 104 E HN 0.640 nan 8.360 nan 0.000 0.415 105 L N 4.897 126.135 121.223 0.025 0.000 2.426 105 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 105 L C -0.131 176.744 176.870 0.009 0.000 1.169 105 L CA 0.022 54.877 54.840 0.026 0.000 0.836 105 L CB 0.190 42.270 42.059 0.035 0.000 1.112 105 L HN 0.471 nan 8.230 nan 0.000 0.465 106 L N 1.232 122.459 121.223 0.006 0.000 2.309 106 L HA 0.579 4.918 4.340 -0.000 0.000 0.261 106 L C 0.851 177.726 176.870 0.007 0.000 1.021 106 L CA -0.783 54.059 54.840 0.003 0.000 0.823 106 L CB 1.741 43.798 42.059 -0.004 0.000 1.366 106 L HN 0.768 nan 8.230 nan 0.000 0.423 107 G N 0.460 109.265 108.800 0.008 0.000 2.305 107 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.287 107 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.287 107 G C 0.855 175.762 174.900 0.013 0.000 1.036 107 G CA 0.774 45.880 45.100 0.010 0.000 0.887 107 G HN 1.572 nan 8.290 nan 0.000 0.505 108 G N -1.483 107.326 108.800 0.014 0.000 2.221 108 G HA2 0.282 4.241 3.960 -0.000 0.000 0.265 108 G HA3 0.282 4.241 3.960 -0.000 0.000 0.265 108 G C 1.916 176.830 174.900 0.024 0.000 1.041 108 G CA 0.816 45.926 45.100 0.017 0.000 0.807 108 G HN 2.663 nan 8.290 nan 0.000 0.502 109 G N -1.120 107.696 108.800 0.026 0.000 2.176 109 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 109 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 109 G C 1.178 176.100 174.900 0.036 0.000 0.979 109 G CA 1.290 46.412 45.100 0.038 0.000 0.641 109 G HN 0.920 nan 8.290 nan 0.000 0.530 110 K N -0.722 119.691 120.400 0.023 0.000 2.148 110 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 110 K C 1.364 177.963 176.600 -0.000 0.000 1.050 110 K CA 0.859 57.155 56.287 0.015 0.000 0.942 110 K CB 0.036 32.542 32.500 0.011 0.000 0.724 110 K HN 0.291 nan 8.250 nan 0.000 0.446 111 R N -1.020 119.476 120.500 -0.006 0.000 2.837 111 R HA 0.527 4.866 4.340 -0.000 0.000 0.271 111 R C -1.663 174.616 176.300 -0.035 0.000 0.993 111 R CA -0.602 55.478 56.100 -0.033 0.000 0.931 111 R CB 2.085 32.371 30.300 -0.022 0.000 1.206 111 R HN 0.062 nan 8.270 nan 0.000 0.474 112 A N 1.769 124.540 122.820 -0.082 0.000 2.374 112 A HA 0.560 4.880 4.320 -0.000 0.000 0.305 112 A C -1.398 176.132 177.584 -0.090 0.000 1.053 112 A CA -0.691 51.309 52.037 -0.062 0.000 0.726 112 A CB 1.075 20.049 19.000 -0.044 0.000 1.229 112 A HN 0.664 nan 8.150 nan 0.000 0.431 113 L N 3.355 124.538 121.223 -0.067 0.000 2.290 113 L HA 0.674 5.014 4.340 -0.000 0.000 0.284 113 L C -1.192 175.639 176.870 -0.065 0.000 1.078 113 L CA -0.357 54.417 54.840 -0.109 0.000 0.815 113 L CB 0.958 42.946 42.059 -0.118 0.000 1.162 113 L HN 0.450 nan 8.230 nan 0.000 0.435 114 V N 5.072 124.939 119.914 -0.078 0.000 2.531 114 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 114 V C -0.636 175.442 176.094 -0.026 0.000 1.034 114 V CA -0.565 61.736 62.300 0.002 0.000 0.865 114 V CB 1.803 33.674 31.823 0.079 0.000 0.995 114 V HN 0.745 nan 8.190 nan 0.000 0.424 115 Q N 3.218 123.016 119.800 -0.002 0.000 2.363 115 Q HA 0.508 4.848 4.340 -0.000 0.000 0.265 115 Q C -0.958 175.084 176.000 0.071 0.000 1.032 115 Q CA -0.591 55.217 55.803 0.008 0.000 0.746 115 Q CB 2.530 31.241 28.738 -0.045 0.000 1.237 115 Q HN 0.614 nan 8.270 nan 0.000 0.475 116 V N 4.865 124.868 119.914 0.149 0.000 2.637 116 V HA 0.146 4.265 4.120 -0.000 0.000 0.296 116 V C -1.844 174.423 176.094 0.287 0.000 1.046 116 V CA -1.334 61.108 62.300 0.236 0.000 1.066 116 V CB 0.367 32.413 31.823 0.372 0.000 0.968 116 V HN 0.621 nan 8.190 nan 0.000 0.483 117 P HA 0.099 nan 4.420 nan 0.000 0.267 117 P C 0.748 178.210 177.300 0.271 0.000 1.205 117 P CA 0.165 63.359 63.100 0.158 0.000 0.765 117 P CB 0.820 32.569 31.700 0.081 0.000 0.828 118 S N 3.378 119.213 115.700 0.224 0.000 2.407 118 S HA -0.255 4.214 4.470 -0.000 0.000 0.235 118 S C 2.026 176.778 174.600 0.253 0.000 1.036 118 S CA 1.846 60.209 58.200 0.273 0.000 1.013 118 S CB -0.800 62.470 63.200 0.117 0.000 0.820 118 S HN 0.673 nan 8.310 nan 0.000 0.476 119 A N 1.556 124.457 122.820 0.135 0.000 1.986 119 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 119 A C 2.159 179.760 177.584 0.028 0.000 1.171 119 A CA 1.491 53.570 52.037 0.070 0.000 0.640 119 A CB -0.460 18.559 19.000 0.032 0.000 0.811 119 A HN 0.456 nan 8.150 nan 0.000 0.451 120 R N -1.987 118.501 120.500 -0.020 0.000 2.148 120 R HA -0.006 4.333 4.340 -0.000 0.000 0.223 120 R C 1.388 177.489 176.300 -0.332 0.000 1.088 120 R CA 1.269 57.231 56.100 -0.230 0.000 0.985 120 R CB -0.266 29.797 30.300 -0.395 0.000 0.880 120 R HN 0.616 nan 8.270 nan 0.000 0.451 121 F N 0.338 120.306 119.950 0.030 0.000 2.512 121 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 121 F C 1.654 177.473 175.800 0.033 0.000 1.110 121 F CA 0.542 58.566 58.000 0.040 0.000 1.446 121 F CB 0.079 39.113 39.000 0.057 0.000 1.092 121 F HN -0.107 nan 8.300 nan 0.000 0.554 122 D N -0.047 120.445 120.400 0.153 0.000 2.269 122 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 122 D C 1.814 178.146 176.300 0.052 0.000 0.963 122 D CA 1.089 55.148 54.000 0.097 0.000 0.864 122 D CB 0.048 40.891 40.800 0.072 0.000 0.936 122 D HN 0.270 nan 8.370 nan 0.000 0.505 123 V N -2.492 117.434 119.914 0.019 0.000 3.121 123 V HA 0.658 4.778 4.120 -0.000 0.000 0.344 123 V C 0.357 176.440 176.094 -0.018 0.000 1.390 123 V CA -0.627 61.671 62.300 -0.002 0.000 1.177 123 V CB -0.071 31.741 31.823 -0.019 0.000 1.163 123 V HN -0.002 nan 8.190 nan 0.000 0.484 124 A N -0.019 122.798 122.820 -0.006 0.000 2.355 124 A HA 0.933 5.252 4.320 -0.000 0.000 0.324 124 A C 1.211 178.814 177.584 0.032 0.000 1.117 124 A CA 0.028 52.054 52.037 -0.018 0.000 0.785 124 A CB 1.886 20.840 19.000 -0.078 0.000 1.254 124 A HN 0.680 nan 8.150 nan 0.000 0.453 125 A N 1.145 123.974 122.820 0.015 0.000 1.930 125 A HA 0.205 4.524 4.320 -0.000 0.000 0.217 125 A C 1.060 178.677 177.584 0.056 0.000 1.175 125 A CA 2.137 54.191 52.037 0.028 0.000 0.627 125 A CB -0.356 18.646 19.000 0.003 0.000 0.815 125 A HN 0.954 nan 8.150 nan 0.000 0.443 126 E N -3.083 117.143 120.200 0.043 0.000 4.039 126 E HA 0.461 4.810 4.350 -0.000 0.000 0.144 126 E C 0.401 177.132 176.600 0.219 0.000 1.036 126 E CA 0.023 56.462 56.400 0.065 0.000 0.882 126 E CB -0.137 29.463 29.700 -0.167 0.000 1.874 126 E HN 0.378 nan 8.360 nan 0.000 0.392 127 Y N -1.830 118.603 120.300 0.222 0.000 2.471 127 Y HA 0.554 5.104 4.550 -0.000 0.000 0.249 127 Y C 1.321 177.431 175.900 0.350 0.000 1.116 127 Y CA -0.221 58.093 58.100 0.355 0.000 1.240 127 Y CB 0.229 38.790 38.460 0.168 0.000 1.251 127 Y HN 0.179 nan 8.280 nan 0.000 0.527 128 S N 1.176 116.835 115.700 -0.068 0.000 2.500 128 S HA -0.114 4.356 4.470 -0.000 0.000 0.239 128 S C 2.205 176.859 174.600 0.090 0.000 0.989 128 S CA 0.984 59.210 58.200 0.043 0.000 0.951 128 S CB -0.343 62.810 63.200 -0.078 0.000 0.759 128 S HN 0.684 nan 8.310 nan 0.000 0.523 129 A N 1.750 124.596 122.820 0.043 0.000 1.986 129 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 129 A C 2.332 179.950 177.584 0.056 0.000 1.171 129 A CA 1.670 53.654 52.037 -0.089 0.000 0.640 129 A CB -1.010 17.709 19.000 -0.468 0.000 0.811 129 A HN 0.541 nan 8.150 nan 0.000 0.451 130 A N 0.484 123.509 122.820 0.341 0.000 1.841 130 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 130 A C 0.525 178.222 177.584 0.189 0.000 1.199 130 A CA 1.797 54.069 52.037 0.392 0.000 0.621 130 A CB -1.603 17.680 19.000 0.472 0.000 0.835 130 A HN 0.510 nan 8.150 nan 0.000 0.445 131 P HA -0.107 nan 4.420 nan 0.000 0.217 131 P C 1.583 178.828 177.300 -0.092 0.000 1.150 131 P CA 1.016 64.123 63.100 0.011 0.000 0.832 131 P CB -0.173 31.528 31.700 0.001 0.000 0.787 132 L N -0.953 120.224 121.223 -0.075 0.000 2.109 132 L HA -0.081 4.258 4.340 -0.000 0.000 0.207 132 L C 2.769 179.612 176.870 -0.045 0.000 1.086 132 L CA 0.982 55.758 54.840 -0.106 0.000 0.760 132 L CB -0.924 41.096 42.059 -0.066 0.000 0.910 132 L HN -0.182 nan 8.230 nan 0.000 0.437 133 V N -0.501 119.402 119.914 -0.018 0.000 2.307 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 133 V C 2.568 178.685 176.094 0.039 0.000 1.045 133 V CA 2.321 64.618 62.300 -0.006 0.000 1.024 133 V CB -0.621 31.186 31.823 -0.026 0.000 0.651 133 V HN 0.465 nan 8.190 nan 0.000 0.449 134 T N 0.550 115.150 114.554 0.077 0.000 2.684 134 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 134 T C 2.064 176.875 174.700 0.185 0.000 1.036 134 T CA 1.772 63.970 62.100 0.163 0.000 1.148 134 T CB -0.512 68.436 68.868 0.132 0.000 0.863 134 T HN 0.566 nan 8.240 nan 0.000 0.436 135 A N 0.777 123.629 122.820 0.053 0.000 1.883 135 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 135 A C 2.536 180.165 177.584 0.075 0.000 1.186 135 A CA 2.358 54.414 52.037 0.032 0.000 0.624 135 A CB -1.307 17.633 19.000 -0.099 0.000 0.822 135 A HN 0.479 nan 8.150 nan 0.000 0.444 136 T N -0.967 113.610 114.554 0.039 0.000 2.904 136 T HA 0.119 4.469 4.350 -0.000 0.000 0.267 136 T C 1.924 176.641 174.700 0.028 0.000 1.059 136 T CA 1.620 63.738 62.100 0.030 0.000 1.137 136 T CB -0.409 68.464 68.868 0.008 0.000 0.879 136 T HN 0.519 nan 8.240 nan 0.000 0.467 137 A N 0.048 122.888 122.820 0.032 0.000 1.898 137 A HA 0.118 4.437 4.320 -0.000 0.000 0.216 137 A C 1.920 179.440 177.584 -0.107 0.000 1.181 137 A CA 1.167 53.172 52.037 -0.052 0.000 0.620 137 A CB -0.920 18.039 19.000 -0.068 0.000 0.819 137 A HN 0.563 nan 8.150 nan 0.000 0.442 138 F N -0.440 119.504 119.950 -0.009 0.000 2.206 138 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 138 F C 2.420 178.229 175.800 0.014 0.000 1.090 138 F CA 1.257 59.259 58.000 0.003 0.000 1.323 138 F CB -0.363 38.640 39.000 0.005 0.000 1.028 138 F HN 0.019 nan 8.300 nan 0.000 0.492 139 V N -0.164 119.844 119.914 0.157 0.000 2.295 139 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 139 V C 2.205 178.334 176.094 0.058 0.000 1.049 139 V CA 2.008 64.367 62.300 0.099 0.000 1.024 139 V CB -0.662 31.201 31.823 0.067 0.000 0.648 139 V HN 0.363 nan 8.190 nan 0.000 0.447 140 Q N -0.498 119.314 119.800 0.020 0.000 2.119 140 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 140 Q C 2.389 178.369 176.000 -0.033 0.000 0.972 140 Q CA 1.568 57.364 55.803 -0.011 0.000 0.847 140 Q CB -0.371 28.349 28.738 -0.030 0.000 0.903 140 Q HN 0.675 nan 8.270 nan 0.000 0.433 141 A N 0.791 123.569 122.820 -0.071 0.000 1.930 141 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 141 A C 1.999 179.552 177.584 -0.051 0.000 1.175 141 A CA 1.031 52.998 52.037 -0.116 0.000 0.627 141 A CB -0.479 18.372 19.000 -0.247 0.000 0.815 141 A HN 0.282 nan 8.150 nan 0.000 0.443 142 I N -0.617 119.982 120.570 0.049 0.000 2.233 142 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 142 I C 2.270 178.493 176.117 0.178 0.000 1.093 142 I CA 1.083 62.483 61.300 0.167 0.000 1.380 142 I CB -0.263 37.883 38.000 0.243 0.000 1.067 142 I HN 0.273 nan 8.210 nan 0.000 0.413 143 I N 1.073 121.709 120.570 0.110 0.000 2.208 143 I HA -0.335 3.834 4.170 -0.000 0.000 0.245 143 I C 2.118 178.266 176.117 0.050 0.000 1.097 143 I CA 1.435 62.792 61.300 0.094 0.000 1.363 143 I CB -0.440 37.587 38.000 0.045 0.000 1.051 143 I HN 0.328 nan 8.210 nan 0.000 0.413 144 N N 0.243 118.936 118.700 -0.013 0.000 2.216 144 N HA -0.181 4.558 4.740 -0.000 0.000 0.183 144 N C 1.770 177.206 175.510 -0.123 0.000 1.017 144 N CA 0.899 53.914 53.050 -0.057 0.000 0.861 144 N CB -0.298 38.145 38.487 -0.074 0.000 0.986 144 N HN 0.289 nan 8.380 nan 0.000 0.428 145 E N 0.124 120.191 120.200 -0.221 0.000 2.085 145 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 145 E C 0.534 176.772 176.600 -0.603 0.000 0.994 145 E CA 1.358 57.449 56.400 -0.517 0.000 0.801 145 E CB -0.131 29.048 29.700 -0.868 0.000 0.743 145 E HN 0.360 nan 8.360 nan 0.000 0.453 146 F N -0.404 119.547 119.950 0.002 0.000 2.682 146 F HA 0.257 4.784 4.527 -0.001 0.000 0.308 146 F C 0.244 176.047 175.800 0.006 0.000 1.093 146 F CA 0.086 58.090 58.000 0.007 0.000 1.244 146 F CB 0.353 39.361 39.000 0.012 0.000 1.052 146 F HN -0.146 nan 8.300 nan 0.000 0.573 147 D N 1.312 121.780 120.400 0.113 0.000 2.699 147 D HA -0.174 4.465 4.640 -0.000 0.000 0.239 147 D C -0.358 175.999 176.300 0.094 0.000 1.136 147 D CA 0.149 54.193 54.000 0.072 0.000 0.668 147 D CB -1.000 