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 3m32_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 0.000 177.510 177.584 -0.123 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 K N 0.316 120.551 120.400 -0.274 0.000 2.228 3 K HA 0.140 4.459 4.320 -0.001 0.000 0.202 3 K C -0.571 175.662 176.600 -0.613 0.000 1.051 3 K CA 1.230 57.202 56.287 -0.526 0.000 0.960 3 K CB -0.018 31.947 32.500 -0.892 0.000 0.743 3 K HN 0.541 nan 8.250 nan 0.000 0.458 4 F N 0.495 120.481 119.950 0.060 0.000 2.546 4 F HA 0.248 4.774 4.527 -0.001 0.000 0.320 4 F C 1.038 176.874 175.800 0.061 0.000 1.076 4 F CA -1.151 56.888 58.000 0.066 0.000 0.928 4 F CB 1.345 40.397 39.000 0.086 0.000 1.189 4 F HN -0.263 nan 8.300 nan 0.000 0.465 5 E N 0.170 120.518 120.200 0.246 0.000 2.474 5 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 5 E C -0.539 176.154 176.600 0.154 0.000 1.041 5 E CA 0.247 56.739 56.400 0.152 0.000 0.874 5 E CB -0.365 29.405 29.700 0.116 0.000 0.914 5 E HN 0.694 nan 8.360 nan 0.000 0.498 6 D N 1.293 121.806 120.400 0.188 0.000 2.414 6 D HA 0.084 4.724 4.640 -0.001 0.000 0.242 6 D C 0.066 176.454 176.300 0.147 0.000 1.129 6 D CA 0.679 54.777 54.000 0.164 0.000 0.885 6 D CB 0.869 41.773 40.800 0.173 0.000 1.198 6 D HN -0.220 nan 8.370 nan 0.000 0.437 7 K N 0.625 121.103 120.400 0.131 0.000 2.328 7 K HA 0.696 5.016 4.320 -0.001 0.000 0.246 7 K C -1.010 175.655 176.600 0.109 0.000 0.955 7 K CA -1.133 55.216 56.287 0.103 0.000 0.817 7 K CB 2.250 34.798 32.500 0.080 0.000 1.208 7 K HN 0.319 nan 8.250 nan 0.000 0.432 8 V N -1.877 118.074 119.914 0.062 0.000 2.962 8 V HA 0.503 4.623 4.120 -0.001 0.000 0.313 8 V C -1.170 174.931 176.094 0.012 0.000 1.099 8 V CA -1.072 61.244 62.300 0.026 0.000 0.971 8 V CB 2.075 33.838 31.823 -0.099 0.000 1.028 8 V HN 0.571 nan 8.190 nan 0.000 0.430 9 D N 2.894 123.318 120.400 0.039 0.000 2.198 9 D HA 0.648 5.288 4.640 -0.001 0.000 0.245 9 D C -0.432 175.892 176.300 0.041 0.000 1.079 9 D CA 0.136 54.150 54.000 0.024 0.000 0.854 9 D CB 1.900 42.762 40.800 0.103 0.000 1.148 9 D HN 0.586 nan 8.370 nan 0.000 0.456 10 L N 2.306 123.470 121.223 -0.099 0.000 2.325 10 L HA 0.451 4.791 4.340 -0.001 0.000 0.278 10 L C -0.681 176.070 176.870 -0.197 0.000 1.023 10 L CA -0.872 53.942 54.840 -0.044 0.000 0.811 10 L CB 0.815 42.831 42.059 -0.070 0.000 1.249 10 L HN 0.286 nan 8.230 nan 0.000 0.431 11 Y N -0.538 119.693 120.300 -0.116 0.000 2.630 11 Y HA 0.363 4.912 4.550 -0.001 0.000 0.337 11 Y C -0.040 175.780 175.900 -0.133 0.000 1.051 11 Y CA -1.295 56.719 58.100 -0.143 0.000 1.121 11 Y CB 1.188 39.531 38.460 -0.195 0.000 1.299 11 Y HN 0.620 nan 8.280 nan 0.000 0.498 12 D N -1.405 119.001 120.400 0.010 0.000 2.466 12 D HA 0.111 4.750 4.640 -0.001 0.000 0.262 12 D C 0.213 176.500 176.300 -0.022 0.000 1.177 12 D CA -0.547 53.435 54.000 -0.029 0.000 1.035 12 D CB 0.375 41.141 40.800 -0.057 0.000 1.105 12 D HN 0.564 nan 8.370 nan 0.000 0.551 13 D N -1.382 119.020 120.400 0.003 0.000 2.338 13 D HA -0.087 4.552 4.640 -0.001 0.000 0.239 13 D C 0.634 176.999 176.300 0.108 0.000 1.095 13 D CA 0.088 54.124 54.000 0.060 0.000 0.888 13 D CB -0.039 40.800 40.800 0.066 0.000 0.899 13 D HN 0.143 nan 8.370 nan 0.000 0.525 14 R N -0.492 120.016 120.500 0.013 0.000 2.432 14 R HA 0.325 4.665 4.340 -0.001 0.000 0.260 14 R C 1.374 177.494 176.300 -0.301 0.000 0.935 14 R CA 0.387 56.504 56.100 0.028 0.000 1.080 14 R CB 0.117 30.426 30.300 0.016 0.000 1.155 14 R HN 0.305 nan 8.270 nan 0.000 0.531 15 G N 1.643 110.011 108.800 -0.721 0.000 2.143 15 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.249 15 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.249 15 G C -0.164 174.517 174.900 -0.364 0.000 0.981 15 G CA -0.185 44.140 45.100 -1.292 0.000 0.665 15 G HN 0.261 nan 8.290 nan 0.000 0.528 16 N N 0.049 118.672 118.700 -0.128 0.000 2.498 16 N HA 0.479 5.219 4.740 -0.001 0.000 0.287 16 N C 0.271 175.763 175.510 -0.029 0.000 1.097 16 N CA -0.625 52.416 53.050 -0.014 0.000 0.973 16 N CB 1.846 40.295 38.487 -0.063 0.000 1.153 16 N HN 0.275 nan 8.380 nan 0.000 0.472 17 L N 2.206 123.290 121.223 -0.232 0.000 2.525 17 L HA -0.030 4.309 4.340 -0.001 0.000 0.278 17 L C 0.736 177.371 176.870 -0.392 0.000 1.218 17 L CA 0.516 54.930 54.840 -0.710 0.000 0.878 17 L CB 0.626 42.326 42.059 -0.597 0.000 1.127 17 L HN 0.396 nan 8.230 nan 0.000 0.492 18 V N 2.193 121.869 119.914 -0.396 0.000 2.911 18 V HA 0.316 4.435 4.120 -0.001 0.000 0.237 18 V C 0.000 175.970 176.094 -0.208 0.000 1.156 18 V CA 0.448 62.609 62.300 -0.231 0.000 1.180 18 V CB 0.183 31.902 31.823 -0.173 0.000 0.932 18 V HN 0.844 nan 8.190 nan 0.000 0.483 19 E N 0.429 120.488 120.200 -0.235 0.000 2.321 19 E HA 0.357 4.706 4.350 -0.001 0.000 0.281 19 E C -0.832 175.670 176.600 -0.164 0.000 0.910 19 E CA -0.511 55.791 56.400 -0.163 0.000 0.770 19 E CB 1.609 31.243 29.700 -0.109 0.000 1.225 19 E HN 0.584 nan 8.360 nan 0.000 0.417 20 E N 3.566 123.693 120.200 -0.122 0.000 2.250 20 E HA 0.316 4.666 4.350 -0.001 0.000 0.269 20 E C -0.589 175.986 176.600 -0.042 0.000 1.018 20 E CA -0.758 55.589 56.400 -0.088 0.000 0.873 20 E CB 0.844 30.502 29.700 -0.069 0.000 1.134 20 E HN 0.304 nan 8.360 nan 0.000 0.403 21 Q N -0.535 119.258 119.800 -0.012 0.000 2.439 21 Q HA -0.128 4.212 4.340 -0.001 0.000 0.325 21 Q C -0.936 175.070 176.000 0.010 0.000 1.372 21 Q CA 0.544 56.355 55.803 0.012 0.000 0.909 21 Q CB -2.046 26.702 28.738 0.016 0.000 1.167 21 Q HN 0.479 nan 8.270 nan 0.000 0.418 22 V N 1.364 121.281 119.914 0.005 0.000 2.461 22 V HA 0.250 4.369 4.120 -0.001 0.000 0.275 22 V C -1.696 174.417 176.094 0.032 0.000 1.047 22 V CA -1.379 60.925 62.300 0.007 0.000 0.955 22 V CB 1.274 33.090 31.823 -0.011 0.000 0.988 22 V HN 0.152 nan 8.190 nan 0.000 0.471 23 P HA 0.036 nan 4.420 nan 0.000 0.266 23 P C 0.696 178.046 177.300 0.084 0.000 1.195 23 P CA -0.208 62.934 63.100 0.070 0.000 0.768 23 P CB 0.652 32.391 31.700 0.064 0.000 0.838 24 L N 4.122 125.420 121.223 0.125 0.000 2.043 24 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 24 L C 1.741 178.696 176.870 0.140 0.000 1.075 24 L CA 2.036 56.956 54.840 0.133 0.000 0.752 24 L CB -1.098 41.066 42.059 0.174 0.000 0.891 24 L HN 0.389 nan 8.230 nan 0.000 0.432 25 E N -0.592 119.714 120.200 0.176 0.000 2.333 25 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 25 E C 2.079 178.721 176.600 0.070 0.000 1.007 25 E CA 0.702 57.192 56.400 0.150 0.000 0.845 25 E CB -0.269 29.526 29.700 0.158 0.000 0.766 25 E HN 0.667 nan 8.360 nan 0.000 0.507 26 A N 0.648 123.499 122.820 0.052 0.000 2.125 26 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 26 A C 1.891 179.480 177.584 0.009 0.000 1.156 26 A CA 0.806 52.856 52.037 0.022 0.000 0.671 26 A CB -0.228 18.782 19.000 0.016 0.000 0.794 26 A HN 0.183 nan 8.150 nan 0.000 0.459 27 L N -0.532 120.701 121.223 0.017 0.000 2.607 27 L HA 0.107 4.447 4.340 -0.001 0.000 0.228 27 L C 1.184 178.043 176.870 -0.018 0.000 1.123 27 L CA -0.165 54.676 54.840 0.001 0.000 0.890 27 L CB 0.039 42.103 42.059 0.007 0.000 1.103 27 L HN 0.310 nan 8.230 nan 0.000 0.468 28 S N 0.613 116.299 115.700 -0.023 0.000 2.549 28 S HA 0.095 4.564 4.470 -0.001 0.000 0.286 28 S C -1.370 173.092 174.600 -0.230 0.000 1.314 28 S CA -1.087 57.038 58.200 -0.125 0.000 1.062 28 S CB 0.995 64.142 63.200 -0.089 0.000 0.865 28 S HN -0.045 nan 8.310 nan 0.000 0.498 29 P HA -0.067 nan 4.420 nan 0.000 0.219 29 P C 0.895 177.999 177.300 -0.326 0.000 1.146 29 P CA 1.082 63.970 63.100 -0.354 0.000 0.808 29 P CB 0.039 31.456 31.700 -0.471 0.000 0.779 30 L N -1.874 119.092 121.223 -0.428 0.000 2.478 30 L HA 0.003 4.342 4.340 -0.001 0.000 0.223 30 L C 2.010 178.809 176.870 -0.117 0.000 1.140 30 L CA 0.838 55.536 54.840 -0.235 0.000 0.842 30 L CB -0.270 41.673 42.059 -0.193 0.000 0.953 30 L HN -0.033 nan 8.230 nan 0.000 0.452 31 R N -1.650 118.784 120.500 -0.110 0.000 2.470 31 R HA 0.160 4.499 4.340 -0.001 0.000 0.210 31 R C 0.585 176.858 176.300 -0.044 0.000 0.873 31 R CA -0.047 56.021 56.100 -0.053 0.000 1.015 31 R CB -0.356 29.926 30.300 -0.029 0.000 1.348 31 R HN 0.115 nan 8.270 nan 0.000 0.650 32 N N 4.310 122.978 118.700 -0.054 0.000 2.420 32 N HA 0.045 4.785 4.740 -0.001 0.000 0.262 32 N C -1.745 173.750 175.510 -0.025 0.000 1.144 32 N CA -1.159 51.872 53.050 -0.032 0.000 0.952 32 N CB 1.724 40.192 38.487 -0.032 0.000 1.081 32 N HN -0.085 nan 8.380 nan 0.000 0.480 33 P HA -0.013 nan 4.420 nan 0.000 0.225 33 P C 0.801 178.099 177.300 -0.003 0.000 1.156 33 P CA 0.579 63.674 63.100 -0.009 0.000 0.787 33 P CB 0.235 31.933 31.700 -0.004 0.000 0.802 34 A N 0.248 123.076 122.820 0.014 0.000 1.930 34 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 34 A C 2.274 179.870 177.584 0.020 0.000 1.175 34 A CA 0.992 53.047 52.037 0.030 0.000 0.627 34 A CB -1.394 17.658 19.000 0.086 0.000 0.815 34 A HN 0.095 nan 8.150 nan 0.000 0.443 35 I N -0.545 120.027 120.570 0.004 0.000 2.315 35 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 35 I C 2.503 178.608 176.117 -0.019 0.000 1.117 35 I CA 1.650 62.944 61.300 -0.010 0.000 1.404 35 I CB -0.247 37.728 38.000 -0.041 0.000 1.071 35 I HN 0.401 nan 8.210 nan 0.000 0.419 36 K N 0.731 121.115 120.400 -0.026 0.000 2.032 36 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 36 K C 2.352 178.944 176.600 -0.014 0.000 1.048 36 K CA 1.948 58.220 56.287 -0.025 0.000 0.927 36 K CB -0.136 32.349 32.500 -0.024 0.000 0.712 36 K HN 0.094 nan 8.250 nan 0.000 0.441 37 S N 0.399 116.092 115.700 -0.012 0.000 2.368 37 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 37 S C 1.903 176.518 174.600 0.024 0.000 1.030 37 S CA 1.288 59.477 58.200 -0.018 0.000 0.999 37 S CB -0.259 62.911 63.200 -0.049 0.000 0.844 37 S HN 0.352 nan 8.310 nan 0.000 0.459 38 I N 0.755 121.360 120.570 0.057 0.000 2.142 38 I HA -0.146 4.023 4.170 -0.001 0.000 0.240 38 I C 2.304 178.490 176.117 0.116 0.000 1.078 38 I CA 1.089 62.487 61.300 0.164 0.000 1.343 38 I CB -0.414 37.662 38.000 0.127 0.000 1.046 38 I HN 0.184 nan 8.210 nan 0.000 0.405 39 V N 0.320 120.247 119.914 0.022 0.000 2.295 39 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 39 V C 2.403 178.470 176.094 -0.045 0.000 1.049 39 V CA 1.867 64.148 62.300 -0.032 0.000 1.024 39 V CB -0.757 31.039 31.823 -0.045 0.000 0.648 39 V HN 0.474 nan 8.190 nan 