39.831 40.800 0.051 0.000 1.060 147 D HN -0.021 nan 8.370 nan 0.000 0.429 148 V N 1.077 121.062 119.914 0.117 0.000 2.673 148 V HA 0.128 4.248 4.120 -0.000 0.000 0.303 148 V C 1.436 177.558 176.094 0.048 0.000 1.046 148 V CA 0.433 62.790 62.300 0.095 0.000 1.126 148 V CB 1.122 33.006 31.823 0.102 0.000 0.934 148 V HN 0.528 nan 8.190 nan 0.000 0.487 149 S N 5.141 120.871 115.700 0.050 0.000 2.614 149 S HA 0.225 4.694 4.470 -0.000 0.000 0.265 149 S C 1.150 175.696 174.600 -0.090 0.000 1.303 149 S CA -0.136 58.071 58.200 0.012 0.000 1.000 149 S CB 0.710 63.984 63.200 0.123 0.000 0.935 149 S HN 0.780 nan 8.310 nan 0.000 0.551 150 M N 0.828 120.265 119.600 -0.272 0.000 2.195 150 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 150 M C 0.932 177.006 176.300 -0.376 0.000 1.066 150 M CA 1.752 56.824 55.300 -0.380 0.000 1.089 150 M CB -0.398 31.854 32.600 -0.580 0.000 1.377 150 M HN 0.874 nan 8.290 nan 0.000 0.411 151 Y N 0.009 120.317 120.300 0.014 0.000 2.373 151 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 151 Y C 1.859 177.766 175.900 0.012 0.000 1.129 151 Y CA 0.949 59.055 58.100 0.011 0.000 1.226 151 Y CB -0.366 38.099 38.460 0.009 0.000 1.000 151 Y HN 0.327 nan 8.280 nan 0.000 0.549 152 D N -1.281 119.190 120.400 0.117 0.000 2.423 152 D HA 0.159 4.799 4.640 -0.000 0.000 0.212 152 D C 2.129 178.455 176.300 0.044 0.000 1.060 152 D CA 0.763 54.813 54.000 0.083 0.000 0.872 152 D CB -0.205 40.644 40.800 0.082 0.000 1.012 152 D HN 0.210 nan 8.370 nan 0.000 0.503 153 A N 1.807 124.641 122.820 0.022 0.000 1.972 153 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 153 A C 1.859 179.457 177.584 0.024 0.000 1.169 153 A CA 1.856 53.906 52.037 0.020 0.000 0.635 153 A CB -0.991 18.009 19.000 -0.000 0.000 0.810 153 A HN 0.434 nan 8.150 nan 0.000 0.446 154 N N -0.771 117.941 118.700 0.021 0.000 2.272 154 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 154 N C 1.479 177.008 175.510 0.032 0.000 1.014 154 N CA 1.772 54.837 53.050 0.025 0.000 0.870 154 N CB -0.395 38.106 38.487 0.023 0.000 0.975 154 N HN 0.299 nan 8.380 nan 0.000 0.433 155 M N 0.482 120.102 119.600 0.033 0.000 2.117 155 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 155 M C 1.926 178.246 176.300 0.033 0.000 1.065 155 M CA 0.834 56.153 55.300 0.031 0.000 1.114 155 M CB -0.857 31.759 32.600 0.027 0.000 1.361 155 M HN 0.145 nan 8.290 nan 0.000 0.408 156 V N 0.514 120.451 119.914 0.038 0.000 2.407 156 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 156 V C 2.469 178.593 176.094 0.050 0.000 1.055 156 V CA 1.841 64.170 62.300 0.048 0.000 1.049 156 V CB -0.895 30.966 31.823 0.063 0.000 0.662 156 V HN 0.382 nan 8.190 nan 0.000 0.455 157 K N 1.710 122.138 120.400 0.046 0.000 2.057 157 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 157 K C 2.019 178.650 176.600 0.051 0.000 1.050 157 K CA 1.892 58.208 56.287 0.048 0.000 0.935 157 K CB -0.752 31.775 32.500 0.045 0.000 0.715 157 K HN 0.332 nan 8.250 nan 0.000 0.439 158 A N 0.656 123.504 122.820 0.048 0.000 1.933 158 A HA 0.025 4.344 4.320 -0.000 0.000 0.218 158 A C 2.391 180.003 177.584 0.047 0.000 1.175 158 A CA 1.878 53.945 52.037 0.051 0.000 0.628 158 A CB -1.030 17.995 19.000 0.042 0.000 0.814 158 A HN 0.456 nan 8.150 nan 0.000 0.444 159 A N -0.768 122.075 122.820 0.039 0.000 1.972 159 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 159 A C 2.175 179.778 177.584 0.032 0.000 1.169 159 A CA 1.803 53.860 52.037 0.033 0.000 0.635 159 A CB -0.577 18.439 19.000 0.028 0.000 0.810 159 A HN 0.358 nan 8.150 nan 0.000 0.446 160 V N -1.494 118.440 119.914 0.034 0.000 2.426 160 V HA -0.020 4.100 4.120 -0.000 0.000 0.242 160 V C 2.088 178.184 176.094 0.005 0.000 1.036 160 V CA 1.601 63.912 62.300 0.019 0.000 1.044 160 V CB -0.193 31.649 31.823 0.033 0.000 0.688 160 V HN 0.469 nan 8.190 nan 0.000 0.462 161 L N -0.618 120.618 121.223 0.021 0.000 2.664 161 L HA 0.567 4.907 4.340 -0.000 0.000 0.233 161 L C 1.015 177.959 176.870 0.123 0.000 1.113 161 L CA 1.233 56.083 54.840 0.016 0.000 0.896 161 L CB 0.058 42.102 42.059 -0.024 0.000 1.163 161 L HN 0.463 nan 8.230 nan 0.000 0.497 162 G N 0.174 109.039 108.800 0.108 0.000 2.499 162 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.232 162 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.232 162 G C 0.730 175.710 174.900 0.134 0.000 1.251 162 G CA 0.190 45.362 45.100 0.121 0.000 0.917 162 G HN 0.187 nan 8.290 nan 0.000 0.580 163 R N -0.477 120.105 120.500 0.137 0.000 2.310 163 R HA 0.190 4.530 4.340 -0.000 0.000 0.202 163 R C 0.806 177.178 176.300 0.120 0.000 0.933 163 R CA 0.001 56.161 56.100 0.100 0.000 1.054 163 R CB -0.301 30.040 30.300 0.069 0.000 0.985 163 R HN 0.499 nan 8.270 nan 0.000 0.489 164 Y N 2.068 122.430 120.300 0.104 0.000 2.610 164 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 164 Y C -1.662 174.290 175.900 0.086 0.000 1.201 164 Y CA -1.712 56.461 58.100 0.122 0.000 1.465 164 Y CB 1.036 39.659 38.460 0.272 0.000 1.283 164 Y HN 0.020 nan 8.280 nan 0.000 0.563 165 P HA -0.005 nan 4.420 nan 0.000 0.268 165 P C 0.399 177.474 177.300 -0.374 0.000 1.329 165 P CA 0.267 62.756 63.100 -1.020 0.000 0.899 165 P CB 0.670 31.800 31.700 -0.950 0.000 1.378 166 Q N 2.176 121.866 119.800 -0.184 0.000 2.079 166 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 166 Q C 0.812 176.782 176.000 -0.050 0.000 0.974 166 Q CA 1.261 57.010 55.803 -0.090 0.000 0.840 166 Q CB -0.868 27.842 28.738 -0.047 0.000 0.898 166 Q HN 0.263 nan 8.270 nan 0.000 0.430 167 S N -1.100 114.595 115.700 -0.009 0.000 2.601 167 S HA 0.276 4.745 4.470 -0.000 0.000 0.271 167 S C 1.098 175.746 174.600 0.081 0.000 1.305 167 S CA -0.368 57.853 58.200 0.035 0.000 1.022 167 S CB 1.651 64.889 63.200 0.064 0.000 0.940 167 S HN 0.086 nan 8.310 nan 0.000 0.525 168 V N 1.334 121.287 119.914 0.065 0.000 2.453 168 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 168 V C 1.298 177.448 176.094 0.094 0.000 1.048 168 V CA 1.458 63.818 62.300 0.100 0.000 1.049 168 V CB -0.962 30.875 31.823 0.024 0.000 0.672 168 V HN 0.835 nan 8.190 nan 0.000 0.457 169 E N -1.034 119.163 120.200 -0.005 0.000 2.312 169 E HA 0.232 4.582 4.350 -0.000 0.000 0.259 169 E C -1.000 175.566 176.600 -0.056 0.000 1.122 169 E CA -0.716 55.569 56.400 -0.190 0.000 0.922 169 E CB 0.405 30.033 29.700 -0.119 0.000 1.109 169 E HN 0.328 nan 8.360 nan 0.000 0.442 170 Y N 0.989 121.313 120.300 0.041 0.000 2.724 170 Y HA 0.125 4.675 4.550 -0.001 0.000 0.354 170 Y C 0.357 176.294 175.900 0.062 0.000 1.270 170 Y CA -0.250 57.883 58.100 0.054 0.000 1.902 170 Y CB -0.756 37.694 38.460 -0.016 0.000 1.981 170 Y HN 0.256 nan 8.280 nan 0.000 0.428 171 M N 2.021 121.732 119.600 0.184 0.000 2.364 171 M HA 0.322 4.801 4.480 -0.000 0.000 0.342 171 M C 1.102 177.464 176.300 0.104 0.000 1.601 171 M CA 1.115 56.482 55.300 0.111 0.000 1.156 171 M CB -0.121 32.528 32.600 0.080 0.000 1.912 171 M HN 0.861 nan 8.290 nan 0.000 0.460 172 G N 3.070 111.921 108.800 0.085 0.000 2.157 172 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 172 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 172 G C 0.115 175.058 174.900 0.072 0.000 0.982 172 G CA 0.033 45.174 45.100 0.068 0.000 0.650 172 G HN 1.134 nan 8.290 nan 0.000 0.527 173 A N -0.095 122.783 122.820 0.096 0.000 2.483 173 A HA 0.553 4.873 4.320 -0.000 0.000 0.238 173 A C 0.942 178.551 177.584 0.043 0.000 1.070 173 A CA 0.473 52.555 52.037 0.076 0.000 0.770 173 A CB 0.196 19.257 19.000 0.103 0.000 1.008 173 A HN 0.330 nan 8.150 nan 0.000 0.497 174 N N 0.625 119.333 118.700 0.015 0.000 2.380 174 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 174 N C -0.451 175.039 175.510 -0.034 0.000 1.158 174 N CA 0.232 53.279 53.050 -0.005 0.000 0.878 174 N CB 0.017 38.500 38.487 -0.008 0.000 1.138 174 N HN 0.757 nan 8.380 nan 0.000 0.509 175 I N -2.984 117.572 120.570 -0.024 0.000 2.892 175 I HA 0.907 5.077 4.170 -0.000 0.000 0.306 175 I C -0.998 175.131 176.117 0.020 0.000 1.078 175 I CA -1.186 60.093 61.300 -0.035 0.000 1.032 175 I CB 2.339 40.297 38.000 -0.070 0.000 1.229 175 I HN -0.226 nan 8.210 nan 0.000 0.435 176 A N 2.336 125.182 122.820 0.045 0.000 2.539 176 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 176 A C -0.532 177.125 177.584 0.122 0.000 1.073 176 A CA -0.310 51.763 52.037 0.059 0.000 0.700 176 A CB 1.792 20.795 19.000 0.005 0.000 1.296 176 A HN 0.975 nan 8.150 nan 0.000 0.405 177 T N -1.500 113.088 114.554 0.057 0.000 2.865 177 T HA 0.564 4.913 4.350 -0.000 0.000 0.294 177 T C 0.695 175.259 174.700 -0.226 0.000 1.119 177 T CA -0.590 61.560 62.100 0.082 0.000 1.007 177 T CB 1.301 70.259 68.868 0.151 0.000 1.225 177 T HN 0.406 nan 8.240 nan 0.000 0.515 178 M N 0.075 119.444 119.600 -0.385 0.000 2.476 178 M HA 0.288 4.768 4.480 -0.000 0.000 0.262 178 M C 0.209 176.403 176.300 -0.178 0.000 1.111 178 M CA 0.569 55.609 55.300 -0.433 0.000 1.127 178 M CB -0.062 32.159 32.600 -0.631 0.000 1.376 178 M HN 0.418 nan 8.290 nan 0.000 0.465 179 L N 0.060 121.194 121.223 -0.148 0.000 2.439 179 L HA 0.235 4.575 4.340 -0.000 0.000 0.259 179 L C -0.073 176.785 176.870 -0.020 0.000 1.129 179 L CA -0.449 54.295 54.840 -0.158 0.000 0.803 179 L CB 0.372 42.202 42.059 -0.383 0.000 1.161 179 L HN -0.031 nan 8.230 nan 0.000 0.462 180 D N -0.084 120.320 120.400 0.006 0.000 2.414 180 D HA 0.396 5.036 4.640 -0.000 0.000 0.241 180 D C -0.434 175.954 176.300 0.147 0.000 1.008 180 D CA -0.673 53.359 54.000 0.053 0.000 1.001 180 D CB 1.690 42.489 40.800 -0.003 0.000 1.277 180 D HN 0.367 nan 8.370 nan 0.000 0.538 181 I N -0.970 119.622 120.570 0.037 0.000 2.872 181 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 181 I C -1.523 174.637 176.117 0.073 0.000 1.216 181 I CA -1.015 60.287 61.300 0.004 0.000 1.424 181 I CB 0.302 38.177 38.000 -0.208 0.000 1.351 181 I HN 0.188 nan 8.210 nan 0.000 0.592 182 P HA -0.134 nan 4.420 nan 0.000 0.222 182 P C 1.098 178.407 177.300 0.016 0.000 1.147 182 P CA 1.320 64.449 63.100 0.048 0.000 0.790 182 P CB 0.093 31.729 31.700 -0.106 0.000 0.780 183 Q N -0.034 119.753 119.800 -0.022 0.000 2.369 183 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 183 Q C 1.783 177.763 176.000 -0.034 0.000 0.963 183 Q CA 1.107 56.894 55.803 -0.027 0.000 0.894 183 Q CB -0.446 28.271 28.738 -0.034 0.000 0.965 183 Q HN 0.315 nan 8.270 nan 0.000 0.475 184 K N -0.381 120.000 120.400 -0.031 0.000 2.444 184 K HA 0.055 4.374 4.320 -0.000 0.000 0.193 184 K C -0.461 176.110 176.600 -0.048 0.000 1.024 184 K CA -0.231 56.026 56.287 -0.049 0.000 1.077 184 K CB 0.278 32.743 32.500 -0.059 0.000 0.833 184 K HN 0.059 nan 8.250 nan 0.000 0.517 185 L N 2.072 123.287 121.223 -0.012 0.000 2.540 185 L HA -0.085 4.255 4.340 -0.000 0.000 0.276 185 L C 1.539 178.329 176.870 -0.134 0.000 1.212 185 L CA 0.847 55.679 54.840 -0.014 0.000 0.893 185 L CB 0.342 42.434 42.059 0.056 0.000 1.138 185 L HN 0.106 nan 8.230 nan 0.000 0.491 186 E N 1.887 121.919 120.200 -0.280 0.000 2.204 186 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 186 E C 0.688 176.993 176.600 -0.493 0.000 0.989 186 E CA 0.820 56.964 56.400 -0.427 0.000 0.824 186 E CB 0.395 29.719 29.700 -0.627 0.000 0.756 186 E HN 0.785 nan 8.360 nan 0.000 0.477 187 G N 0.738 109.195 108.800 -0.570 0.000 2.692 187 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 187 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 187 G C -3.042 171.881 174.900 0.038 0.000 1.423 187 G CA -1.183 43.765 45.100 -0.254 0.000 0.843 187 G HN -0.234 nan 8.290 nan 0.000 0.486 188 P HA 0.306 nan 4.420 nan 0.000 0.266 188 P C 1.032 178.450 177.300 0.197 0.000 1.195 188 P CA 1.771 64.942 63.100 0.118 0.000 0.768 188 P CB 1.065 32.811 31.700 0.076 0.000 0.838 189 G N 1.253 110.151 108.800 0.164 0.000 2.176 189 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 189 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 189 G C 0.598 175.543 174.900 0.075 0.000 0.979 189 G CA -0.181 44.990 45.100 0.119 0.000 0.641 189 G HN 0.480 nan 8.290 nan 0.000 0.530 190 Y N 0.837 121.136 120.300 -0.001 0.000 2.466 190 Y HA 0.496 5.046 4.550 -0.001 0.000 0.272 190 Y C 2.680 178.560 175.900 -0.034 0.000 1.169 190 Y CA 1.113 59.198 58.100 -0.025 0.000 1.285 190 Y CB 0.047 38.488 38.460 -0.032 0.000 