0.000 0.447 40 Q N -0.044 119.734 119.800 -0.037 0.000 2.170 40 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 40 Q C 2.366 178.311 176.000 -0.092 0.000 0.976 40 Q CA 1.545 57.296 55.803 -0.087 0.000 0.858 40 Q CB -0.529 28.174 28.738 -0.058 0.000 0.907 40 Q HN 0.738 nan 8.270 nan 0.000 0.433 41 G N 1.421 110.253 108.800 0.052 0.000 2.433 41 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 41 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 41 G C 1.386 176.453 174.900 0.278 0.000 1.186 41 G CA 0.510 45.743 45.100 0.223 0.000 0.779 41 G HN 0.172 nan 8.290 nan 0.000 0.543 42 I N 1.101 121.736 120.570 0.108 0.000 2.286 42 I HA -0.098 4.072 4.170 -0.001 0.000 0.248 42 I C 2.586 178.648 176.117 -0.093 0.000 1.115 42 I CA 1.203 62.443 61.300 -0.101 0.000 1.392 42 I CB -0.761 37.100 38.000 -0.231 0.000 1.065 42 I HN 0.239 nan 8.210 nan 0.000 0.418 43 K N 0.457 120.754 120.400 -0.171 0.000 2.148 43 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 43 K C 1.895 178.279 176.600 -0.359 0.000 1.050 43 K CA 1.093 57.226 56.287 -0.257 0.000 0.942 43 K CB -0.078 32.196 32.500 -0.377 0.000 0.724 43 K HN 0.427 nan 8.250 nan 0.000 0.446 44 R N 0.006 120.277 120.500 -0.382 0.000 2.397 44 R HA 0.121 4.461 4.340 -0.001 0.000 0.241 44 R C -0.251 176.045 176.300 -0.007 0.000 0.914 44 R CA 0.100 55.993 56.100 -0.344 0.000 1.071 44 R CB 0.368 30.430 30.300 -0.398 0.000 1.116 44 R HN -0.196 nan 8.270 nan 0.000 0.524 45 T N 1.568 116.146 114.554 0.040 0.000 2.837 45 T HA 0.470 4.819 4.350 -0.001 0.000 0.285 45 T C -0.745 173.986 174.700 0.051 0.000 0.984 45 T CA -0.381 61.706 62.100 -0.023 0.000 1.049 45 T CB 2.155 70.943 68.868 -0.133 0.000 0.947 45 T HN -0.063 nan 8.240 nan 0.000 0.472 46 V N 1.836 121.736 119.914 -0.024 0.000 2.789 46 V HA 0.767 4.886 4.120 -0.001 0.000 0.311 46 V C -0.147 175.928 176.094 -0.031 0.000 1.073 46 V CA -1.260 61.077 62.300 0.062 0.000 0.921 46 V CB 1.939 33.798 31.823 0.061 0.000 1.009 46 V HN 1.054 nan 8.190 nan 0.000 0.426 47 A N 3.717 126.578 122.820 0.069 0.000 2.274 47 A HA 0.780 5.099 4.320 -0.001 0.000 0.309 47 A C -0.589 176.955 177.584 -0.067 0.000 1.226 47 A CA -0.423 51.620 52.037 0.010 0.000 0.853 47 A CB 0.890 19.967 19.000 0.128 0.000 1.146 47 A HN 0.715 nan 8.150 nan 0.000 0.518 48 V N 3.431 123.246 119.914 -0.165 0.000 2.398 48 V HA 0.250 4.370 4.120 -0.001 0.000 0.286 48 V C -0.000 175.977 176.094 -0.196 0.000 1.026 48 V CA -0.752 61.381 62.300 -0.280 0.000 0.868 48 V CB 1.480 32.913 31.823 -0.649 0.000 0.982 48 V HN 0.882 nan 8.190 nan 0.000 0.443 49 N N 4.587 123.204 118.700 -0.138 0.000 2.678 49 N HA 0.328 5.067 4.740 -0.001 0.000 0.231 49 N C 0.712 176.177 175.510 -0.076 0.000 1.038 49 N CA -0.182 52.820 53.050 -0.080 0.000 0.932 49 N CB 0.744 39.206 38.487 -0.042 0.000 1.176 49 N HN 0.652 nan 8.380 nan 0.000 0.511 50 L N 1.231 122.410 121.223 -0.074 0.000 2.056 50 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 50 L C 2.158 179.028 176.870 -0.000 0.000 1.078 50 L CA 1.029 55.852 54.840 -0.029 0.000 0.749 50 L CB -0.152 41.913 42.059 0.011 0.000 0.901 50 L HN 0.596 nan 8.230 nan 0.000 0.433 51 E N 0.368 120.566 120.200 -0.003 0.000 2.085 51 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 51 E C 2.142 178.740 176.600 -0.002 0.000 0.994 51 E CA 1.327 57.729 56.400 0.002 0.000 0.801 51 E CB -0.152 29.549 29.700 0.002 0.000 0.743 51 E HN 0.467 nan 8.360 nan 0.000 0.453 52 G N 1.030 109.825 108.800 -0.008 0.000 2.408 52 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 52 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 52 G C 1.587 176.485 174.900 -0.003 0.000 1.150 52 G CA 0.755 45.852 45.100 -0.005 0.000 0.776 52 G HN 0.241 nan 8.290 nan 0.000 0.542 53 I N 0.345 120.911 120.570 -0.005 0.000 2.179 53 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 53 I C 2.661 178.780 176.117 0.004 0.000 1.088 53 I CA 1.549 62.852 61.300 0.004 0.000 1.357 53 I CB -0.205 37.803 38.000 0.013 0.000 1.051 53 I HN 0.279 nan 8.210 nan 0.000 0.409 54 E N 1.051 121.252 120.200 0.002 0.000 2.085 54 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 54 E C 1.926 178.514 176.600 -0.020 0.000 0.994 54 E CA 1.466 57.858 56.400 -0.015 0.000 0.801 54 E CB 0.064 29.758 29.700 -0.010 0.000 0.743 54 E HN 0.417 nan 8.360 nan 0.000 0.453 55 N N 0.351 119.044 118.700 -0.011 0.000 2.142 55 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 55 N C 1.623 177.129 175.510 -0.007 0.000 1.023 55 N CA 1.269 54.313 53.050 -0.010 0.000 0.852 55 N CB -0.463 38.021 38.487 -0.004 0.000 0.998 55 N HN 0.246 nan 8.380 nan 0.000 0.424 56 A N 1.204 124.023 122.820 -0.002 0.000 1.902 56 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 56 A C 2.377 179.961 177.584 -0.001 0.000 1.181 56 A CA 0.955 52.994 52.037 0.003 0.000 0.623 56 A CB -0.753 18.252 19.000 0.009 0.000 0.818 56 A HN 0.218 nan 8.150 nan 0.000 0.443 57 L N -0.153 121.066 121.223 -0.007 0.000 2.046 57 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 57 L C 2.689 179.546 176.870 -0.021 0.000 1.077 57 L CA 2.007 56.839 54.840 -0.014 0.000 0.747 57 L CB -0.458 41.585 42.059 -0.026 0.000 0.896 57 L HN 0.641 nan 8.230 nan 0.000 0.432 58 K N -0.089 120.295 120.400 -0.028 0.000 2.147 58 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 58 K C 1.645 178.234 176.600 -0.018 0.000 1.049 58 K CA 1.838 58.107 56.287 -0.030 0.000 0.936 58 K CB -0.426 32.054 32.500 -0.033 0.000 0.722 58 K HN 0.344 nan 8.250 nan 0.000 0.446 59 T N -3.449 111.098 114.554 -0.011 0.000 3.040 59 T HA 0.429 4.778 4.350 -0.001 0.000 0.250 59 T C 1.012 175.711 174.700 -0.001 0.000 1.058 59 T CA 0.061 62.157 62.100 -0.005 0.000 0.988 59 T CB 0.290 69.156 68.868 -0.002 0.000 0.993 59 T HN 0.427 nan 8.240 nan 0.000 0.519 60 A N 1.053 123.872 122.820 -0.001 0.000 2.832 60 A HA -0.196 4.123 4.320 -0.001 0.000 0.280 60 A C 0.386 177.975 177.584 0.009 0.000 1.464 60 A CA 1.034 53.074 52.037 0.005 0.000 0.804 60 A CB -2.535 16.468 19.000 0.005 0.000 1.020 60 A HN 0.641 nan 8.150 nan 0.000 0.563 61 K N 0.312 120.717 120.400 0.009 0.000 2.184 61 K HA 0.444 4.764 4.320 -0.001 0.000 0.259 61 K C 0.042 176.652 176.600 0.017 0.000 1.119 61 K CA 0.382 56.676 56.287 0.012 0.000 0.991 61 K CB 0.756 33.262 32.500 0.010 0.000 1.522 61 K HN 0.827 nan 8.250 nan 0.000 0.405 62 V N -2.000 117.926 119.914 0.020 0.000 3.001 62 V HA 0.861 4.980 4.120 -0.001 0.000 0.314 62 V C 0.674 176.787 176.094 0.031 0.000 1.099 62 V CA -0.293 62.023 62.300 0.027 0.000 0.989 62 V CB 1.535 33.375 31.823 0.028 0.000 1.040 62 V HN 0.751 nan 8.190 nan 0.000 0.434 63 G N 0.089 108.913 108.800 0.041 0.000 2.157 63 G HA2 0.401 4.361 3.960 -0.001 0.000 0.239 63 G HA3 0.401 4.361 3.960 -0.001 0.000 0.239 63 G C 1.307 176.232 174.900 0.042 0.000 0.982 63 G CA 0.296 45.422 45.100 0.044 0.000 0.650 63 G HN 3.073 nan 8.290 nan 0.000 0.527 64 G N -1.431 107.392 108.800 0.039 0.000 0.000 64 G HA2 0.424 4.383 3.960 -0.001 0.000 0.000 64 G HA3 0.424 4.383 3.960 -0.001 0.000 0.000 64 G C -2.914 172.003 174.900 0.028 0.000 0.000 64 G CA -0.065 45.057 45.100 0.036 0.000 0.000 64 G HN 0.684 nan 8.290 nan 0.000 0.000 65 P HA 0.412 nan 4.420 nan 0.000 0.264 65 P C 0.843 178.154 177.300 0.019 0.000 1.193 65 P CA 1.978 65.092 63.100 0.023 0.000 0.763 65 P CB 1.072 32.786 31.700 0.023 0.000 0.810 66 A N 1.300 124.131 122.820 0.018 0.000 3.132 66 A HA -0.250 4.070 4.320 -0.001 0.000 0.266 66 A C 0.692 178.284 177.584 0.014 0.000 1.216 66 A CA 1.064 53.110 52.037 0.015 0.000 0.985 66 A CB -2.456 16.552 19.000 0.013 0.000 1.102 66 A HN 0.569 nan 8.150 nan 0.000 0.833 67 C N -0.027 119.282 119.300 0.016 0.000 2.539 67 C HA 0.691 5.151 4.460 -0.001 0.000 0.392 67 C C 0.559 175.557 174.990 0.014 0.000 1.269 67 C CA 0.307 59.334 59.018 0.015 0.000 2.250 67 C CB 0.933 28.685 27.740 0.019 0.000 2.584 67 C HN 0.715 nan 8.230 nan 0.000 0.589 68 K N 2.138 122.546 120.400 0.013 0.000 2.572 68 K HA 0.532 4.851 4.320 -0.001 0.000 0.263 68 K C -1.895 174.711 176.600 0.010 0.000 0.932 68 K CA -0.488 55.806 56.287 0.011 0.000 0.838 68 K CB 1.060 33.565 32.500 0.009 0.000 1.366 68 K HN 0.708 nan 8.250 nan 0.000 0.425 69 I N 5.022 125.599 120.570 0.010 0.000 2.388 69 I HA 0.264 4.433 4.170 -0.001 0.000 0.281 69 I C 0.140 176.262 176.117 0.008 0.000 1.046 69 I CA -0.711 60.595 61.300 0.010 0.000 1.187 69 I CB 1.289 39.296 38.000 0.013 0.000 1.351 69 I HN 0.517 nan 8.210 nan 0.000 0.472 70 M N 4.358 123.962 119.600 0.006 0.000 2.251 70 M HA 0.136 4.615 4.480 -0.001 0.000 0.343 70 M C 1.394 177.697 176.300 0.004 0.000 1.245 70 M CA 1.184 56.487 55.300 0.004 0.000 1.061 70 M CB 0.307 32.909 32.600 0.003 0.000 1.723 70 M HN 0.949 nan 8.290 nan 0.000 0.449 71 G N 1.723 110.524 108.800 0.003 0.000 2.195 71 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.246 71 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.246 71 G C 0.826 175.729 174.900 0.006 0.000 0.984 71 G CA -0.315 44.787 45.100 0.003 0.000 0.633 71 G HN 0.627 nan 8.290 nan 0.000 0.525 72 R N 0.735 121.240 120.500 0.008 0.000 2.359 72 R HA 0.233 4.572 4.340 -0.001 0.000 0.231 72 R C 0.396 176.701 176.300 0.007 0.000 0.913 72 R CA 0.067 56.174 56.100 0.012 0.000 1.075 72 R CB 0.130 30.439 30.300 0.016 0.000 1.087 72 R HN 0.559 nan 8.270 nan 0.000 0.515 73 E N 1.007 121.208 120.200 0.001 0.000 2.452 73 E HA 0.066 4.416 4.350 -0.001 0.000 0.261 73 E C -0.417 176.176 176.600 -0.011 0.000 0.987 73 E CA 0.700 57.096 56.400 -0.006 0.000 0.926 73 E CB 0.439 30.134 29.700 -0.009 0.000 0.934 73 E HN 0.029 nan 8.360 nan 0.000 0.452 74 L N 2.594 123.803 121.223 -0.023 0.000 2.439 74 L HA 0.313 4.653 4.340 -0.001 0.000 0.270 74 L C -0.896 175.931 176.870 -0.072 0.000 0.972 74 L CA -0.894 53.922 54.840 -0.041 0.000 0.836 74 L CB 1.937 43.973 42.059 -0.038 0.000 1.255 74 L HN 0.410 nan 8.230 nan 0.000 0.404 75 D N 4.725 125.072 120.400 -0.088 0.000 2.443 75 D HA 0.514 5.153 4.640 -0.001 0.000 0.221 75 D C -1.036 175.140 176.300 -0.207 0.000 1.097 75 D CA 0.025 53.957 54.000 -0.114 0.000 0.865 75 D CB 0.737 41.492 40.800 -0.075 0.000 1.034 75 D HN 0.294 nan 8.370 nan 0.000 0.511 76 L N 2.477 123.519 121.223 -0.303 0.000 2.365 76 L HA 0.334 4.674 4.340 -0.001 0.000 0.273 76 L C 0.097 176.669 176.870 -0.496 0.000 1.000 76 L CA -1.021 53.439 54.840 -0.634 0.000 