1.078 190 Y HN 0.413 nan 8.280 nan 0.000 0.523 191 A N -0.024 122.848 122.820 0.087 0.000 1.902 191 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 191 A C 1.995 179.510 177.584 -0.116 0.000 1.181 191 A CA 1.418 53.454 52.037 -0.002 0.000 0.623 191 A CB -0.870 18.122 19.000 -0.013 0.000 0.818 191 A HN 0.473 nan 8.150 nan 0.000 0.443 192 L N -1.072 120.075 121.223 -0.126 0.000 2.549 192 L HA -0.073 4.266 4.340 -0.000 0.000 0.229 192 L C 2.422 179.209 176.870 -0.138 0.000 1.158 192 L CA 0.560 55.310 54.840 -0.151 0.000 0.842 192 L CB -0.314 41.666 42.059 -0.132 0.000 0.952 192 L HN 0.359 nan 8.230 nan 0.000 0.452 193 R N -0.813 119.615 120.500 -0.120 0.000 2.254 193 R HA 0.032 4.372 4.340 -0.000 0.000 0.195 193 R C 0.759 177.031 176.300 -0.048 0.000 0.957 193 R CA 0.024 56.064 56.100 -0.100 0.000 1.024 193 R CB -0.079 30.142 30.300 -0.133 0.000 0.952 193 R HN 0.104 nan 8.270 nan 0.000 0.484 194 N N 1.583 120.262 118.700 -0.035 0.000 3.303 194 N HA 0.158 4.897 4.740 -0.000 0.000 0.304 194 N C -1.206 174.254 175.510 -0.083 0.000 1.302 194 N CA 0.149 53.176 53.050 -0.038 0.000 1.213 194 N CB -0.059 38.419 38.487 -0.014 0.000 1.481 194 N HN 0.121 nan 8.380 nan 0.000 0.546 195 I N 1.691 122.198 120.570 -0.104 0.000 2.468 195 I HA 0.201 4.370 4.170 -0.000 0.000 0.284 195 I C -0.205 175.809 176.117 -0.171 0.000 1.038 195 I CA -0.952 60.270 61.300 -0.130 0.000 1.083 195 I CB 1.386 39.301 38.000 -0.142 0.000 1.223 195 I HN 0.028 nan 8.210 nan 0.000 0.443 196 M N 5.611 125.027 119.600 -0.307 0.000 2.284 196 M HA 0.024 4.503 4.480 -0.000 0.000 0.351 196 M C 0.937 177.066 176.300 -0.285 0.000 1.443 196 M CA 0.644 55.702 55.300 -0.403 0.000 1.031 196 M CB 0.971 33.073 32.600 -0.830 0.000 1.893 196 M HN 0.461 nan 8.290 nan 0.000 0.456 197 V N 4.340 124.159 119.914 -0.158 0.000 2.380 197 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 197 V C 1.883 177.941 176.094 -0.061 0.000 1.063 197 V CA 1.966 64.217 62.300 -0.082 0.000 1.055 197 V CB -0.804 31.001 31.823 -0.031 0.000 0.657 197 V HN 0.840 nan 8.190 nan 0.000 0.455 198 N N -0.644 118.008 118.700 -0.081 0.000 2.149 198 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 198 N C 1.709 177.255 175.510 0.059 0.000 1.019 198 N CA 1.420 54.463 53.050 -0.011 0.000 0.857 198 N CB -0.438 38.050 38.487 0.001 0.000 0.997 198 N HN 0.573 nan 8.380 nan 0.000 0.426 199 H N -0.037 118.981 119.070 -0.087 0.000 2.353 199 H HA 0.042 4.598 4.556 -0.000 0.000 0.300 199 H C 2.208 177.455 175.328 -0.135 0.000 1.090 199 H CA 0.605 56.565 56.048 -0.147 0.000 1.327 199 H CB -0.613 29.005 29.762 -0.239 0.000 1.383 199 H HN -0.023 nan 8.280 nan 0.000 0.508 200 V N 0.200 120.117 119.914 0.005 0.000 2.343 200 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 200 V C 2.634 178.733 176.094 0.008 0.000 1.051 200 V CA 1.395 63.680 62.300 -0.025 0.000 1.036 200 V CB -0.634 31.163 31.823 -0.044 0.000 0.654 200 V HN 0.200 nan 8.190 nan 0.000 0.451 201 V N 0.085 120.010 119.914 0.019 0.000 2.307 201 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 201 V C 2.720 178.840 176.094 0.044 0.000 1.045 201 V CA 1.871 64.189 62.300 0.031 0.000 1.024 201 V CB -1.111 30.731 31.823 0.032 0.000 0.651 201 V HN 0.547 nan 8.190 nan 0.000 0.449 202 A N 0.215 123.065 122.820 0.050 0.000 1.892 202 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 202 A C 2.357 179.980 177.584 0.065 0.000 1.188 202 A CA 2.534 54.604 52.037 0.055 0.000 0.631 202 A CB -0.883 18.150 19.000 0.055 0.000 0.822 202 A HN 0.620 nan 8.150 nan 0.000 0.447 203 A N -0.875 121.984 122.820 0.065 0.000 2.066 203 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 203 A C 2.039 179.698 177.584 0.126 0.000 1.157 203 A CA 1.956 54.062 52.037 0.116 0.000 0.670 203 A CB -0.882 18.187 19.000 0.114 0.000 0.804 203 A HN 0.782 nan 8.150 nan 0.000 0.453 204 T N -2.597 112.012 114.554 0.091 0.000 3.163 204 T HA 0.423 4.773 4.350 -0.000 0.000 0.252 204 T C 0.499 175.243 174.700 0.073 0.000 1.056 204 T CA 0.110 62.263 62.100 0.089 0.000 0.947 204 T CB -0.704 68.207 68.868 0.073 0.000 1.016 204 T HN 0.531 nan 8.240 nan 0.000 0.554 205 L N 0.946 122.210 121.223 0.070 0.000 3.742 205 L HA -0.302 4.037 4.340 -0.000 0.000 0.431 205 L C 0.659 177.557 176.870 0.047 0.000 1.220 205 L CA 0.619 55.493 54.840 0.056 0.000 0.863 205 L CB -2.056 40.035 42.059 0.055 0.000 1.751 205 L HN 0.504 nan 8.230 nan 0.000 0.922 206 K N -2.218 118.209 120.400 0.044 0.000 3.274 206 K HA -0.237 4.082 4.320 -0.000 0.000 0.300 206 K C 0.556 177.178 176.600 0.036 0.000 1.230 206 K CA 1.238 57.547 56.287 0.037 0.000 0.884 206 K CB -1.195 31.325 32.500 0.033 0.000 1.242 206 K HN 0.631 nan 8.250 nan 0.000 0.467 207 N N 1.744 120.469 118.700 0.042 0.000 2.452 207 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 207 N C 0.667 176.200 175.510 0.039 0.000 1.175 207 N CA 0.766 53.840 53.050 0.042 0.000 0.945 207 N CB 1.028 39.544 38.487 0.049 0.000 1.063 207 N HN 0.080 nan 8.380 nan 0.000 0.472 208 T N 4.616 119.189 114.554 0.033 0.000 2.643 208 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 208 T C 1.995 176.711 174.700 0.027 0.000 1.045 208 T CA 1.171 63.286 62.100 0.025 0.000 1.155 208 T CB -0.163 68.713 68.868 0.013 0.000 0.863 208 T HN 0.482 nan 8.240 nan 0.000 0.420 209 L N 0.953 122.199 121.223 0.039 0.000 2.079 209 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 209 L C 3.041 179.936 176.870 0.042 0.000 1.081 209 L CA 1.117 55.984 54.840 0.046 0.000 0.752 209 L CB -0.590 41.513 42.059 0.073 0.000 0.896 209 L HN 0.212 nan 8.230 nan 0.000 0.433 210 Q N -0.371 119.457 119.800 0.048 0.000 2.119 210 Q HA -0.128 4.211 4.340 -0.000 0.000 0.201 210 Q C 2.460 178.486 176.000 0.044 0.000 0.972 210 Q CA 1.647 57.482 55.803 0.053 0.000 0.847 210 Q CB -0.449 28.328 28.738 0.065 0.000 0.903 210 Q HN 0.557 nan 8.270 nan 0.000 0.433 211 A N 1.032 123.873 122.820 0.035 0.000 1.930 211 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 211 A C 2.304 179.893 177.584 0.008 0.000 1.175 211 A CA 1.784 53.835 52.037 0.023 0.000 0.627 211 A CB -0.540 18.473 19.000 0.021 0.000 0.815 211 A HN 0.350 nan 8.150 nan 0.000 0.443 212 A N -0.290 122.535 122.820 0.008 0.000 1.929 212 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 212 A C 2.470 180.049 177.584 -0.009 0.000 1.176 212 A CA 1.741 53.774 52.037 -0.006 0.000 0.628 212 A CB -0.890 18.106 19.000 -0.006 0.000 0.816 212 A HN 0.926 nan 8.150 nan 0.000 0.444 213 A N -0.246 122.578 122.820 0.007 0.000 1.858 213 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 213 A C 2.122 179.711 177.584 0.009 0.000 1.190 213 A CA 1.730 53.774 52.037 0.010 0.000 0.617 213 A CB -0.728 18.290 19.000 0.030 0.000 0.827 213 A HN 0.679 nan 8.150 nan 0.000 0.443 214 L N -0.082 121.152 121.223 0.019 0.000 2.046 214 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 214 L C 2.584 179.438 176.870 -0.027 0.000 1.077 214 L CA 2.617 57.464 54.840 0.011 0.000 0.747 214 L CB -0.864 41.209 42.059 0.024 0.000 0.896 214 L HN 0.360 nan 8.230 nan 0.000 0.432 215 S N -1.656 114.024 115.700 -0.034 0.000 2.356 215 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 215 S C 1.904 176.462 174.600 -0.070 0.000 1.032 215 S CA 1.951 60.117 58.200 -0.057 0.000 1.005 215 S CB -0.445 62.723 63.200 -0.054 0.000 0.867 215 S HN 0.671 nan 8.310 nan 0.000 0.449 216 T N 2.197 116.714 114.554 -0.062 0.000 2.777 216 T HA 0.053 4.402 4.350 -0.000 0.000 0.266 216 T C 1.727 176.387 174.700 -0.068 0.000 1.040 216 T CA 1.399 63.451 62.100 -0.081 0.000 1.141 216 T CB -0.352 68.475 68.868 -0.068 0.000 0.868 216 T HN 0.376 nan 8.240 nan 0.000 0.444 217 I N 0.720 121.265 120.570 -0.043 0.000 2.163 217 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 217 I C 2.242 178.331 176.117 -0.046 0.000 1.085 217 I CA 1.298 62.578 61.300 -0.032 0.000 1.347 217 I CB -0.355 37.638 38.000 -0.013 0.000 1.044 217 I HN 0.193 nan 8.210 nan 0.000 0.408 218 L N -0.164 121.021 121.223 -0.063 0.000 2.027 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 218 L C 2.672 179.485 176.870 -0.095 0.000 1.074 218 L CA 1.224 56.014 54.840 -0.083 0.000 0.745 218 L CB -0.631 41.366 42.059 -0.103 0.000 0.898 218 L HN 0.226 nan 8.230 nan 0.000 0.433 219 E N -0.103 120.033 120.200 -0.106 0.000 2.051 219 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 219 E C 2.270 178.796 176.600 -0.124 0.000 0.991 219 E CA 1.052 57.371 56.400 -0.135 0.000 0.799 219 E CB -0.085 29.526 29.700 -0.150 0.000 0.748 219 E HN 0.475 nan 8.360 nan 0.000 0.449 220 Q N -0.160 119.588 119.800 -0.086 0.000 2.172 220 Q HA -0.029 4.310 4.340 -0.000 0.000 0.200 220 Q C 2.160 178.232 176.000 0.120 0.000 0.964 220 Q CA 0.942 56.738 55.803 -0.013 0.000 0.855 220 Q CB -0.395 28.353 28.738 0.016 0.000 0.918 220 Q HN 0.238 nan 8.270 nan 0.000 0.444 221 T N 1.464 116.057 114.554 0.065 0.000 2.746 221 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 221 T C 1.894 176.633 174.700 0.064 0.000 1.039 221 T CA 1.341 63.489 62.100 0.079 0.000 1.142 221 T CB -0.209 68.646 68.868 -0.021 0.000 0.866 221 T HN 0.399 nan 8.240 nan 0.000 0.444 222 A N 2.180 124.973 122.820 -0.045 0.000 1.948 222 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 222 A C 2.276 179.773 177.584 -0.146 0.000 1.177 222 A CA 1.551 53.518 52.037 -0.117 0.000 0.636 222 A CB -0.629 18.241 19.000 -0.217 0.000 0.815 222 A HN 0.331 nan 8.150 nan 0.000 0.449 223 M N -1.533 117.963 119.600 -0.173 0.000 2.202 223 M HA -0.107 4.372 4.480 -0.000 0.000 0.262 223 M C 1.929 178.014 176.300 -0.358 0.000 1.063 223 M CA 1.269 56.362 55.300 -0.345 0.000 1.097 223 M CB -1.589 30.667 32.600 -0.573 0.000 1.382 223 M HN 0.452 nan 8.290 nan 0.000 0.413 224 F N 0.644 120.484 119.950 -0.182 0.000 2.163 224 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 224 F C 2.597 178.351 175.800 -0.077 0.000 1.094 224 F CA 1.508 59.444 58.000 -0.107 0.000 1.290 224 F CB -0.637 38.328 39.000 -0.059 0.000 1.017 224 F HN 0.274 nan 8.300 nan 0.000 0.483 225 E N 0.181 120.439 120.200 0.095 0.000 2.153 225 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 225 E C 2.056 178.659 176.600 0.005 0.000 0.988 225 E CA 1.155 57.583 56.400 0.046 0.000 0.811 225 E CB -0.148 29.566 29.700 0.024 0.000 0.746 225 E HN 0.374 nan 8.360 nan 0.000 0.466 226 M N -1.138 118.427 119.600 -0.058 0.000 2.476 226 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 226 M C 1.523 177.795 176.300 -0.047 0.000 1.079 226 M CA 1.057 56.320 55.300 -0.063 0.000 1.104 226 M CB 0.539 33.049 32.600 -0.150 0.000 1.409 226 M HN 0.401 nan 8.290 nan 0.000 0.467 227 G N -0.087 108.675 108.800 -0.064 0.000 2.199 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 227 G C 0.538 175.375 174.900 -0.106 0.000 0.982 227 G CA 0.461 45.530 45.100 -0.051 0.000 0.632 227 G HN 0.384 nan 8.290 nan 0.000 0.529 228 D N 0.678 120.960 120.400 -0.196 0.000 2.178 228 D HA 0.193 4.832 4.640 -0.000 0.000 0.201 228 D C 2.260 178.365 176.300 -0.326 0.000 0.980 228 D CA 1.488 55.347 54.000 -0.235 0.000 0.842 228 D CB -0.280 40.334 40.800 -0.310 0.000 0.948 228 D HN 0.831 nan 8.370 nan 0.000 0.472 229 A N 0.528 122.987 122.820 -0.600 0.000 2.929 229 A HA 0.369 4.689 4.320 -0.000 0.000 0.279 229 A C -0.019 177.365 177.584 -0.334 0.000 1.418 229 A CA -0.244 51.377 52.037 -0.693 0.000 1.035 229 A CB -0.014 17.970 19.000 -1.694 0.000 1.047 229 A HN -0.051 nan 8.150 nan 0.000 0.609 230 V N -0.494 119.381 119.914 -0.065 0.000 2.555 230 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 230 V C 1.172 177.346 176.094 0.134 0.000 1.038 230 V CA 0.336 62.669 62.300 0.056 0.000 0.887 230 V CB 0.829 32.684 31.823 0.053 0.000 0.991 230 V HN 1.148 nan 8.190 nan 0.000 0.434 231 G N 4.189 113.079 108.800 0.150 0.000 2.561 231 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.289 231 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.289 231 G C 1.246 176.230 174.900 0.140 0.000 1.169 231 G CA 0.576 45.760 45.100 0.140 0.000 0.980 231 G HN 1.652 nan 8.290 nan 0.000 0.550 232 A N -0.970 121.896 122.820 0.076 0.000 1.971 232 A HA 0.103 4.423 4.320 -0.000 0.000 0.222 232 A C 2.059 179.488 177.584 -0.258 0.000 1.182 232 A CA 2.769 54.733 52.037 -0.122 0.000 0.649 232 A CB -0.471 18.361 19.000 -0.280 0.000 0.818 232 A HN 1.040 nan 8.150 nan 0.000 0.458 233 F N -1.097 118.928 119.950 0.125 0.000 2.653 233 F HA 0.227 4.754 4.527 -0.000 0.000 0.304 233 F C 1.686 177.584 175.800 0.164 0.000 1.092 233 F CA 0.221 58.312 58.000 0.152 0.000 1.279 233 F CB 0.075 39.204 39.000 0.215 0.000 1.044 233 F HN 0.335 nan 8.300 nan 0.000 0.564 234 E N 1.535 121.879 120.200 0.240 0.000 2.070 234 E HA -0.289 4.060 4.350 -0.000 0.000 0.197 234 E C 2.451 179.101 176.600 0.084 0.000 1.004 234 E CA 1.617 58.127 56.400 0.184 0.000 0.805 234 E CB 0.003 29.901 29.700 0.330 0.000 0.744 234 E HN 0.382 nan 8.360 nan 0.000 0.451 235 R N 0.110 120.505 120.500 -0.175 0.000 2.096 235 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 235 R C 2.548 178.772 176.300 -0.126 0.000 1.127 235 R CA 1.598 57.409 56.100 -0.481 0.000 0.968 235 R CB -0.266 29.540 30.300 -0.823 0.000 0.861 235 R HN 0.329 nan 8.270 nan 0.000 0.440 236 M N -0.124 119.476 119.600 0.000 0.000 2.080 236 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 236 M C 1.731 178.068 176.300 0.061 0.000 1.068 236 M CA 1.798 57.128 55.300 0.050 0.000 1.109 236 M CB -0.299 32.367 32.600 0.110 0.000 1.342 236 M HN 0.329 nan 8.290 nan 0.000 0.405 237 H N 0.213 119.366 119.070 0.139 0.000 2.357 237 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 237 H C 2.205 177.586 175.328 0.089 0.000 1.082 237 H CA 1.797 57.889 56.048 0.074 0.000 1.342 237 H CB -0.408 29.304 29.762 -0.082 0.000 1.389 237 H HN 0.435 nan 8.280 nan 0.000 0.511 238 L N 0.334 121.694 121.223 0.228 0.000 2.046 238 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 238 L C 2.626 179.580 176.870 0.141 0.000 1.077 238 L CA 0.702 55.661 54.840 0.198 0.000 0.747 238 L CB -0.353 41.813 42.059 0.180 0.000 0.896 238 L HN 0.162 nan 8.230 nan 0.000 0.432 239 L N -0.753 120.554 121.223 0.140 0.000 2.141 239 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 239 L C 2.638 179.683 176.870 0.293 0.000 1.094 239 L CA 1.171 56.156 54.840 0.242 0.000 0.763 239 L CB -1.028 41.162 42.059 0.218 0.000 0.908 239 L HN 0.300 nan 8.230 nan 0.000 0.437 240 G N 0.323 109.258 108.800 0.225 0.000 2.421 240 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 240 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 240 G C 1.545 176.481 174.900 0.059 0.000 1.171 240 G CA 0.797 46.022 45.100 0.209 0.000 0.775 240 G HN 0.222 nan 8.290 nan 0.000 0.543 241 L N 1.589 122.822 121.223 0.017 0.000 2.012 241 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 241 L C 3.024 179.892 176.870 -0.003 0.000 1.073 241 L CA 2.265 57.102 54.840 -0.005 0.000 0.748 241 L CB -0.968 41.111 42.059 0.034 0.000 0.891 241 L HN 0.258 nan 8.230 nan 0.000 0.431 242 A N -1.254 121.567 122.820 0.002 0.000 1.851 242 A HA -0.249 4.070 4.320 -0.000 0.000 0.216 242 A C 2.149 179.612 177.584 -0.203 0.000 1.195 242 A CA 2.194 54.156 52.037 -0.125 0.000 0.622 242 A CB -1.193 17.697 19.000 -0.183 0.000 0.831 242 A HN 0.562 nan 8.150 nan 0.000 0.444 243 Y N -1.083 119.222 120.300 0.008 0.000 2.314 243 Y HA -0.023 4.527 4.550 -0.000 0.000 0.294 243 Y C 2.664 178.539 175.900 -0.042 0.000 1.119 243 Y CA 1.514 59.596 58.100 -0.030 0.000 1.179 243 Y CB -0.118 38.315 38.460 -0.045 0.000 1.025 243 Y HN 0.433 nan 8.280 nan 0.000 0.541 244 Q N -0.835 119.031 119.800 0.110 0.000 2.250 244 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 244 Q C 1.988 177.986 176.000 -0.002 0.000 0.941 244 Q CA 1.065 56.891 55.803 0.040 0.000 0.872 244 Q CB -0.007 28.758 28.738 0.045 0.000 0.965 244 Q HN 0.482 nan 8.270 nan 0.000 0.480 245 G N -0.640 108.151 108.800 -0.014 0.000 2.939 245 G HA2 0.137 4.097 3.960 -0.000 0.000 0.216 245 G HA3 0.137 4.097 3.960 -0.000 0.000 0.216 245 G C 0.824 175.715 174.900 -0.015 0.000 1.125 245 G CA -0.173 44.913 45.100 -0.022 0.000 0.766 245 G HN 0.185 nan 8.290 nan 0.000 0.541 246 M N 0.392 119.976 119.600 -0.027 0.000 2.596 246 M HA 0.280 4.759 4.480 -0.000 0.000 0.364 246 M C 0.597 176.878 176.300 -0.030 0.000 1.158 246 M CA -0.369 54.916 55.300 -0.025 0.000 0.940 246 M CB 0.595 33.175 32.600 -0.035 0.000 1.388 246 M HN 0.087 nan 8.290 nan 0.000 0.522 247 N N 2.146 120.827 118.700 -0.030 0.000 2.727 247 N HA -0.162 4.577 4.740 -0.000 0.000 0.249 247 N C -0.335 175.131 175.510 -0.075 0.000 1.048 247 N CA 0.715 53.748 53.050 -0.028 0.000 0.714 247 N CB -0.487 38.010 38.487 0.015 0.000 0.959 247 N HN 0.563 nan 8.380 nan 0.000 0.544 248 A N 0.691 123.410 122.820 -0.168 0.000 2.531 248 A HA 0.287 4.607 4.320 -0.000 0.000 0.236 248 A C 1.089 178.569 177.584 -0.173 0.000 1.062 248 A CA 0.728 52.595 52.037 -0.283 0.000 0.760 248 A CB 0.127 18.638 19.000 -0.815 0.000 0.995 248 A HN 0.592 nan 8.150 nan 0.000 0.501 249 D N 0.167 120.566 120.400 -0.002 0.000 3.070 249 D HA -0.230 4.410 4.640 -0.000 0.000 0.220 249 D C 0.536 176.698 176.300 -0.230 0.000 1.176 249 D CA 1.919 55.956 54.000 0.062 0.000 0.924 249 D CB -1.343 39.537 40.800 0.134 0.000 1.124 249 D HN 0.898 nan 8.370 nan 0.000 0.411 250 N N -1.926 116.479 118.700 -0.491 0.000 2.800 250 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 250 N C 0.855 176.243 175.510 -0.203 0.000 1.078 250 N CA 0.983 53.653 53.050 -0.632 0.000 0.804 250 N CB -1.094 36.679 38.487 -1.191 0.000 1.135 250 N HN 0.343 nan 8.380 nan 0.000 0.565 251 L N -0.028 121.126 121.223 -0.116 0.000 1.976 251 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 251 L C 2.094 178.936 176.870 -0.046 0.000 1.071 251 L CA 1.911 56.706 54.840 -0.074 0.000 0.746 251 L CB -1.019 40.984 42.059 -0.094 0.000 0.890 251 L HN 0.155 nan 8.230 nan 0.000 0.432 252 V N -0.525 119.372 119.914 -0.029 0.000 2.252 252 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 252 V C 2.375 178.457 176.094 -0.019 0.000 1.056 252 V CA 2.298 64.581 62.300 -0.029 0.000 1.022 252 V CB -0.843 30.971 31.823 -0.015 0.000 0.641 252 V HN 0.496 nan 8.190 nan 0.000 0.445 253 F N 1.208 121.089 119.950 -0.117 0.000 2.091 253 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 253 F C 2.251 177.992 175.800 -0.098 0.000 1.103 253 F CA 2.307 60.241 58.000 -0.111 0.000 1.228 253 F CB -0.329 38.580 39.000 -0.152 0.000 0.984 253 F HN 0.225 nan 8.300 nan 0.000 0.477 254 D N 0.147 120.609 120.400 0.104 0.000 2.144 254 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 254 D C 2.437 178.714 176.300 -0.039 0.000 0.978 254 D CA 1.240 55.267 54.000 0.046 0.000 0.833 254 D CB -0.446 40.372 40.800 0.030 0.000 0.961 254 D HN 0.311 nan 8.370 nan 0.000 0.470 255 L N 0.153 121.346 121.223 -0.050 0.000 2.046 255 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 255 L C 2.490 179.307 176.870 -0.087 0.000 1.077 255 L CA 0.556 55.364 54.840 -0.052 0.000 0.747 255 L CB -0.305 41.730 42.059 -0.041 0.000 0.896 255 L HN -0.056 nan 8.230 nan 0.000 0.432 256 V N -0.043 119.782 119.914 -0.147 0.000 2.343 256 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 256 V C 2.565 178.537 176.094 -0.203 0.000 1.051 256 V CA 1.838 64.027 62.300 -0.186 0.000 1.036 256 V CB -0.544 31.126 31.823 -0.256 0.000 0.654 256 V HN 0.429 nan 8.190 nan 0.000 0.451 257 K N 0.416 120.658 120.400 -0.264 0.000 2.044 257 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 257 K C 2.037 178.584 176.600 -0.089 0.000 1.049 257 K CA 1.843 58.017 56.287 -0.189 0.000 0.927 257 K CB -0.357 32.061 32.500 -0.136 0.000 0.713 257 K HN 0.453 nan 8.250 nan 0.000 0.443 258 A N 0.414 123.198 122.820 -0.061 0.000 2.209 258 A HA -0.034 4.285 4.320 -0.000 0.000 0.212 258 A C 1.152 178.721 177.584 -0.025 0.000 1.158 258 A CA 1.048 53.068 52.037 -0.028 0.000 0.742 258 A CB -0.042 18.951 19.000 -0.011 0.000 0.790 258 A HN 0.401 nan 8.150 nan 0.000 0.472 259 N N -1.877 116.799 118.700 -0.039 0.000 2.082 259 N HA 0.026 4.766 4.740 -0.000 0.000 0.228 259 N C 1.502 176.992 175.510 -0.034 0.000 1.341 259 N CA 0.732 53.767 53.050 -0.025 0.000 0.873 259 N CB 0.474 38.951 38.487 -0.016 0.000 1.137 259 N HN 0.359 nan 8.380 nan 0.000 0.505 260 G N 1.332 110.099 108.800 -0.055 0.000 2.432 260 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 260 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 260 G C 1.737 176.616 174.900 -0.036 0.000 1.135 260 G CA 1.053 46.119 45.100 -0.056 0.000 0.767 260 G HN 0.129 nan 8.290 nan 0.000 0.550 261 K N 0.278 120.661 120.400 -0.028 0.000 2.137 261 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 261 K C 1.879 178.472 176.600 -0.011 0.000 1.052 261 K CA 1.116 57.392 56.287 -0.018 0.000 0.961 261 K CB 0.068 32.560 32.500 -0.014 0.000 0.741 261 K HN 0.334 nan 8.250 nan 0.000 0.452 262 E N -1.202 118.993 120.200 -0.009 0.000 2.676 262 E HA 0.199 4.549 4.350 -0.000 0.000 0.225 262 E C 0.124 176.724 176.600 -0.000 0.000 0.944 262 E CA -0.101 56.297 56.400 -0.003 0.000 1.156 262 E CB 1.024 30.723 29.700 -0.001 0.000 1.117 262 E HN 0.267 nan 8.360 nan 0.000 0.523 263 G N 1.138 109.937 108.800 -0.002 0.000 2.616 263 G HA2 0.381 4.341 3.960 -0.000 0.000 0.268 263 G HA3 0.381 4.341 3.960 -0.000 0.000 0.268 263 G C 0.141 175.048 174.900 0.011 0.000 1.213 263 G CA 0.125 45.228 45.100 0.005 0.000 0.926 263 G HN 0.066 nan 8.290 nan 0.000 0.523 264 T N -3.705 110.862 114.554 0.022 0.000 2.838 264 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 264 T C 1.214 175.947 174.700 0.055 0.000 1.113 264 T CA -0.160 61.960 62.100 0.032 0.000 1.008 264 T CB 1.301 70.187 68.868 0.030 0.000 1.259 264 T HN 0.273 nan 8.240 nan 0.000 0.520 265 V N 1.327 121.287 119.914 0.077 0.000 2.278 265 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 265 V C 2.930 179.106 176.094 0.136 0.000 1.062 265 V CA 2.718 65.097 62.300 0.132 0.000 1.038 265 V CB -1.521 30.402 31.823 0.166 0.000 0.646 265 V HN 1.118 nan 8.190 nan 0.000 0.447 266 G N 0.007 108.862 108.800 0.091 0.000 2.432 266 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.219 266 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.219 266 G C 1.817 176.754 174.900 0.061 0.000 1.135 266 G CA 1.373 46.515 45.100 0.069 0.000 0.767 266 G HN 0.671 nan 8.290 nan 0.000 0.550 267 S N 0.239 115.972 115.700 0.055 0.000 2.383 267 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 267 S C 2.269 176.902 174.600 0.056 0.000 1.026 267 S CA 1.188 59.415 58.200 0.044 0.000 0.981 267 S CB -0.421 62.797 63.200 0.030 0.000 0.818 267 S HN 0.102 nan 8.310 nan 0.000 0.472 268 V N 2.460 122.420 119.914 0.077 0.000 2.295 268 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 268 V C 2.469 178.648 176.094 0.142 0.000 1.049 268 V CA 1.887 64.244 62.300 0.096 0.000 1.024 268 V CB -0.802 31.080 31.823 0.099 0.000 0.648 268 V HN 0.475 nan 8.190 nan 0.000 0.447 269 I N 0.394 121.063 120.570 0.166 0.000 2.163 269 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 269 I C 2.648 178.799 176.117 0.057 0.000 1.085 269 I CA 1.729 63.090 61.300 0.101 0.000 1.347 269 I CB -0.565 37.414 38.000 -0.034 0.000 1.044 269 I HN 0.316 nan 8.210 nan 0.000 0.408 270 A N 0.257 123.103 122.820 0.044 0.000 1.898 270 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 270 A C 1.930 179.535 177.584 0.035 0.000 1.181 270 A CA 1.957 54.010 52.037 0.027 0.000 0.620 270 A CB -0.566 18.448 19.000 0.024 0.000 0.819 270 A HN 0.341 nan 8.150 nan 0.000 0.442 271 D N -0.128 120.300 120.400 0.046 0.000 2.123 271 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 271 D C 1.873 178.210 176.300 0.063 0.000 0.992 271 D CA 0.787 54.815 54.000 0.046 0.000 0.833 271 D CB -0.336 40.487 40.800 0.038 0.000 0.954 271 D HN 0.294 nan 8.370 nan 0.000 0.455 272 L N 0.864 122.139 121.223 0.087 0.000 2.017 272 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 272 L C 2.192 179.152 176.870 0.150 0.000 1.073 272 L CA 1.264 56.176 54.840 0.121 0.000 0.745 272 L CB -0.642 41.511 42.059 0.156 0.000 0.894 272 L HN -0.056 nan 8.230 nan 0.000 0.432 273 V N 0.483 120.458 119.914 0.102 0.000 2.407 273 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 273 V C 2.621 178.707 176.094 -0.013 0.000 1.055 273 V CA 1.925 64.245 62.300 0.034 0.000 1.049 273 V CB -0.592 31.174 31.823 -0.096 0.000 0.662 273 V HN 0.569 nan 8.190 nan 0.000 0.455 274 E N 0.704 120.913 120.200 0.015 0.000 2.077 274 E HA -0.303 4.046 4.350 -0.000 0.000 0.193 274 E C 2.330 178.967 176.600 0.061 0.000 0.989 274 E CA 1.590 58.005 