0.819 76 L CB 2.131 43.671 42.059 -0.864 0.000 1.284 76 L HN 0.142 nan 8.230 nan 0.000 0.418 77 D N 2.499 122.596 120.400 -0.504 0.000 2.713 77 D HA 0.219 4.858 4.640 -0.001 0.000 0.229 77 D C 1.018 177.407 176.300 0.150 0.000 1.136 77 D CA 0.100 54.053 54.000 -0.079 0.000 1.010 77 D CB 0.254 41.094 40.800 0.068 0.000 1.084 77 D HN 0.412 nan 8.370 nan 0.000 0.495 78 I N 0.323 120.937 120.570 0.072 0.000 2.163 78 I HA -0.243 3.926 4.170 -0.001 0.000 0.240 78 I C 2.221 178.450 176.117 0.186 0.000 1.081 78 I CA 0.591 62.044 61.300 0.254 0.000 1.353 78 I CB 0.080 38.170 38.000 0.149 0.000 1.054 78 I HN 0.156 nan 8.210 nan 0.000 0.407 79 V N 0.906 120.883 119.914 0.105 0.000 2.407 79 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 79 V C 2.423 178.567 176.094 0.084 0.000 1.055 79 V CA 2.053 64.401 62.300 0.081 0.000 1.049 79 V CB -1.241 30.611 31.823 0.048 0.000 0.662 79 V HN 0.597 nan 8.190 nan 0.000 0.455 80 G N -0.326 108.530 108.800 0.093 0.000 2.598 80 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.215 80 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.215 80 G C 0.985 175.943 174.900 0.097 0.000 1.131 80 G CA 0.324 45.474 45.100 0.084 0.000 0.785 80 G HN 0.544 nan 8.290 nan 0.000 0.539 81 N N 0.294 119.076 118.700 0.137 0.000 2.338 81 N HA 0.232 4.972 4.740 -0.001 0.000 0.251 81 N C 1.806 177.362 175.510 0.076 0.000 1.199 81 N CA 0.401 53.509 53.050 0.096 0.000 0.879 81 N CB 1.067 39.615 38.487 0.103 0.000 1.159 81 N HN 0.212 nan 8.380 nan 0.000 0.514 82 A N 1.199 124.072 122.820 0.088 0.000 1.940 82 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 82 A C 2.097 179.721 177.584 0.066 0.000 1.176 82 A CA 1.364 53.457 52.037 0.094 0.000 0.631 82 A CB -0.296 18.759 19.000 0.091 0.000 0.814 82 A HN 0.399 nan 8.150 nan 0.000 0.446 83 E N -0.400 119.822 120.200 0.037 0.000 2.085 83 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 83 E C 2.201 178.796 176.600 -0.008 0.000 0.994 83 E CA 1.399 57.809 56.400 0.018 0.000 0.801 83 E CB -0.196 29.509 29.700 0.008 0.000 0.743 83 E HN 0.563 nan 8.360 nan 0.000 0.453 84 S N -0.137 115.547 115.700 -0.026 0.000 2.368 84 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 84 S C 1.989 176.539 174.600 -0.084 0.000 1.030 84 S CA 1.137 59.300 58.200 -0.061 0.000 0.999 84 S CB -0.283 62.864 63.200 -0.088 0.000 0.844 84 S HN 0.341 nan 8.310 nan 0.000 0.459 85 I N 1.575 122.109 120.570 -0.060 0.000 2.179 85 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 85 I C 2.795 178.827 176.117 -0.141 0.000 1.088 85 I CA 1.208 62.464 61.300 -0.073 0.000 1.357 85 I CB -0.486 37.541 38.000 0.046 0.000 1.051 85 I HN 0.390 nan 8.210 nan 0.000 0.409 86 A N 0.567 123.370 122.820 -0.028 0.000 1.933 86 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 86 A C 2.529 180.037 177.584 -0.128 0.000 1.175 86 A CA 1.757 53.766 52.037 -0.047 0.000 0.628 86 A CB -0.821 18.251 19.000 0.119 0.000 0.814 86 A HN 0.430 nan 8.150 nan 0.000 0.444 87 A N -0.065 122.702 122.820 -0.088 0.000 1.877 87 A HA 0.149 4.469 4.320 -0.001 0.000 0.216 87 A C 2.502 180.008 177.584 -0.130 0.000 1.186 87 A CA 2.116 54.099 52.037 -0.090 0.000 0.620 87 A CB -1.019 17.943 19.000 -0.063 0.000 0.822 87 A HN 1.065 nan 8.150 nan 0.000 0.443 88 A N -0.294 122.433 122.820 -0.156 0.000 1.969 88 A HA 0.204 4.523 4.320 -0.001 0.000 0.218 88 A C 2.464 179.909 177.584 -0.231 0.000 1.169 88 A CA 1.929 53.865 52.037 -0.168 0.000 0.635 88 A CB -0.894 18.008 19.000 -0.164 0.000 0.810 88 A HN 1.010 nan 8.150 nan 0.000 0.445 89 A N -0.050 122.543 122.820 -0.378 0.000 1.877 89 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 89 A C 2.127 179.535 177.584 -0.294 0.000 1.186 89 A CA 1.949 53.673 52.037 -0.522 0.000 0.620 89 A CB -0.470 17.740 19.000 -1.316 0.000 0.822 89 A HN 0.536 nan 8.150 nan 0.000 0.443 90 K N -0.157 120.114 120.400 -0.215 0.000 2.103 90 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 90 K C 1.883 178.431 176.600 -0.086 0.000 1.048 90 K CA 1.561 57.784 56.287 -0.107 0.000 0.930 90 K CB -0.183 32.276 32.500 -0.068 0.000 0.716 90 K HN 0.608 nan 8.250 nan 0.000 0.444 91 E N 0.129 120.271 120.200 -0.097 0.000 2.097 91 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 91 E C 2.007 178.565 176.600 -0.070 0.000 1.000 91 E CA 1.748 58.102 56.400 -0.076 0.000 0.804 91 E CB -0.088 29.564 29.700 -0.080 0.000 0.740 91 E HN 0.456 nan 8.360 nan 0.000 0.454 92 M N -0.137 119.409 119.600 -0.090 0.000 2.388 92 M HA -0.028 4.452 4.480 -0.001 0.000 0.265 92 M C 2.216 178.483 176.300 -0.056 0.000 1.088 92 M CA 0.786 56.043 55.300 -0.073 0.000 1.134 92 M CB 0.032 32.579 32.600 -0.089 0.000 1.384 92 M HN 0.077 nan 8.290 nan 0.000 0.447 93 I N 0.319 120.857 120.570 -0.053 0.000 2.353 93 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 93 I C 1.618 177.728 176.117 -0.011 0.000 1.119 93 I CA 0.544 61.832 61.300 -0.020 0.000 1.417 93 I CB -0.348 37.655 38.000 0.004 0.000 1.078 93 I HN 0.389 nan 8.210 nan 0.000 0.421 94 Q N 0.624 120.413 119.800 -0.019 0.000 2.535 94 Q HA 0.081 4.421 4.340 -0.001 0.000 0.228 94 Q C 0.767 176.757 176.000 -0.016 0.000 1.062 94 Q CA -0.161 55.635 55.803 -0.010 0.000 0.967 94 Q CB 1.219 29.947 28.738 -0.016 0.000 1.273 94 Q HN 0.009 nan 8.270 nan 0.000 0.554 95 V N 0.206 120.113 119.914 -0.011 0.000 2.436 95 V HA 0.024 4.143 4.120 -0.001 0.000 0.240 95 V C 1.056 177.140 176.094 -0.016 0.000 1.040 95 V CA 1.614 63.904 62.300 -0.016 0.000 1.052 95 V CB 0.321 32.136 31.823 -0.013 0.000 0.707 95 V HN 1.052 nan 8.190 nan 0.000 0.469 96 T N -2.514 112.033 114.554 -0.011 0.000 2.916 96 T HA 0.354 4.704 4.350 -0.001 0.000 0.292 96 T C 0.698 175.389 174.700 -0.014 0.000 1.064 96 T CA -0.345 61.747 62.100 -0.013 0.000 1.011 96 T CB 2.176 71.037 68.868 -0.011 0.000 1.152 96 T HN 0.399 nan 8.240 nan 0.000 0.510 97 E N 0.483 120.673 120.200 -0.016 0.000 2.160 97 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 97 E C 0.187 176.778 176.600 -0.015 0.000 0.991 97 E CA 1.075 57.465 56.400 -0.017 0.000 0.810 97 E CB -0.159 29.530 29.700 -0.018 0.000 0.742 97 E HN 0.591 nan 8.360 nan 0.000 0.466 98 D N 1.807 122.199 120.400 -0.013 0.000 2.643 98 D HA 0.035 4.675 4.640 -0.001 0.000 0.244 98 D C -0.187 176.107 176.300 -0.010 0.000 1.257 98 D CA -0.018 53.975 54.000 -0.012 0.000 0.831 98 D CB 0.130 40.923 40.800 -0.012 0.000 1.043 98 D HN 0.252 nan 8.370 nan 0.000 0.488 99 D N -0.232 120.164 120.400 -0.007 0.000 2.469 99 D HA -0.030 4.610 4.640 -0.001 0.000 0.278 99 D C 0.829 177.127 176.300 -0.003 0.000 1.231 99 D CA -0.384 53.615 54.000 -0.002 0.000 1.075 99 D CB 0.508 41.311 40.800 0.004 0.000 1.121 99 D HN -0.180 nan 8.370 nan 0.000 0.571 100 D N -1.730 118.673 120.400 0.004 0.000 2.352 100 D HA 0.018 4.658 4.640 -0.001 0.000 0.236 100 D C -0.263 176.038 176.300 0.001 0.000 1.148 100 D CA -0.336 53.661 54.000 -0.004 0.000 0.844 100 D CB -1.058 39.739 40.800 -0.005 0.000 0.933 100 D HN 0.162 nan 8.370 nan 0.000 0.507 101 T N 1.237 115.796 114.554 0.009 0.000 2.916 101 T HA 0.179 4.529 4.350 -0.001 0.000 0.303 101 T C -0.050 174.648 174.700 -0.004 0.000 1.025 101 T CA -0.208 61.900 62.100 0.014 0.000 1.142 101 T CB 0.623 69.499 68.868 0.013 0.000 0.947 101 T HN 0.223 nan 8.240 nan 0.000 0.544 102 N N 1.964 120.660 118.700 -0.006 0.000 2.295 102 N HA 0.494 5.233 4.740 -0.001 0.000 0.293 102 N C -1.733 173.777 175.510 0.000 0.000 1.040 102 N CA -0.691 52.347 53.050 -0.019 0.000 0.840 102 N CB 1.594 40.051 38.487 -0.050 0.000 1.468 102 N HN 0.290 nan 8.380 nan 0.000 0.478 103 V N 2.599 122.519 119.914 0.010 0.000 2.482 103 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 103 V C -0.738 175.375 176.094 0.031 0.000 1.026 103 V CA -0.709 61.619 62.300 0.046 0.000 0.856 103 V CB 1.305 33.172 31.823 0.074 0.000 1.001 103 V HN 0.760 nan 8.190 nan 0.000 0.424 104 E N 4.905 125.119 120.200 0.023 0.000 2.263 104 E HA 0.555 4.905 4.350 -0.001 0.000 0.268 104 E C -1.355 175.253 176.600 0.014 0.000 0.884 104 E CA -0.709 55.695 56.400 0.006 0.000 0.766 104 E CB 1.831 31.518 29.700 -0.022 0.000 1.196 104 E HN 0.617 nan 8.360 nan 0.000 0.416 105 L N 4.551 125.788 121.223 0.023 0.000 2.439 105 L HA 0.383 4.723 4.340 -0.001 0.000 0.269 105 L C -0.161 176.714 176.870 0.008 0.000 1.179 105 L CA -0.149 54.706 54.840 0.024 0.000 0.828 105 L CB 0.382 42.461 42.059 0.033 0.000 1.106 105 L HN 0.491 nan 8.230 nan 0.000 0.467 106 L N 0.936 122.162 121.223 0.005 0.000 2.393 106 L HA 0.540 4.880 4.340 -0.001 0.000 0.260 106 L C 0.648 177.521 176.870 0.006 0.000 1.002 106 L CA -0.632 54.209 54.840 0.002 0.000 0.818 106 L CB 1.918 43.974 42.059 -0.004 0.000 1.369 106 L HN 0.781 nan 8.230 nan 0.000 0.412 107 G N 0.692 109.496 108.800 0.007 0.000 2.221 107 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.265 107 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.265 107 G C 0.834 175.741 174.900 0.011 0.000 1.041 107 G CA 0.552 45.657 45.100 0.009 0.000 0.807 107 G HN 1.595 nan 8.290 nan 0.000 0.502 108 G N -1.450 107.357 108.800 0.013 0.000 2.176 108 G HA2 0.303 4.263 3.960 -0.001 0.000 0.252 108 G HA3 0.303 4.263 3.960 -0.001 0.000 0.252 108 G C 1.844 176.757 174.900 0.022 0.000 1.024 108 G CA 0.860 45.969 45.100 0.016 0.000 0.755 108 G HN 2.670 nan 8.290 nan 0.000 0.507 109 G N -1.090 107.724 108.800 0.023 0.000 2.176 109 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.253 109 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.253 109 G C 1.074 175.992 174.900 0.030 0.000 0.979 109 G CA 1.255 46.375 45.100 0.034 0.000 0.641 109 G HN 0.933 nan 8.290 nan 0.000 0.530 110 K N -0.751 119.660 120.400 0.018 0.000 2.217 110 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 110 K C 1.370 177.967 176.600 -0.006 0.000 1.051 110 K CA 0.728 57.021 56.287 0.010 0.000 0.952 110 K CB 0.086 32.590 32.500 0.007 0.000 0.736 110 K HN 0.290 nan 8.250 nan 0.000 0.453 111 R N -0.804 119.690 120.500 -0.010 0.000 2.854 111 R HA 0.543 4.883 4.340 -0.001 0.000 0.271 111 R C -1.638 174.640 176.300 -0.037 0.000 0.994 111 R CA -0.545 55.535 56.100 -0.033 0.000 0.945 111 R CB 2.070 32.358 30.300 -0.021 0.000 1.194 111 R HN 0.055 nan 8.270 nan 0.000 0.476 112 A N 1.738 124.512 122.820 -0.076 0.000 2.393 112 A HA 0.591 4.910 4.320 -0.001 0.000 0.306 112 A C -1.487 176.053 177.584 -0.074 0.000 1.050 