56.400 0.024 0.000 0.800 274 E CB -0.144 29.574 29.700 0.030 0.000 0.746 274 E HN 0.452 nan 8.360 nan 0.000 0.452 275 R N 0.725 121.285 120.500 0.100 0.000 2.092 275 R HA -0.018 4.321 4.340 -0.000 0.000 0.231 275 R C 2.070 178.512 176.300 0.238 0.000 1.119 275 R CA 1.663 57.854 56.100 0.151 0.000 0.970 275 R CB -0.760 29.620 30.300 0.134 0.000 0.864 275 R HN 0.248 nan 8.270 nan 0.000 0.440 276 A N 0.639 123.617 122.820 0.262 0.000 1.902 276 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 276 A C 2.051 179.640 177.584 0.008 0.000 1.181 276 A CA 1.546 53.679 52.037 0.160 0.000 0.623 276 A CB -0.726 18.424 19.000 0.250 0.000 0.818 276 A HN 0.379 nan 8.150 nan 0.000 0.443 277 L N 0.392 121.617 121.223 0.003 0.000 2.056 277 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 277 L C 2.454 179.339 176.870 0.024 0.000 1.078 277 L CA 2.655 57.492 54.840 -0.006 0.000 0.749 277 L CB -0.598 41.461 42.059 0.001 0.000 0.901 277 L HN 0.661 nan 8.230 nan 0.000 0.433 278 E N -0.974 119.256 120.200 0.049 0.000 2.110 278 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 278 E C 0.974 177.610 176.600 0.061 0.000 0.988 278 E CA 1.612 58.047 56.400 0.057 0.000 0.804 278 E CB -0.241 29.498 29.700 0.065 0.000 0.745 278 E HN 0.509 nan 8.360 nan 0.000 0.458 279 D N -0.270 120.177 120.400 0.079 0.000 2.349 279 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 279 D C 1.026 177.327 176.300 0.002 0.000 1.029 279 D CA 1.026 55.072 54.000 0.076 0.000 0.879 279 D CB 0.364 41.272 40.800 0.180 0.000 0.906 279 D HN 0.449 nan 8.370 nan 0.000 0.528 280 G N 0.156 108.943 108.800 -0.021 0.000 2.143 280 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.248 280 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.248 280 G C 1.163 176.008 174.900 -0.092 0.000 0.991 280 G CA 0.434 45.510 45.100 -0.040 0.000 0.689 280 G HN 0.324 nan 8.290 nan 0.000 0.522 281 V N 0.676 120.490 119.914 -0.166 0.000 2.407 281 V HA 0.216 4.336 4.120 -0.000 0.000 0.245 281 V C 1.761 177.766 176.094 -0.148 0.000 1.041 281 V CA 1.969 64.126 62.300 -0.238 0.000 1.040 281 V CB -0.267 31.217 31.823 -0.564 0.000 0.671 281 V HN 0.759 nan 8.190 nan 0.000 0.455 282 I N -0.726 119.757 120.570 -0.145 0.000 3.023 282 I HA 0.727 4.897 4.170 -0.000 0.000 0.312 282 I C -0.811 175.281 176.117 -0.043 0.000 1.056 282 I CA -1.012 60.193 61.300 -0.158 0.000 1.033 282 I CB 2.304 40.100 38.000 -0.339 0.000 1.233 282 I HN 0.203 nan 8.210 nan 0.000 0.462 283 K N 1.599 122.007 120.400 0.014 0.000 2.568 283 K HA 0.546 4.865 4.320 -0.000 0.000 0.273 283 K C -1.817 174.774 176.600 -0.015 0.000 0.951 283 K CA -0.943 55.368 56.287 0.041 0.000 0.854 283 K CB 1.884 34.372 32.500 -0.021 0.000 1.424 283 K HN 0.404 nan 8.250 nan 0.000 0.427 284 V N 2.406 122.231 119.914 -0.148 0.000 2.529 284 V HA -0.012 4.107 4.120 -0.000 0.000 0.292 284 V C 1.214 177.179 176.094 -0.216 0.000 1.028 284 V CA 0.346 62.420 62.300 -0.377 0.000 1.074 284 V CB 0.762 32.352 31.823 -0.389 0.000 0.958 284 V HN 1.033 nan 8.190 nan 0.000 0.481 285 E N 4.212 124.287 120.200 -0.209 0.000 2.307 285 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 285 E C 0.645 177.177 176.600 -0.113 0.000 0.975 285 E CA 0.201 56.523 56.400 -0.130 0.000 0.878 285 E CB 0.539 30.175 29.700 -0.107 0.000 0.845 285 E HN 0.673 nan 8.360 nan 0.000 0.488 286 K N 0.299 120.617 120.400 -0.136 0.000 2.572 286 K HA 0.151 4.470 4.320 -0.000 0.000 0.263 286 K C -1.731 174.809 176.600 -0.100 0.000 0.932 286 K CA -0.632 55.601 56.287 -0.091 0.000 0.838 286 K CB 1.682 34.149 32.500 -0.054 0.000 1.366 286 K HN -0.169 nan 8.250 nan 0.000 0.425 287 E N 4.167 124.327 120.200 -0.066 0.000 2.151 287 E HA 0.314 4.663 4.350 -0.000 0.000 0.275 287 E C -0.257 176.345 176.600 0.004 0.000 0.936 287 E CA -0.502 55.869 56.400 -0.048 0.000 0.777 287 E CB 1.653 31.322 29.700 -0.051 0.000 1.108 287 E HN 0.481 nan 8.360 nan 0.000 0.401 288 L N 0.615 121.876 121.223 0.064 0.000 2.874 288 L HA 0.340 4.679 4.340 -0.000 0.000 0.229 288 L C 0.636 177.541 176.870 0.058 0.000 1.200 288 L CA -0.684 54.195 54.840 0.066 0.000 0.976 288 L CB 0.397 42.511 42.059 0.091 0.000 1.887 288 L HN 0.334 nan 8.230 nan 0.000 0.543 289 T N 0.764 115.344 114.554 0.044 0.000 2.750 289 T HA 0.040 4.390 4.350 -0.000 0.000 0.286 289 T C -0.484 174.261 174.700 0.074 0.000 0.911 289 T CA -0.083 62.040 62.100 0.038 0.000 1.130 289 T CB -0.311 68.566 68.868 0.015 0.000 0.873 289 T HN 0.536 nan 8.240 nan 0.000 0.536 290 D N 1.660 122.100 120.400 0.066 0.000 2.751 290 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 290 D C -0.553 175.839 176.300 0.153 0.000 1.149 290 D CA 1.133 55.179 54.000 0.077 0.000 0.682 290 D CB -1.300 39.538 40.800 0.064 0.000 1.068 290 D HN 0.757 nan 8.370 nan 0.000 0.429 291 Y N -0.386 119.901 120.300 -0.021 0.000 2.348 291 Y HA 0.282 4.832 4.550 -0.001 0.000 0.321 291 Y C -1.005 174.855 175.900 -0.066 0.000 1.163 291 Y CA -0.929 57.160 58.100 -0.018 0.000 1.070 291 Y CB 1.156 39.617 38.460 0.001 0.000 1.250 291 Y HN -0.259 nan 8.280 nan 0.000 0.425 292 K N 5.403 125.523 120.400 -0.466 0.000 2.248 292 K HA 0.547 4.867 4.320 -0.000 0.000 0.281 292 K C -1.101 175.135 176.600 -0.607 0.000 1.054 292 K CA -0.839 55.144 56.287 -0.507 0.000 0.903 292 K CB 1.702 33.812 32.500 -0.651 0.000 1.077 292 K HN 0.372 nan 8.250 nan 0.000 0.474 293 V N 4.948 124.668 119.914 -0.323 0.000 2.385 293 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 293 V C -0.515 175.387 176.094 -0.319 0.000 1.043 293 V CA -0.653 61.557 62.300 -0.150 0.000 0.906 293 V CB -0.407 31.416 31.823 0.001 0.000 0.995 293 V HN 0.538 nan 8.190 nan 0.000 0.467 294 Y N 2.816 123.008 120.300 -0.180 0.000 2.307 294 Y HA 0.690 5.239 4.550 -0.000 0.000 0.324 294 Y C 0.932 176.682 175.900 -0.251 0.000 1.238 294 Y CA 0.141 58.098 58.100 -0.239 0.000 1.280 294 Y CB 1.569 39.831 38.460 -0.331 0.000 1.248 294 Y HN 0.710 nan 8.280 nan 0.000 0.508 295 G N -0.176 108.569 108.800 -0.092 0.000 2.658 295 G HA2 0.571 4.531 3.960 -0.000 0.000 0.292 295 G HA3 0.571 4.531 3.960 -0.000 0.000 0.292 295 G C -1.450 173.352 174.900 -0.163 0.000 1.320 295 G CA -0.789 44.230 45.100 -0.135 0.000 0.933 295 G HN 0.551 nan 8.290 nan 0.000 0.476 296 T N -1.317 113.148 114.554 -0.148 0.000 2.932 296 T HA 0.422 4.771 4.350 -0.000 0.000 0.318 296 T C -0.762 173.896 174.700 -0.068 0.000 1.265 296 T CA -0.177 61.851 62.100 -0.119 0.000 1.036 296 T CB 1.872 70.655 68.868 -0.142 0.000 1.209 296 T HN 0.596 nan 8.240 nan 0.000 0.484 297 D N 1.732 122.104 120.400 -0.048 0.000 2.363 297 D HA 0.200 4.840 4.640 -0.000 0.000 0.214 297 D C -0.013 176.278 176.300 -0.015 0.000 1.093 297 D CA -0.055 53.926 54.000 -0.032 0.000 0.837 297 D CB 0.429 41.212 40.800 -0.027 0.000 0.948 297 D HN 0.405 nan 8.370 nan 0.000 0.507 298 D N 0.506 120.904 120.400 -0.003 0.000 2.429 298 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 298 D C 1.177 177.523 176.300 0.076 0.000 1.257 298 D CA -0.439 53.573 54.000 0.021 0.000 0.890 298 D CB 0.423 41.227 40.800 0.006 0.000 1.267 298 D HN -0.050 nan 8.370 nan 0.000 0.521 299 L N 1.485 122.762 121.223 0.091 0.000 2.042 299 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 299 L C 2.459 179.473 176.870 0.239 0.000 1.076 299 L CA 1.677 56.639 54.840 0.203 0.000 0.749 299 L CB -0.202 41.944 42.059 0.145 0.000 0.893 299 L HN 0.397 nan 8.230 nan 0.000 0.432 300 A N -0.785 122.123 122.820 0.147 0.000 1.940 300 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 300 A C 2.208 179.823 177.584 0.052 0.000 1.176 300 A CA 2.164 54.258 52.037 0.094 0.000 0.631 300 A CB -0.442 18.582 19.000 0.041 0.000 0.814 300 A HN 0.391 nan 8.150 nan 0.000 0.446 301 M N -1.202 118.428 119.600 0.050 0.000 2.236 301 M HA 0.005 4.484 4.480 -0.000 0.000 0.266 301 M C 1.885 178.181 176.300 -0.006 0.000 1.070 301 M CA 1.202 56.501 55.300 -0.001 0.000 1.137 301 M CB -0.545 32.030 32.600 -0.042 0.000 1.378 301 M HN 0.691 nan 8.290 nan 0.000 0.426 302 W N 0.745 121.973 121.300 -0.120 0.000 2.338 302 W HA -0.315 4.345 4.660 -0.000 0.000 0.304 302 W C 1.712 178.216 176.519 -0.025 0.000 1.212 302 W CA 1.898 59.182 57.345 -0.101 0.000 1.264 302 W CB -0.724 28.697 29.460 -0.066 0.000 1.142 302 W HN 0.425 nan 8.180 nan 0.000 0.512 303 N N 1.095 119.632 118.700 -0.272 0.000 2.120 303 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 303 N C 1.989 177.282 175.510 -0.361 0.000 1.024 303 N CA 2.898 55.666 53.050 -0.470 0.000 0.852 303 N CB -0.794 37.466 38.487 -0.378 0.000 1.003 303 N HN 0.135 nan 8.380 nan 0.000 0.424 304 A N -0.752 121.978 122.820 -0.151 0.000 1.902 304 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 304 A C 1.970 179.485 177.584 -0.115 0.000 1.181 304 A CA 1.129 53.142 52.037 -0.040 0.000 0.623 304 A CB -1.119 17.893 19.000 0.020 0.000 0.818 304 A HN 0.449 nan 8.150 nan 0.000 0.443 305 Y N -0.019 120.042 120.300 -0.399 0.000 2.128 305 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 305 Y C 2.954 178.658 175.900 -0.326 0.000 1.154 305 Y CA 0.832 58.729 58.100 -0.338 0.000 1.149 305 Y CB -0.794 37.533 38.460 -0.221 0.000 0.976 305 Y HN 0.326 nan 8.280 nan 0.000 0.505 306 A N -0.393 122.167 122.820 -0.432 0.000 1.969 306 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 306 A C 2.429 179.907 177.584 -0.177 0.000 1.169 306 A CA 1.610 53.400 52.037 -0.411 0.000 0.635 306 A CB -1.118 17.360 19.000 -0.871 0.000 0.810 306 A HN 0.394 nan 8.150 nan 0.000 0.445 307 A N -0.123 122.580 122.820 -0.195 0.000 1.930 307 A HA 0.220 4.539 4.320 -0.000 0.000 0.217 307 A C 2.474 179.999 177.584 -0.098 0.000 1.175 307 A CA 1.833 53.813 52.037 -0.094 0.000 0.627 307 A CB -0.901 18.145 19.000 0.077 0.000 0.815 307 A HN 0.960 nan 8.150 nan 0.000 0.443 308 A N -0.314 122.459 122.820 -0.079 0.000 1.877 308 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 308 A C 2.438 179.942 177.584 -0.133 0.000 1.186 308 A CA 1.905 53.898 52.037 -0.073 0.000 0.620 308 A CB -1.466 17.497 19.000 -0.062 0.000 0.822 308 A HN 0.742 nan 8.150 nan 0.000 0.443 309 G N -0.124 108.597 108.800 -0.133 0.000 2.440 309 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 309 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 309 G C 1.500 176.085 174.900 -0.526 0.000 1.154 309 G CA 1.326 46.353 45.100 -0.123 0.000 0.767 309 G HN 0.511 nan 8.290 nan 0.000 0.552 310 L N 0.078 120.799 121.223 -0.836 0.000 2.017 310 L HA 0.037 4.376 4.340 -0.000 0.000 0.208 310 L C 2.687 179.281 176.870 -0.461 0.000 1.073 310 L CA 2.523 56.729 54.840 -1.056 0.000 0.745 310 L CB -0.458 41.202 42.059 -0.666 0.000 0.894 310 L HN 0.279 nan 8.230 nan 0.000 0.432 311 M N -0.177 119.262 119.600 -0.267 0.000 2.117 311 M HA -0.100 4.379 4.480 -0.000 0.000 0.262 311 M C 2.183 178.403 176.300 -0.134 0.000 1.065 311 M CA 2.121 57.331 55.300 -0.149 0.000 1.114 311 M CB -0.783 31.762 32.600 -0.093 0.000 1.361 311 M HN 0.305 nan 8.290 nan 0.000 0.408 312 A N -0.242 122.490 122.820 -0.146 0.000 1.902 312 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 312 A C 2.387 179.913 177.584 -0.096 0.000 1.181 312 A CA 2.049 54.021 52.037 -0.109 0.000 0.623 312 A CB -1.465 17.479 19.000 -0.093 0.000 0.818 312 A HN 0.667 nan 8.150 nan 0.000 0.443 313 A N -1.070 121.670 122.820 -0.132 0.000 1.972 313 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 313 A C 2.283 179.842 177.584 -0.041 0.000 1.169 313 A CA 2.301 54.301 52.037 -0.062 0.000 0.635 313 A CB -1.159 17.813 19.000 -0.047 0.000 0.810 313 A HN 0.437 nan 8.150 nan 0.000 0.446 314 T N -0.148 114.365 114.554 -0.068 0.000 2.737 314 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 314 T C 1.971 176.660 174.700 -0.018 0.000 1.038 314 T CA 1.742 63.826 62.100 -0.027 0.000 1.144 314 T CB -0.290 68.559 68.868 -0.032 0.000 0.866 314 T HN 0.454 nan 8.240 nan 0.000 0.434 315 M N 0.541 120.119 119.600 -0.037 0.000 2.065 315 M HA -0.123 4.356 4.480 -0.000 0.000 0.259 315 M C 2.466 178.746 176.300 -0.033 0.000 1.069 315 M CA 1.430 56.708 55.300 -0.037 0.000 1.110 315 M CB -0.657 31.907 32.600 -0.061 0.000 1.328 315 M HN 0.083 nan 8.290 nan 0.000 0.405 316 V N 0.707 120.599 119.914 -0.036 0.000 2.287 316 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 316 V C 2.075 178.165 176.094 -0.006 0.000 1.053 316 V CA 2.282 64.567 62.300 -0.024 0.000 1.027 316 V CB -0.885 30.926 31.823 -0.019 0.000 0.646 316 V HN 0.519 nan 8.190 nan 0.000 0.447 317 N N -0.468 118.235 118.700 0.005 0.000 2.220 317 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 317 N C 1.834 177.355 175.510 0.018 0.000 1.023 317 N CA 1.119 54.180 53.050 0.019 0.000 0.856 317 N CB -0.118 38.391 38.487 0.037 0.000 0.997 317 N HN 0.333 nan 8.380 nan 0.000 0.429 318 Q N -0.581 119.230 119.800 0.018 0.000 2.311 318 Q HA 0.238 4.578 4.340 -0.000 0.000 0.203 318 Q C 1.808 177.816 176.000 0.014 0.000 0.954 318 Q CA 1.110 56.927 55.803 0.023 0.000 0.885 318 Q CB -0.619 28.138 28.738 0.032 0.000 0.963 318 Q HN 0.453 nan 8.270 nan 0.000 0.471 319 G N -0.037 108.765 108.800 0.003 0.000 2.394 319 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 319 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 319 G C 1.456 176.354 174.900 -0.003 0.000 1.165 319 G CA 0.695 45.793 45.100 -0.004 0.000 0.784 319 G HN 0.436 nan 8.290 nan 0.000 0.535 320 A N 1.218 124.037 122.820 -0.002 0.000 1.908 320 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 320 A C 2.704 180.291 177.584 0.005 0.000 1.181 320 A CA 2.311 54.348 52.037 -0.000 0.000 0.627 320 A CB -0.677 18.324 19.000 0.001 0.000 0.818 320 A HN 0.801 nan 8.150 nan 0.000 0.445 321 A N -1.958 120.868 122.820 0.010 0.000 2.167 321 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 321 A C 1.113 178.705 177.584 0.013 0.000 1.151 321 A CA 0.586 52.631 52.037 0.013 0.000 0.735 321 A CB -0.183 18.828 19.000 0.018 0.000 0.802 321 A HN 0.379 nan 8.150 nan 0.000 0.467 322 R N -1.890 118.617 120.500 0.012 0.000 3.502 322 R HA -0.217 4.123 4.340 -0.000 0.000 0.266 322 R C -0.049 176.262 176.300 0.018 0.000 1.077 322 R CA 0.971 57.078 56.100 0.013 0.000 0.718 322 R CB -2.864 27.442 30.300 0.010 0.000 1.120 322 R HN 1.157 nan 8.270 nan 0.000 0.457 323 A N -1.373 121.461 122.820 0.023 0.000 2.459 323 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 323 A C 0.665 178.272 177.584 0.037 0.000 1.039 323 A CA 0.047 52.100 52.037 0.028 0.000 0.698 323 A CB 1.707 20.722 19.000 0.025 0.000 1.261 323 A HN 0.181 nan 8.150 nan 0.000 0.405 324 A N 1.379 124.226 122.820 0.045 0.000 2.072 324 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 324 A C 1.853 179.476 177.584 0.065 0.000 1.156 324 A CA 1.290 53.365 52.037 0.063 0.000 0.701 324 A CB -0.497 18.551 19.000 0.080 0.000 0.816 324 A HN 1.019 nan 8.150 nan 0.000 0.458 325 Q N -0.505 119.321 119.800 0.044 0.000 2.217 325 Q HA -0.167 4.172 4.340 -0.000 0.000 0.209 325 Q C 1.633 177.655 176.000 0.037 0.000 0.988 325 Q CA 1.780 57.593 55.803 0.018 0.000 0.878 325 Q CB -0.878 27.857 28.738 -0.005 0.000 0.909 325 Q HN 0.427 nan 8.270 nan 0.000 0.424 326 G N 0.967 109.799 108.800 0.053 0.000 2.848 326 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.208 326 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.208 326 G C 1.290 176.216 174.900 0.044 0.000 1.152 326 G CA 0.347 45.480 45.100 0.055 0.000 0.789 326 G HN 0.274 nan 8.290 nan 0.000 0.531 327 V N 1.826 121.771 119.914 0.052 0.000 2.594 327 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 327 V C 3.016 179.156 176.094 0.077 0.000 1.069 327 V CA 2.875 65.229 62.300 0.091 0.000 1.082 327 V CB -0.315 31.606 31.823 0.163 0.000 0.680 327 V HN 0.523 nan 8.190 nan 0.000 0.469 328 S N -1.022 114.611 115.700 -0.112 0.000 2.383 328 S HA -0.203 4.266 4.470 -0.000 0.000 0.227 328 S C 2.192 176.745 174.600 -0.078 0.000 1.026 328 S CA 1.864 59.880 58.200 -0.307 0.000 0.981 328 S CB -0.752 61.883 63.200 -0.940 0.000 0.818 328 S HN 0.624 nan 8.310 nan 0.000 0.472 329 S N 1.427 117.121 115.700 -0.009 0.000 2.355 329 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 329 S C 1.980 176.689 174.600 0.182 0.000 1.031 329 S CA 1.882 60.161 58.200 0.132 0.000 0.993 329 S CB -1.236 62.046 63.200 0.136 0.000 0.859 329 S HN 0.730 nan 8.310 nan 0.000 0.453 330 T N 2.717 117.349 114.554 0.129 0.000 2.720 330 T HA -0.011 4.338 4.350 -0.000 0.000 0.268 330 T C 1.731 176.503 174.700 0.120 0.000 1.037 330 T CA 1.360 63.544 62.100 0.139 0.000 1.144 330 T CB -0.413 68.508 68.868 0.088 0.000 0.864 330 T HN 0.302 nan 8.240 nan 0.000 0.444 331 L N 0.068 121.340 121.223 0.081 0.000 2.131 331 L HA 0.008 4.347 4.340 -0.000 0.000 0.210 331 L C 2.355 179.239 176.870 0.023 0.000 1.092 331 L CA 0.848 55.729 54.840 0.069 0.000 0.759 331 L CB -0.339 41.787 42.059 0.113 0.000 0.903 331 L HN 0.260 nan 8.230 nan 0.000 0.435 332 L N -1.854 119.323 121.223 -0.077 0.000 2.034 332 L HA -0.186 4.154 4.340 -0.000 0.000 0.203 332 L C 2.348 178.986 176.870 -0.388 0.000 1.074 332 L CA 1.223 55.874 54.840 -0.315 0.000 0.748 332 L CB -0.158 41.544 42.059 -0.595 0.000 0.905 332 L HN 0.114 nan 8.230 nan 0.000 0.439 333 Y N -2.062 118.294 120.300 0.092 0.000 2.420 333 Y HA -0.210 4.339 4.550 -0.000 0.000 0.292 333 Y C 2.241 178.207 175.900 0.109 0.000 1.119 333 Y CA 1.036 59.187 58.100 0.086 0.000 1.229 333 Y CB -0.728 37.766 38.460 0.058 0.000 1.026 333 Y HN 0.204 nan 8.280 nan 0.000 0.554 334 Y N 1.403 121.764 120.300 0.101 0.000 2.114 334 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 334 Y C 2.028 177.954 175.900 0.043 0.000 1.165 334 Y CA 1.973 60.113 58.100 0.066 0.000 1.148 334 Y CB -0.396 38.080 38.460 0.027 0.000 0.972 334 Y HN 0.077 nan 8.280 nan 0.000 0.504 335 N N 0.083 118.849 118.700 0.111 0.000 2.171 335 N HA -0.161 4.578 4.740 -0.000 0.000 0.184 335 N C 1.516 177.016 175.510 -0.016 0.000 1.021 335 N CA 1.493 54.552 53.050 0.015 0.000 0.854 335 N CB -0.635 37.883 38.487 0.051 0.000 0.994 335 N HN 0.460 nan 8.380 nan 0.000 0.426 336 D N 1.244 121.655 120.400 0.019 0.000 2.092 336 D HA -0.077 4.563 4.640 -0.000 0.000 0.193 336 D C 2.182 178.605 176.300 0.206 0.000 0.994 336 D CA 0.830 54.905 54.000 0.124 0.000 0.828 336 D CB -0.164 40.716 40.800 0.133 0.000 0.963 336 D HN 0.121 nan 8.370 nan 0.000 0.450 337 L N 0.126 121.442 121.223 0.155 0.000 2.046 337 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 337 L C 2.651 179.554 176.870 0.055 0.000 1.077 337 L CA 0.674 55.598 54.840 0.140 0.000 0.747 337 L CB -0.282 41.827 42.059 0.084 0.000 0.896 337 L HN 0.165 nan 8.230 nan 0.000 0.432 338 I N -0.470 120.043 120.570 -0.096 0.000 2.614 338 I HA -0.251 3.919 4.170 -0.000 0.000 0.258 338 I C 2.256 178.367 176.117 -0.010 0.000 1.189 338 I CA 1.143 62.380 61.300 -0.106 0.000 1.462 338 I CB 0.097 37.920 38.000 -0.296 0.000 1.092 338 I HN 0.334 nan 8.210 nan 0.000 0.442 339 E N 0.061 120.220 120.200 -0.069 0.000 2.072 339 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 339 E C 1.851 178.272 176.600 -0.298 0.000 0.982 339 E CA 1.144 57.416 56.400 -0.213 0.000 0.803 339 E CB -0.062 29.397 29.700 -0.402 0.000 0.755 339 E HN 0.439 nan 8.360 nan 0.000 0.453 340 F N 0.885 120.896 119.950 0.101 0.000 2.558 340 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 340 F C 2.261 178.194 175.800 0.222 0.000 1.119 340 F CA 0.665 58.751 58.000 0.143 0.000 1.451 340 F CB 0.054 39.112 39.000 0.096 0.000 1.091 340 F HN -0.030 nan 8.300 nan 0.000 0.563 341 E N 0.281 120.618 120.200 0.228 0.000 2.216 341 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 341 E C 1.886 178.527 176.600 0.069 0.000 0.988 341 E CA 1.764 58.249 56.400 0.141 0.000 0.834 341 E CB -0.111 29.621 29.700 0.055 0.000 0.772 341 E HN 0.347 nan 8.360 nan 0.000 0.479 342 T N -5.780 108.818 114.554 0.073 0.000 2.980 342 T HA 0.330 4.679 4.350 -0.000 0.000 0.252 342 T C 1.548 176.315 174.700 0.112 0.000 0.962 342 T CA 0.377 62.505 62.100 0.046 0.000 0.932 342 T CB 0.400 69.170 68.868 -0.164 0.000 1.188 342 T HN 0.283 nan 8.240 nan 0.000 0.500 343 G N 1.609 110.465 108.800 0.093 0.000 2.159 343 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.256 343 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.256 343 G C -0.153 174.721 174.900 -0.043 0.000 0.977 343 G CA 0.380 45.512 45.100 0.054 0.000 0.652 343 G HN 0.670 nan 8.290 nan 0.000 0.531 344 L N 1.505 122.680 121.223 -0.079 0.000 2.334 344 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 344 L C -1.618 175.309 176.870 0.095 0.000 1.018 344 L CA -2.603 52.190 54.840 -0.079 0.000 0.811 344 L CB 1.636 43.449 42.059 -0.410 0.000 1.271 344 L HN -0.101 nan 8.230 nan 0.000 0.443 345 P HA 0.061 nan 4.420 nan 0.000 0.268 345 P C -0.577 176.918 177.300 0.325 0.000 1.205 345 P CA -0.317 62.916 63.100 0.223 0.000 0.771 345 P CB 0.931 32.797 31.700 0.276 0.000 0.858 346 S N 1.667 117.454 115.700 0.144 0.000 2.640 346 S HA 0.206 4.675 4.470 -0.000 0.000 0.262 346 S C 0.424 174.964 174.600 -0.100 0.000 1.232 346 S CA -0.791 57.434 58.200 0.041 0.000 0.988 346 S CB -0.300 62.900 63.200 0.000 0.000 1.034 346 S HN 0.272 nan 8.310 nan 0.000 0.569 347 V N 2.145 121.938 119.914 -0.201 0.000 2.617 347 V HA 0.075 4.195 4.120 -0.000 0.000 0.304 347 V C 0.740 176.513 176.094 -0.535 0.000 1.040 347 V CA 1.264 63.316 62.300 -0.414 0.000 1.149 347 V CB -0.614 31.033 31.823 -0.293 0.000 0.914 347 V HN 1.077 nan 8.190 nan 0.000 0.487 348 D N 4.609 124.422 120.400 -0.978 0.000 2.870 348 D HA -0.254 4.385 4.640 -0.000 0.000 0.228 348 D C 0.114 176.048 176.300 -0.609 0.000 1.147 348 D CA 0.761 54.160 54.000 -1.002 0.000 0.757 348 D CB -0.982 39.455 40.800 -0.605 0.000 1.091 348 D HN 0.646 nan 8.370 nan 0.000 0.429 349 F N -2.171 117.696 119.950 -0.139 0.000 3.090 349 F HA -0.165 4.362 4.527 -0.000 0.000 0.282 349 F C 1.881 177.657 175.800 -0.041 0.000 0.923 349 F CA 1.777 59.745 58.000 -0.054 0.000 0.977 349 F CB -1.927 37.060 39.000 -0.020 0.000 0.954 349 F HN 0.470 nan 8.300 nan 0.000 0.695 350 G N -1.443 107.378 108.800 0.034 0.000 2.232 350 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.226 350 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.226 350 G C 1.235 176.136 174.900 0.001 0.000 0.996 350 G CA 0.183 45.295 45.100 0.022 0.000 0.626 350 G HN 0.485 nan 8.290 nan 0.000 0.509 351 K N 0.454 120.845 120.400 -0.014 0.000 2.148 351 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 351 K C 2.468 179.082 176.600 0.024 0.000 1.050 351 K CA 1.360 57.657 56.287 0.016 0.000 0.942 351 K CB -0.109 32.407 32.500 0.027 0.000 0.724 351 K HN 0.333 nan 8.250 nan 0.000 0.446 352 V N 1.768 121.673 119.914 -0.015 0.000 2.287 352 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 352 V C 2.335 178.442 176.094 0.021 0.000 1.053 352 V CA 1.976 64.286 62.300 0.015 0.000 1.027 352 V CB -0.443 31.380 31.823 -0.000 0.000 0.646 352 V HN 0.400 nan 8.190 nan 0.000 0.447 353 E N 0.250 120.448 120.200 -0.004 0.000 2.085 353 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 353 E C 2.278 178.867 176.600 -0.020 0.000 0.994 353 E CA 1.474 57.858 56.400 -0.027 0.000 0.801 353 E CB -0.472 29.207 29.700 -0.035 0.000 0.743 353 E HN 0.587 nan 8.360 nan 0.000 0.453 354 G N -0.287 108.511 108.800 -0.003 0.000 2.421 354 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 354 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 354 G C 1.623 176.534 174.900 0.018 0.000 1.171 354 G CA 1.276 46.370 45.100 -0.010 0.000 0.775 354 G HN 0.270 nan 8.290 nan 0.000 0.543 355 T N 1.793 116.389 114.554 0.069 0.000 2.699 355 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 355 T C 2.785 177.588 174.700 0.171 0.000 1.036 355 T CA 1.699 63.889 62.100 0.150 0.000 1.147 355 T CB -0.412 68.546 68.868 0.151 0.000 0.862 355 T HN 0.384 nan 8.240 nan 0.000 0.446 356 A N 0.786 123.684 122.820 0.130 0.000 1.933 356 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 356 A C 2.590 180.222 177.584 0.079 0.000 1.175 356 A CA 1.276 53.400 52.037 0.144 0.000 0.628 356 A CB -0.962 18.061 19.000 0.039 0.000 0.814 356 A HN 0.364 nan 8.150 nan 0.000 0.444 357 V N -0.225 119.710 119.914 0.034 0.000 2.261 357 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 357 V C 2.810 178.974 176.094 0.115 0.000 1.047 357 V CA 2.166 64.478 62.300 0.019 0.000 1.015 357 V CB -1.351 30.461 31.823 -0.019 0.000 0.642 357 V HN 0.603 nan 8.190 nan 0.000 0.446 358 G N -1.186 107.724 108.800 0.182 0.000 2.403 358 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 358 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 358 G C 1.527 176.715 