112 A CA -0.704 51.302 52.037 -0.052 0.000 0.724 112 A CB 1.164 20.151 19.000 -0.023 0.000 1.248 112 A HN 0.671 nan 8.150 nan 0.000 0.424 113 L N 2.952 124.142 121.223 -0.055 0.000 2.292 113 L HA 0.746 5.086 4.340 -0.001 0.000 0.284 113 L C -1.246 175.591 176.870 -0.054 0.000 1.065 113 L CA -0.433 54.350 54.840 -0.095 0.000 0.806 113 L CB 1.169 43.166 42.059 -0.104 0.000 1.175 113 L HN 0.446 nan 8.230 nan 0.000 0.431 114 V N 4.820 124.694 119.914 -0.066 0.000 2.588 114 V HA 0.409 4.528 4.120 -0.001 0.000 0.304 114 V C -0.696 175.383 176.094 -0.025 0.000 1.042 114 V CA -0.555 61.749 62.300 0.007 0.000 0.877 114 V CB 1.779 33.653 31.823 0.086 0.000 0.996 114 V HN 0.766 nan 8.190 nan 0.000 0.425 115 Q N 3.196 122.992 119.800 -0.007 0.000 2.339 115 Q HA 0.522 4.861 4.340 -0.001 0.000 0.268 115 Q C -0.907 175.131 176.000 0.065 0.000 1.027 115 Q CA -0.611 55.192 55.803 -0.000 0.000 0.759 115 Q CB 2.578 31.284 28.738 -0.053 0.000 1.244 115 Q HN 0.594 nan 8.270 nan 0.000 0.464 116 V N 4.828 124.826 119.914 0.141 0.000 2.715 116 V HA 0.135 4.254 4.120 -0.001 0.000 0.299 116 V C -1.796 174.456 176.094 0.263 0.000 1.054 116 V CA -1.221 61.210 62.300 0.217 0.000 1.077 116 V CB 0.428 32.464 31.823 0.355 0.000 0.972 116 V HN 0.634 nan 8.190 nan 0.000 0.484 117 P HA 0.095 nan 4.420 nan 0.000 0.268 117 P C 0.630 178.096 177.300 0.276 0.000 1.204 117 P CA 0.148 63.342 63.100 0.157 0.000 0.768 117 P CB 0.785 32.531 31.700 0.076 0.000 0.842 118 S N 2.968 118.802 115.700 0.223 0.000 2.387 118 S HA -0.205 4.264 4.470 -0.001 0.000 0.230 118 S C 2.040 176.800 174.600 0.266 0.000 1.035 118 S CA 1.779 60.144 58.200 0.274 0.000 1.014 118 S CB -0.786 62.482 63.200 0.113 0.000 0.836 118 S HN 0.671 nan 8.310 nan 0.000 0.466 119 A N 1.717 124.621 122.820 0.140 0.000 1.978 119 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 119 A C 2.129 179.728 177.584 0.024 0.000 1.170 119 A CA 1.299 53.380 52.037 0.074 0.000 0.636 119 A CB -0.455 18.565 19.000 0.034 0.000 0.810 119 A HN 0.430 nan 8.150 nan 0.000 0.448 120 R N -1.676 118.799 120.500 -0.042 0.000 2.120 120 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 120 R C 1.564 177.629 176.300 -0.392 0.000 1.123 120 R CA 1.568 57.508 56.100 -0.266 0.000 0.975 120 R CB -0.395 29.657 30.300 -0.413 0.000 0.866 120 R HN 0.619 nan 8.270 nan 0.000 0.446 121 F N 0.594 120.563 119.950 0.031 0.000 2.367 121 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 121 F C 1.741 177.562 175.800 0.034 0.000 1.094 121 F CA 0.730 58.755 58.000 0.042 0.000 1.409 121 F CB -0.037 38.998 39.000 0.059 0.000 1.064 121 F HN -0.092 nan 8.300 nan 0.000 0.528 122 D N -0.623 119.859 120.400 0.137 0.000 2.317 122 D HA -0.044 4.595 4.640 -0.001 0.000 0.211 122 D C 1.605 177.932 176.300 0.044 0.000 0.966 122 D CA 0.755 54.809 54.000 0.091 0.000 0.876 122 D CB 0.235 41.077 40.800 0.070 0.000 0.927 122 D HN 0.162 nan 8.370 nan 0.000 0.519 123 V N -0.022 119.896 119.914 0.007 0.000 3.006 123 V HA 0.507 4.626 4.120 -0.001 0.000 0.357 123 V C -0.274 175.801 176.094 -0.032 0.000 1.377 123 V CA -0.155 62.138 62.300 -0.012 0.000 1.198 123 V CB -0.055 31.755 31.823 -0.022 0.000 1.216 123 V HN 0.053 nan 8.190 nan 0.000 0.520 124 A N -0.372 122.435 122.820 -0.021 0.000 2.384 124 A HA 0.869 5.188 4.320 -0.001 0.000 0.312 124 A C 1.049 178.649 177.584 0.027 0.000 1.113 124 A CA 0.168 52.188 52.037 -0.029 0.000 0.779 124 A CB 1.826 20.775 19.000 -0.085 0.000 1.307 124 A HN 0.615 nan 8.150 nan 0.000 0.436 125 A N 0.338 123.167 122.820 0.015 0.000 1.968 125 A HA 0.303 4.623 4.320 -0.001 0.000 0.217 125 A C 0.984 178.607 177.584 0.066 0.000 1.169 125 A CA 2.081 54.138 52.037 0.033 0.000 0.638 125 A CB -0.336 18.669 19.000 0.009 0.000 0.812 125 A HN 0.982 nan 8.150 nan 0.000 0.446 126 E N -3.066 117.171 120.200 0.062 0.000 3.176 126 E HA 0.449 4.799 4.350 -0.001 0.000 0.127 126 E C 0.169 176.907 176.600 0.230 0.000 0.963 126 E CA 0.004 56.461 56.400 0.096 0.000 0.818 126 E CB -0.151 29.493 29.700 -0.094 0.000 2.051 126 E HN 0.351 nan 8.360 nan 0.000 0.408 127 Y N -2.015 118.413 120.300 0.213 0.000 2.563 127 Y HA 0.582 5.132 4.550 -0.001 0.000 0.250 127 Y C 1.149 177.240 175.900 0.318 0.000 1.126 127 Y CA -0.283 58.016 58.100 0.330 0.000 1.231 127 Y CB 0.369 38.920 38.460 0.152 0.000 1.288 127 Y HN 0.196 nan 8.280 nan 0.000 0.537 128 S N 0.933 116.571 115.700 -0.103 0.000 2.515 128 S HA 0.005 4.474 4.470 -0.001 0.000 0.231 128 S C 2.158 176.808 174.600 0.082 0.000 0.987 128 S CA 0.859 59.058 58.200 -0.002 0.000 0.936 128 S CB -0.194 62.932 63.200 -0.123 0.000 0.766 128 S HN 0.669 nan 8.310 nan 0.000 0.528 129 A N 1.653 124.511 122.820 0.064 0.000 2.024 129 A HA 0.054 4.373 4.320 -0.001 0.000 0.220 129 A C 2.293 179.940 177.584 0.106 0.000 1.164 129 A CA 1.540 53.554 52.037 -0.039 0.000 0.643 129 A CB -0.853 17.926 19.000 -0.369 0.000 0.806 129 A HN 0.519 nan 8.150 nan 0.000 0.451 130 A N 0.542 123.592 122.820 0.383 0.000 1.845 130 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 130 A C 0.431 178.127 177.584 0.186 0.000 1.195 130 A CA 1.705 53.969 52.037 0.379 0.000 0.616 130 A CB -1.459 17.793 19.000 0.420 0.000 