174.900 0.479 0.000 1.154 358 G CA 0.802 46.127 45.100 0.374 0.000 0.784 358 G HN 0.454 nan 8.290 nan 0.000 0.538 359 F N 2.693 122.715 119.950 0.120 0.000 2.134 359 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 359 F C 2.737 178.547 175.800 0.017 0.000 1.097 359 F CA 1.452 59.402 58.000 -0.084 0.000 1.264 359 F CB -0.655 38.190 39.000 -0.259 0.000 1.001 359 F HN 0.157 nan 8.300 nan 0.000 0.479 360 S N 0.855 116.467 115.700 -0.148 0.000 2.359 360 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 360 S C 1.871 176.550 174.600 0.133 0.000 1.038 360 S CA 1.706 59.830 58.200 -0.126 0.000 1.051 360 S CB -1.196 61.940 63.200 -0.107 0.000 0.944 360 S HN 0.558 nan 8.310 nan 0.000 0.433 361 F N 1.619 121.566 119.950 -0.005 0.000 2.095 361 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 361 F C 1.454 177.275 175.800 0.035 0.000 1.104 361 F CA 1.134 59.110 58.000 -0.039 0.000 1.232 361 F CB -0.605 38.297 39.000 -0.163 0.000 0.987 361 F HN 0.141 nan 8.300 nan 0.000 0.475 362 F N 0.391 120.337 119.950 -0.007 0.000 2.731 362 F HA 0.111 4.638 4.527 -0.000 0.000 0.304 362 F C 1.909 177.793 175.800 0.141 0.000 1.133 362 F CA 0.640 58.584 58.000 -0.093 0.000 1.380 362 F CB -0.564 38.525 39.000 0.148 0.000 1.079 362 F HN 0.140 nan 8.300 nan 0.000 0.550 363 S N -2.688 113.150 115.700 0.230 0.000 2.730 363 S HA 0.169 4.638 4.470 -0.000 0.000 0.244 363 S C 0.067 174.568 174.600 -0.166 0.000 1.022 363 S CA -0.179 58.087 58.200 0.110 0.000 1.014 363 S CB -0.486 62.706 63.200 -0.013 0.000 0.963 363 S HN 0.376 nan 8.310 nan 0.000 0.540 364 H N 1.498 120.560 119.070 -0.014 0.000 2.904 364 H HA 0.480 5.036 4.556 -0.000 0.000 0.242 364 H C 0.017 175.334 175.328 -0.019 0.000 1.193 364 H CA -0.007 56.037 56.048 -0.006 0.000 0.946 364 H CB 0.590 30.356 29.762 0.007 0.000 2.135 364 H HN 0.463 nan 8.280 nan 0.000 0.652 365 S N -0.358 115.337 115.700 -0.009 0.000 2.671 365 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 365 S C 0.828 175.336 174.600 -0.153 0.000 1.165 365 S CA -0.872 57.285 58.200 -0.071 0.000 0.822 365 S CB 0.881 63.974 63.200 -0.178 0.000 1.150 365 S HN 0.260 nan 8.310 nan 0.000 0.479 366 I N -2.002 118.384 120.570 -0.306 0.000 3.251 366 I HA 0.209 4.379 4.170 -0.000 0.000 0.277 366 I C 1.013 176.949 176.117 -0.301 0.000 1.268 366 I CA 0.499 61.596 61.300 -0.339 0.000 1.449 366 I CB -0.469 37.260 38.000 -0.451 0.000 1.083 366 I HN 0.602 nan 8.210 nan 0.000 0.464 367 Y N 2.497 122.772 120.300 -0.042 0.000 2.517 367 Y HA 0.477 5.027 4.550 -0.001 0.000 0.281 367 Y C 1.486 177.541 175.900 0.258 0.000 1.125 367 Y CA 0.442 58.600 58.100 0.098 0.000 1.283 367 Y CB 0.189 38.693 38.460 0.074 0.000 1.042 367 Y HN 0.384 nan 8.280 nan 0.000 0.547 368 G N -2.323 106.697 108.800 0.367 0.000 2.344 368 G HA2 0.406 4.366 3.960 -0.000 0.000 0.282 368 G HA3 0.406 4.366 3.960 -0.000 0.000 0.282 368 G C 0.164 175.238 174.900 0.289 0.000 1.281 368 G CA -0.193 45.097 45.100 0.317 0.000 0.877 368 G HN 0.557 nan 8.290 nan 0.000 0.494 369 G N -0.970 107.905 108.800 0.125 0.000 2.565 369 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 369 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 369 G C 1.552 176.379 174.900 -0.122 0.000 1.165 369 G CA 1.934 47.068 45.100 0.057 0.000 0.977 369 G HN 3.049 nan 8.290 nan 0.000 0.546 370 G N -2.343 106.474 108.800 0.028 0.000 2.332 370 G HA2 0.614 4.573 3.960 -0.000 0.000 0.265 370 G HA3 0.614 4.573 3.960 -0.000 0.000 0.265 370 G C 0.408 175.387 174.900 0.132 0.000 1.329 370 G CA 0.734 45.795 45.100 -0.065 0.000 0.949 370 G HN 2.281 nan 8.290 nan 0.000 0.476 371 G N -0.424 108.433 108.800 0.095 0.000 2.562 371 G HA2 0.543 4.503 3.960 -0.000 0.000 0.275 371 G HA3 0.543 4.503 3.960 -0.000 0.000 0.275 371 G C -1.125 173.993 174.900 0.363 0.000 1.196 371 G CA -0.337 44.880 45.100 0.196 0.000 0.908 371 G HN 0.419 nan 8.290 nan 0.000 0.524 372 P HA -0.032 nan 4.420 nan 0.000 0.220 372 P C 1.879 179.402 177.300 0.372 0.000 1.148 372 P CA 1.455 64.874 63.100 0.532 0.000 0.803 372 P CB 0.192 32.113 31.700 0.368 0.000 0.782 373 G N 0.246 109.167 108.800 0.202 0.000 2.534 373 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.217 373 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.217 373 G C 1.143 176.042 174.900 -0.003 0.000 1.128 373 G CA 0.396 45.548 45.100 0.087 0.000 0.784 373 G HN 0.353 nan 8.290 nan 0.000 0.542 374 I N -2.952 117.578 120.570 -0.067 0.000 3.684 374 I HA 0.441 4.611 4.170 -0.000 0.000 0.304 374 I C 0.258 176.139 176.117 -0.394 0.000 1.278 374 I CA -1.466 59.676 61.300 -0.263 0.000 1.272 374 I CB -0.518 37.278 38.000 -0.340 0.000 1.029 374 I HN -0.137 nan 8.210 nan 0.000 0.458 375 F N 2.561 122.410 119.950 -0.167 0.000 2.362 375 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 375 F C 0.623 176.309 175.800 -0.189 0.000 1.161 375 F CA -0.202 57.640 58.000 -0.264 0.000 1.085 375 F CB 0.463 39.197 39.000 -0.444 0.000 1.311 375 F HN 0.296 nan 8.300 nan 0.000 0.524 376 N N -2.204 116.537 118.700 0.068 0.000 3.227 376 N HA 0.343 5.083 4.740 -0.000 0.000 0.241 376 N C -0.087 175.429 175.510 0.009 0.000 1.480 376 N CA -0.550 52.495 53.050 -0.010 0.000 0.886 376 N CB 0.674 39.140 38.487 -0.035 0.000 1.406 376 N HN 0.525 nan 8.380 nan 0.000 0.514 377 G N -1.000 107.784 108.800 -0.027 0.000 2.744 377 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.211 377 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.211 377 G C 0.767 175.720 174.900 0.089 0.000 1.143 377 G CA 0.537 45.627 45.100 -0.018 0.000 0.788 377 G HN 0.667 nan 8.290 nan 0.000 0.534 378 N N -0.371 118.398 118.700 0.115 0.000 2.422 378 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 378 N C 0.625 176.172 175.510 0.062 0.000 1.080 378 N CA -0.276 52.876 53.050 0.170 0.000 0.893 378 N CB -0.173 38.384 38.487 0.117 0.000 0.973 378 N HN 0.255 nan 8.380 nan 0.000 0.456 379 H N 0.523 119.584 119.070 -0.015 0.000 2.764 379 H HA -0.020 4.535 4.556 -0.000 0.000 0.341 379 H C 1.304 176.609 175.328 -0.039 0.000 1.072 379 H CA 0.023 56.054 56.048 -0.028 0.000 1.444 379 H CB 0.862 30.658 29.762 0.057 0.000 1.458 379 H HN 0.102 nan 8.280 nan 0.000 0.572 380 I N 5.256 125.812 120.570 -0.024 0.000 2.315 380 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 380 I C 1.965 178.224 176.117 0.237 0.000 1.125 380 I CA 1.146 62.462 61.300 0.027 0.000 1.392 380 I CB -0.207 37.758 38.000 -0.059 0.000 1.065 380 I HN 0.478 nan 8.210 nan 0.000 0.424 381 V N -0.010 120.172 119.914 0.446 0.000 2.591 381 V HA -0.122 3.997 4.120 -0.000 0.000 0.249 381 V C 1.717 178.006 176.094 0.325 0.000 1.053 381 V CA 1.941 64.481 62.300 0.401 0.000 1.068 381 V CB -1.081 30.953 31.823 0.353 0.000 0.689 381 V HN 0.681 nan 8.190 nan 0.000 0.462 382 T N -1.769 112.875 114.554 0.149 0.000 3.296 382 T HA 0.177 4.527 4.350 -0.000 0.000 0.285 382 T C 1.228 175.889 174.700 -0.064 0.000 1.014 382 T CA -0.333 61.764 62.100 -0.005 0.000 0.920 382 T CB -0.091 68.624 68.868 -0.255 0.000 1.143 382 T HN 0.608 nan 8.240 nan 0.000 0.522 383 R N 0.048 120.406 120.500 -0.236 0.000 2.297 383 R HA 0.174 4.514 4.340 -0.000 0.000 0.197 383 R C 1.452 177.633 176.300 -0.199 0.000 0.943 383 R CA 0.143 56.141 56.100 -0.170 0.000 1.038 383 R CB -0.616 29.636 30.300 -0.081 0.000 0.957 383 R HN 0.408 nan 8.270 nan 0.000 0.484 384 H N 0.966 120.092 119.070 0.092 0.000 2.363 384 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 384 H C 0.720 176.088 175.328 0.066 0.000 1.074 384 H CA 1.166 57.263 56.048 0.081 0.000 1.354 384 H CB -0.162 29.642 29.762 0.071 0.000 1.397 384 H HN 0.172 nan 8.280 nan 0.000 0.516 385 S N 1.639 117.432 115.700 0.154 0.000 2.548 385 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 385 S C 0.502 175.171 174.600 0.113 0.000 1.315 385 S CA -0.731 57.547 58.200 0.130 0.000 1.050 385 S CB 0.607 63.882 63.200 0.125 0.000 0.918 385 S HN 0.059 nan 8.310 nan 0.000 0.497 386 K N 3.716 124.222 120.400 0.176 0.000 2.751 386 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 386 K C 1.160 177.786 176.600 0.043 0.000 1.277 386 K CA 0.498 56.867 56.287 0.137 0.000 1.226 386 K CB -0.453 32.181 32.500 0.224 0.000 1.658 386 K HN 1.039 nan 8.250 nan 0.000 0.303 387 G N 0.382 109.133 108.800 -0.082 0.000 2.195 387 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 387 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 387 G C 0.481 175.154 174.900 -0.379 0.000 0.990 387 G CA -0.473 44.456 45.100 -0.285 0.000 0.639 387 G HN 0.412 nan 8.290 nan 0.000 0.514 388 F N 0.965 120.873 119.950 -0.071 0.000 2.727 388 F HA 0.617 5.144 4.527 -0.000 0.000 0.302 388 F C 2.206 177.955 175.800 -0.086 0.000 1.097 388 F CA 1.004 58.949 58.000 -0.091 0.000 1.330 388 F CB 0.444 39.366 39.000 -0.130 0.000 1.084 388 F HN 0.350 nan 8.300 nan 0.000 0.578 389 A N -0.163 122.684 122.820 0.046 0.000 1.993 389 A HA 0.177 4.497 4.320 -0.000 0.000 0.202 389 A C 1.982 179.527 177.584 -0.064 0.000 1.461 389 A CA 0.163 52.200 52.037 0.001 0.000 0.824 389 A CB -0.364 18.635 19.000 -0.002 0.000 1.024 389 A HN 0.077 nan 8.150 nan 0.000 0.507 390 I N 0.868 121.377 120.570 -0.102 0.000 2.264 390 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 390 I C -0.751 175.310 176.117 -0.094 0.000 1.111 390 I CA 1.631 62.851 61.300 -0.133 0.000 1.382 390 I CB -1.900 36.021 38.000 -0.131 0.000 1.060 390 I HN 0.155 nan 8.210 nan 0.000 0.418 391 P HA -0.062 nan 4.420 nan 0.000 0.218 391 P C 2.002 179.277 177.300 -0.041 0.000 1.149 391 P CA 1.184 64.248 63.100 -0.060 0.000 0.817 391 P CB -0.070 31.590 31.700 -0.066 0.000 0.785 392 C N -1.236 118.042 119.300 -0.036 0.000 2.401 392 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 392 C C 2.692 177.688 174.990 0.011 0.000 1.233 392 C CA 0.746 59.754 59.018 -0.016 0.000 1.753 392 C CB -1.699 26.034 27.740 -0.012 0.000 2.029 392 C HN 0.119 nan 8.230 nan 0.000 0.478 393 V N 1.691 121.604 119.914 -0.001 0.000 2.343 393 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 393 V C 2.785 178.895 176.094 0.026 0.000 1.051 393 V CA 2.224 64.542 62.300 0.030 0.000 1.036 393 V CB -1.437 30.334 31.823 -0.087 0.000 0.654 393 V HN 0.606 nan 8.190 nan 0.000 0.451 394 A N 0.328 123.144 122.820 -0.008 0.000 1.865 394 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 394 A C 2.488 180.079 177.584 0.012 0.000 1.191 394 A CA 2.385 54.422 52.037 -0.001 0.000 0.623 394 A CB -1.033 17.956 19.000 -0.019 0.000 0.826 394 A HN 0.600 nan 8.150 nan 0.000 0.444 395 A N -0.178 122.645 122.820 0.006 0.000 1.917 395 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 395 A C 2.526 180.122 177.584 0.020 0.000 1.182 395 A CA 2.653 54.695 52.037 0.009 0.000 0.633 395 A CB -1.125 17.873 19.000 -0.003 0.000 0.819 395 A HN 1.189 nan 8.150 nan 0.000 0.448 396 A N -1.420 121.419 122.820 0.033 0.000 1.902 396 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 396 A C 2.159 179.773 177.584 0.051 0.000 1.181 396 A CA 1.919 53.984 52.037 0.047 0.000 0.623 396 A CB -0.427 18.620 19.000 0.078 0.000 0.818 396 A HN 0.426 nan 8.150 nan 0.000 0.443 397 M N -0.510 119.124 119.600 0.058 0.000 2.319 397 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 397 M C 2.397 178.723 176.300 0.042 0.000 1.068 397 M CA 1.190 56.524 55.300 0.058 0.000 1.118 397 M CB -1.275 31.362 32.600 0.062 0.000 1.395 397 M HN 0.503 nan 8.290 nan 0.000 0.435 398 A N -0.033 122.807 122.820 0.034 0.000 1.972 398 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 398 A C 2.117 179.717 177.584 0.027 0.000 1.169 398 A CA 1.205 53.260 52.037 0.030 0.000 0.635 398 A CB -0.691 18.324 19.000 0.026 0.000 0.810 398 A HN 0.483 nan 8.150 nan 0.000 0.446 399 L N -0.218 121.020 121.223 0.025 0.000 2.558 399 L HA 0.058 4.397 4.340 -0.000 0.000 0.225 399 L C 0.588 177.471 176.870 0.022 0.000 1.128 399 L CA -0.135 54.717 54.840 0.020 0.000 0.868 399 L CB -0.015 42.053 42.059 0.014 0.000 1.006 399 L HN 0.356 nan 8.230 nan 0.000 0.454 400 D N 0.834 121.251 120.400 0.029 0.000 2.383 400 D HA 0.064 4.703 4.640 -0.000 0.000 0.252 400 D C 0.633 176.946 176.300 0.022 0.000 1.166 400 D CA 0.163 54.180 54.000 0.029 0.000 0.879 400 D CB 1.898 42.721 40.800 0.037 0.000 1.164 400 D HN 0.137 nan 8.370 nan 0.000 0.462 401 A N 2.758 125.588 122.820 0.018 0.000 2.275 401 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 401 A C 1.137 178.728 177.584 0.011 0.000 1.201 401 A CA 0.511 52.556 52.037 0.013 0.000 0.843 401 A CB 0.216 19.223 19.000 0.011 0.000 0.873 401 A HN 0.752 nan 8.150 nan 0.000 0.492 402 G N -0.844 107.964 108.800 0.012 0.000 2.398 402 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.221 402 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.221 402 G C 0.392 175.294 174.900 0.004 0.000 1.112 402 G CA 0.492 45.596 45.100 0.007 0.000 0.823 402 G HN 0.895 nan 8.290 nan 0.000 0.487 403 T N -2.895 111.665 114.554 0.011 0.000 3.069 403 T HA 0.321 4.671 4.350 -0.000 0.000 0.252 403 T C 0.586 175.293 174.700 0.011 0.000 1.053 403 T CA 0.210 62.316 62.100 0.009 0.000 0.964 403 T CB 0.476 69.352 68.868 0.014 0.000 1.005 403 T HN 0.236 nan 8.240 nan 0.000 0.532 404 Q N 0.806 120.615 119.800 0.015 0.000 2.257 404 Q HA 0.423 4.763 4.340 -0.000 0.000 0.255 404 Q C 0.718 176.710 176.000 -0.013 0.000 0.920 404 Q CA -0.580 55.240 55.803 0.029 0.000 0.927 404 Q CB 1.829 30.602 28.738 0.059 0.000 1.229 404 Q HN 0.196 nan 8.270 nan 0.000 0.433 405 M N 0.829 120.409 119.600 -0.033 0.000 2.123 405 M HA 0.020 4.500 4.480 -0.000 0.000 0.263 405 M C 0.522 176.605 176.300 -0.362 0.000 1.069 405 M CA 1.254 56.429 55.300 -0.208 0.000 1.133 405 M CB -0.298 32.151 32.600 -0.252 0.000 1.356 405 M HN 0.441 nan 8.290 nan 0.000 0.415 406 F N 1.798 121.744 119.950 -0.006 0.000 2.573 406 F HA 0.161 4.688 4.527 -0.001 0.000 0.349 406 F C 1.130 176.930 175.800 -0.001 0.000 1.213 406 F CA -0.744 57.251 58.000 -0.008 0.000 1.300 406 F CB -0.592 38.394 39.000 -0.023 0.000 1.661 406 F HN 0.011 nan 8.300 nan 0.000 0.616 407 S N 0.520 116.260 115.700 0.067 0.000 2.681 407 S HA 0.389 4.858 4.470 -0.000 0.000 0.270 407 S C -1.803 172.836 174.600 0.064 0.000 1.209 407 S CA -1.316 56.918 58.200 0.056 0.000 0.988 407 S CB 1.334 64.544 63.200 0.016 0.000 1.006 407 S HN 0.105 nan 8.310 nan 0.000 0.558 408 P HA -0.069 nan 4.420 nan 0.000 0.216 408 P C 0.938 178.270 177.300 0.054 0.000 1.150 408 P CA 1.195 64.334 63.100 0.064 0.000 0.837 408 P CB -0.076 31.657 31.700 0.056 0.000 0.786 409 E N -0.084 120.137 120.200 0.034 0.000 2.085 409 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 409 E C 2.141 178.752 176.600 0.018 0.000 0.994 409 E CA 1.762 58.174 56.400 0.021 0.000 0.801 409 E CB -1.223 28.481 29.700 0.007 0.000 0.743 409 E HN 0.214 nan 8.360 nan 0.000 0.453 410 A N 0.125 122.952 122.820 0.012 0.000 1.930 410 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 410 A C 2.309 179.931 177.584 0.063 0.000 1.176 410 A CA 1.828 53.867 52.037 0.003 0.000 0.632 410 A CB -0.584 18.368 19.000 -0.080 0.000 0.819 410 A HN 0.385 nan 8.150 nan 0.000 0.445 411 T N -5.154 109.460 114.554 0.101 0.000 3.014 411 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 411 T C 1.037 175.826 174.700 0.148 0.000 1.060 411 T CA 1.054 63.236 62.100 0.137 0.000 1.040 411 T CB 0.209 69.161 68.868 0.140 0.000 0.971 411 T HN 0.147 nan 8.240 nan 0.000 0.497 412 S N 0.224 115.992 115.700 0.115 0.000 2.952 412 S HA 0.420 4.890 4.470 -0.000 0.000 0.251 412 S C 1.805 176.418 174.600 0.023 0.000 1.021 412 S CA -0.179 58.077 58.200 0.092 0.000 1.067 412 S CB 0.507 63.814 63.200 0.179 0.000 1.002 412 S HN 0.600 nan 8.310 nan 0.000 0.574 413 G N 2.064 110.882 108.800 0.029 0.000 2.418 413 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 413 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 413 G C 1.319 176.231 174.900 0.020 0.000 1.158 413 G CA 0.822 45.937 45.100 0.024 0.000 0.771 413 G HN 0.453 nan 8.290 nan 0.000 0.545 414 L N 0.820 122.047 121.223 0.008 0.000 2.056 414 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 414 L C 2.597 179.490 176.870 0.039 0.000 1.078 414 L CA 1.216 56.065 54.840 0.015 0.000 0.749 414 L CB -0.344 41.718 42.059 0.005 0.000 0.901 414 L HN 0.097 nan 8.230 nan 0.000 0.433 415 I N -0.029 120.513 120.570 -0.047 0.000 2.208 415 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 415 I C 2.495 178.675 176.117 0.104 0.000 1.097 415 I CA 1.450 62.715 61.300 -0.059 0.000 1.363 415 I CB -1.339 36.350 38.000 -0.519 0.000 1.051 415 I HN 0.452 nan 8.210 nan 0.000 0.413 416 K N 1.174 121.606 120.400 0.053 0.000 2.009 416 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 416 K C 2.114 178.778 176.600 0.106 0.000 1.049 416 K CA 1.956 58.293 56.287 0.083 0.000 0.929 416 K CB -0.149 32.385 32.500 0.056 0.000 0.714 416 K HN 0.306 nan 8.250 nan 0.000 0.440 417 E N -0.036 120.213 120.200 0.082 0.000 2.085 417 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 417 E C 1.831 178.473 176.600 0.069 0.000 0.994 417 E CA 1.533 57.971 56.400 0.063 0.000 0.801 417 E CB 0.187 29.911 29.700 0.040 0.000 0.743 417 E HN 0.178 nan 8.360 nan 0.000 0.453 418 V N -0.212 119.766 119.914 0.107 0.000 2.341 418 V HA -0.129 3.991 4.120 -0.000 0.000 0.240 418 V C 1.916 178.048 176.094 0.064 0.000 1.035 418 V CA 1.366 63.694 62.300 0.046 0.000 1.033 418 V CB -0.558 31.269 31.823 0.006 0.000 0.678 418 V HN 0.242 nan 8.190 nan 0.000 0.464 419 F N 1.612 121.604 119.950 0.071 0.000 2.234 419 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 419 F C 2.776 178.701 175.800 0.209 0.000 1.087 419 F CA 1.333 59.451 58.000 0.197 0.000 1.340 419 F CB -1.040 38.026 39.000 0.109 0.000 1.031 419 F HN 0.264 nan 8.300 nan 0.000 0.500 420 S N -0.335 115.528 115.700 0.271 0.000 2.442 420 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 420 S C 1.793 176.454 174.600 0.102 0.000 1.007 420 S CA 0.834 59.140 58.200 0.176 0.000 0.965 420 S CB -0.482 62.792 63.200 0.124 0.000 0.773 420 S HN 0.391 nan 8.310 nan 0.000 0.504 421 Q N 0.855 120.690 119.800 0.058 0.000 2.291 421 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 421 Q C 0.465 176.427 176.000 -0.063 0.000 0.976 421 Q CA 0.569 56.367 55.803 -0.007 0.000 0.875 421 Q CB -0.633 28.084 28.738 -0.035 0.000 0.927 421 Q HN 0.514 nan 8.270 nan 0.000 0.450 422 V N 3.364 123.216 119.914 -0.103 0.000 2.389 422 V HA -0.006 4.114 4.120 -0.000 0.000 0.264 422 V C 0.863 176.808 176.094 -0.248 0.000 1.049 422 V CA -0.197 61.914 62.300 -0.314 0.000 0.932 422 V CB 1.084 32.453 31.823 -0.756 0.000 1.011 422 V HN 0.100 nan 8.190 nan 0.000 0.475 423 D N 3.178 123.443 120.400 -0.226 0.000 2.133 423 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 423 D C 1.847 178.063 176.300 -0.141 0.000 0.997 423 D CA 1.605 55.545 54.000 -0.100 0.000 0.840 423 D CB 0.282 41.064 40.800 -0.029 0.000 0.947 423 D HN 0.751 nan 8.370 nan 0.000 0.452 424 E N -0.366 119.550 120.200 -0.472 0.000 2.152 424 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 424 E C 1.985 178.611 176.600 0.043 0.000 0.983 424 E CA 0.397 56.564 56.400 -0.388 0.000 0.818 424 E CB -0.118 29.243 29.700 -0.564 0.000 0.758 424 E HN 0.221 nan 8.360 nan 0.000 0.467 425 F N 1.130 121.062 119.950 -0.031 0.000 2.146 425 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 425 F C 2.406 178.240 175.800 0.057 0.000 1.096 425 F CA 0.888 58.906 58.000 0.030 0.000 1.275 425 F CB -0.728 38.317 39.000 0.076 0.000 1.008 425 F HN -0.069 nan 8.300 nan 0.000 0.480 426 R N 0.472 121.122 120.500 0.250 0.000 2.090 426 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 426 R C -0.026 176.370 176.300 0.160 0.000 1.110 426 R CA 1.287 57.495 56.100 0.181 0.000 0.973 426 R CB 0.005 30.387 30.300 0.136 0.000 0.869 426 R HN 0.270 nan 8.270 nan 0.000 0.440 427 E N -0.120 120.199 120.200 0.199 0.000 3.898 427 E HA 0.148 4.498 4.350 -0.000 0.000 0.219 427 E C -2.194 174.560 176.600 0.256 0.000 1.207 427 E CA -1.449 55.063 56.400 0.186 0.000 1.240 427 E CB 1.737 31.535 29.700 0.164 0.000 1.239 427 E HN 0.291 nan 8.360 nan 0.000 0.422 428 P HA -0.152 nan 4.420 nan 0.000 0.221 428 P C 1.475 178.875 177.300 0.168 0.000 1.150 428 P CA 0.474 63.711 63.100 0.227 0.000 0.800 428 P CB 0.469 32.258 31.700 0.148 0.000 0.787 429 L N 0.921 122.202 121.223 0.097 0.000 2.083 429 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 429 L C 2.618 179.492 176.870 0.006 0.000 1.083 429 L CA 1.937 56.804 54.840 0.045 0.000 0.752 429 L CB -1.218 40.860 42.059 0.031 0.000 0.899 429 L HN -0.156 nan 8.230 nan 0.000 0.433 430 K N -1.425 118.949 120.400 -0.044 0.000 1.991 430 K HA -0.258 4.061 4.320 -0.000 0.000 0.212 430 K C 2.155 178.612 176.600 -0.238 0.000 1.049 430 K CA 2.243 58.407 56.287 -0.206 0.000 0.932 430 K CB -0.567 31.709 32.500 -0.373 0.000 0.717 430 K HN 0.331 nan 8.250 nan 0.000 0.441 431 Y N 0.842 121.135 120.300 -0.011 0.000 2.181 431 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 431 Y C 2.339 178.229 175.900 -0.018 0.000 1.146 431 Y CA 1.165 59.255 58.100 -0.017 0.000 1.164 431 Y CB -0.413 38.036 38.460 -0.017 0.000 0.982 431 Y HN -0.101 nan 8.280 nan 0.000 0.515 432 V N -1.166 118.822 119.914 0.123 0.000 2.358 432 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 432 V C 2.238 178.344 176.094 0.019 0.000 1.047 432 V CA 1.468 63.805 62.300 0.061 0.000 1.035 432 V CB -0.936 30.915 31.823 0.047 0.000 0.658 432 V HN 0.230 nan 8.190 nan 0.000 0.452 433 V N 0.264 120.176 119.914 -0.004 0.000 2.255 433 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 433 V C 2.428 178.500 176.094 -0.036 0.000 1.051 433 V CA 2.358 64.640 62.300 -0.030 0.000 1.018 433 V CB -0.791 31.002 31.823 -0.050 0.000 0.641 433 V HN 0.609 nan 8.190 nan 0.000 0.445 434 E N 0.268 120.443 120.200 -0.042 0.000 2.110 434 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 434 E C 2.310 178.903 176.600 -0.012 0.000 0.988 434 E CA 1.216 57.593 56.400 -0.039 0.000 0.804 434 E CB -0.373 29.294 29.700 -0.055 0.000 0.745 434 E HN 0.610 nan 8.360 nan 0.000 0.458 435 A N 1.471 124.298 122.820 0.011 0.000 1.933 435 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 435 A C 2.377 179.961 177.584 0.000 0.000 1.175 435 A CA 1.662 53.707 52.037 0.014 0.000 0.628 435 A CB -0.592 18.423 19.000 0.026 0.000 0.814 435 A HN 0.296 nan 8.150 nan 0.000 0.444 436 A N -0.108 122.709 122.820 -0.005 0.000 1.873 436 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 436 A C 2.528 180.105 177.584 -0.012 0.000 1.186 436 A CA 2.006 54.038 52.037 -0.008 0.000 0.616 436 A CB -1.108 17.886 19.000 -0.011 0.000 0.823 436 A HN 1.062 nan 8.150 nan 0.000 0.442 437 A N 0.079 122.886 122.820 -0.021 0.000 1.873 437 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 437 A C 1.892 179.465 177.584 -0.017 0.000 1.193 437 A CA 1.953 53.975 52.037 -0.025 0.000 0.629 437 A CB -0.772 18.205 19.000 -0.039 0.000 0.826 437 A HN 0.639 nan 8.150 nan 0.000 0.447 438 E N -0.515 119.677 120.200 -0.014 0.000 2.118 438 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 438 E C 1.768 178.364 176.600 -0.007 0.000 0.992 438 E CA 1.580 57.974 56.400 -0.010 0.000 0.804 438 E CB -0.370 29.327 29.700 -0.005 0.000 0.741 438 E HN 0.936 nan 8.360 nan 0.000 0.458 439 I N -2.057 118.510 120.570 -0.005 0.000 3.883 439 I HA 0.116 4.285 4.170 -0.000 0.000 0.326 439 I C 1.904 178.021 176.117 0.000 0.000 1.283 439 I CA -0.098 61.200 61.300 -0.003 0.000 1.161 439 I CB 0.157 38.155 38.000 -0.003 0.000 1.012 439 I HN -0.122 nan 8.210 nan 0.000 0.421 440 K N 2.415 122.814 120.400 -0.001 0.000 2.066 440 K HA -0.297 4.023 4.320 -0.000 0.000 0.221 440 K C 1.176 177.780 176.600 0.006 0.000 1.056 440 K CA 2.879 59.167 56.287 0.003 0.000 0.950 440 K CB -0.329 32.169 32.500 -0.003 0.000 0.726 440 K HN 0.536 nan 8.250 nan 0.000 0.456 441 N N 0.032 118.734 118.700 0.002 0.000 2.383 441 N HA -0.013 4.726 4.740 -0.000 0.000 0.192 441 N C 0.444 175.956 175.510 0.003 0.000 1.141 441 N CA 0.227 53.279 53.050 0.003 0.000 0.851 441 N CB 0.449 38.937 38.487 0.001 0.000 0.976 441 N HN 0.341 nan 8.380 nan 0.000 0.465 442 E N 0.018 120.220 120.200 0.003 0.000 2.385 442 E HA 0.026 4.375 4.350 -0.000 0.000 0.194 442 E C 0.390 176.992 176.600 0.002 0.000 1.013 442 E CA 0.159 56.560 56.400 0.001 0.000 0.866 442 E CB 0.538 30.238 29.700 -0.001 0.000 0.832 442 E HN 0.260 nan 8.360 nan 0.000 0.500 443 I N 0.000 120.574 120.570 0.007 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.306 61.300 0.011 0.000 1.566 443 I CB 0.000 38.016 38.000 0.026 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494