0.832 130 A HN 0.504 nan 8.150 nan 0.000 0.443 131 P HA -0.065 nan 4.420 nan 0.000 0.219 131 P C 1.485 178.732 177.300 -0.088 0.000 1.150 131 P CA 0.856 63.962 63.100 0.010 0.000 0.814 131 P CB -0.118 31.577 31.700 -0.008 0.000 0.787 132 L N -1.006 120.182 121.223 -0.060 0.000 2.131 132 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 132 L C 2.675 179.524 176.870 -0.036 0.000 1.087 132 L CA 0.859 55.644 54.840 -0.092 0.000 0.767 132 L CB -0.872 41.154 42.059 -0.056 0.000 0.917 132 L HN -0.195 nan 8.230 nan 0.000 0.441 133 V N -0.519 119.391 119.914 -0.007 0.000 2.358 133 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 133 V C 2.558 178.679 176.094 0.046 0.000 1.047 133 V CA 2.248 64.550 62.300 0.004 0.000 1.035 133 V CB -0.603 31.215 31.823 -0.008 0.000 0.658 133 V HN 0.450 nan 8.190 nan 0.000 0.452 134 T N 0.469 115.071 114.554 0.080 0.000 2.708 134 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 134 T C 2.086 176.901 174.700 0.191 0.000 1.037 134 T CA 1.724 63.923 62.100 0.164 0.000 1.146 134 T CB -0.466 68.483 68.868 0.136 0.000 0.865 134 T HN 0.565 nan 8.240 nan 0.000 0.435 135 A N 0.760 123.613 122.820 0.056 0.000 1.883 135 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 135 A C 2.535 180.165 177.584 0.076 0.000 1.186 135 A CA 2.424 54.482 52.037 0.035 0.000 0.624 135 A CB -1.339 17.602 19.000 -0.098 0.000 0.822 135 A HN 0.478 nan 8.150 nan 0.000 0.444 136 T N -0.889 113.689 114.554 0.039 0.000 2.857 136 T HA 0.084 4.433 4.350 -0.001 0.000 0.266 136 T C 1.971 176.688 174.700 0.029 0.000 1.048 136 T CA 1.710 63.828 62.100 0.030 0.000 1.139 136 T CB -0.430 68.444 68.868 0.009 0.000 0.874 136 T HN 0.536 nan 8.240 nan 0.000 0.455 137 A N 0.022 122.857 122.820 0.026 0.000 1.933 137 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 137 A C 1.950 179.464 177.584 -0.117 0.000 1.175 137 A CA 1.286 53.286 52.037 -0.061 0.000 0.628 137 A CB -0.947 18.002 19.000 -0.085 0.000 0.814 137 A HN 0.578 nan 8.150 nan 0.000 0.444 138 F N -0.534 119.410 119.950 -0.010 0.000 2.206 138 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 138 F C 2.414 178.221 175.800 0.011 0.000 1.090 138 F CA 1.276 59.277 58.000 0.001 0.000 1.323 138 F CB -0.325 38.677 39.000 0.003 0.000 1.028 138 F HN 0.020 nan 8.300 nan 0.000 0.492 139 V N -0.197 119.812 119.914 0.159 0.000 2.295 139 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 139 V C 2.224 178.352 176.094 0.057 0.000 1.049 139 V CA 1.984 64.344 62.300 0.101 0.000 1.024 139 V CB -0.668 31.196 31.823 0.068 0.000 0.648 139 V HN 0.357 nan 8.190 nan 0.000 0.447 140 Q N -0.538 119.273 119.800 0.019 0.000 2.119 140 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 140 Q C 2.374 178.354 176.000 -0.035 0.000 0.972 140 Q CA 1.639 57.434 55.803 -0.013 0.000 0.847 140 Q CB -0.351 28.366 28.738 -0.033 0.000 0.903 140 Q HN 0.681 nan 8.270 nan 0.000 0.433 141 A N 0.591 123.368 122.820 -0.071 0.000 1.969 141 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 141 A C 1.967 179.522 177.584 -0.048 0.000 1.169 141 A CA 0.895 52.866 52.037 -0.111 0.000 0.635 141 A CB -0.409 18.451 19.000 -0.233 0.000 0.810 141 A HN 0.275 nan 8.150 nan 0.000 0.445 142 I N -0.549 120.055 120.570 0.058 0.000 2.286 142 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 142 I C 2.237 178.459 176.117 0.174 0.000 1.104 142 I CA 1.056 62.461 61.300 0.175 0.000 1.397 142 I CB -0.241 37.907 38.000 0.245 0.000 1.072 142 I HN 0.272 nan 8.210 nan 0.000 0.417 143 I N 1.049 121.683 120.570 0.107 0.000 2.208 143 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 143 I C 2.066 178.208 176.117 0.041 0.000 1.097 143 I CA 1.386 62.740 61.300 0.091 0.000 1.363 143 I CB -0.441 37.586 38.000 0.045 0.000 1.051 143 I HN 0.319 nan 8.210 nan 0.000 0.413 144 N N 0.279 118.967 118.700 -0.019 0.000 2.270 144 N HA -0.176 4.564 4.740 -0.001 0.000 0.181 144 N C 1.762 177.191 175.510 -0.136 0.000 1.016 144 N CA 0.851 53.863 53.050 -0.063 0.000 0.870 144 N CB -0.265 38.175 38.487 -0.077 0.000 0.979 144 N HN 0.302 nan 8.380 nan 0.000 0.431 145 E N 0.099 120.153 120.200 -0.243 0.000 2.085 145 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 145 E C 0.508 176.723 176.600 -0.641 0.000 0.994 145 E CA 1.282 57.351 56.400 -0.551 0.000 0.801 145 E CB -0.111 29.042 29.700 -0.911 0.000 0.743 145 E HN 0.348 nan 8.360 nan 0.000 0.453 146 F N -0.224 119.727 119.950 0.003 0.000 2.678 146 F HA 0.243 4.769 4.527 -0.002 0.000 0.305 146 F C 0.296 176.100 175.800 0.007 0.000 1.090 146 F CA 0.060 58.065 58.000 0.008 0.000 1.272 146 F CB 0.253 39.261 39.000 0.013 0.000 1.060 146 F HN -0.147 nan 8.300 nan 0.000 0.576 147 D N 1.509 121.967 120.400 0.097 0.000 2.686 147 D HA -0.184 4.455 4.640 -0.001 0.000 0.235 147 D C -0.319 176.036 176.300 0.092 0.000 1.160 147 D CA 0.177 54.218 54.000 0.067 0.000 0.645 147 D CB -0.912 39.917 40.800 0.048 0.000 1.039 147 D HN -0.011 nan 8.370 nan 0.000 0.423 148 V N 1.108 121.092 119.914 0.116 0.000 2.673 148 V HA 0.119 4.238 4.120 -0.001 0.000 0.303 148 V C 1.453 177.578 176.094 0.052 0.000 1.046 148 V CA 0.363 62.721 62.300 0.096 0.000 1.126 148 V CB 1.106 32.992 31.823 0.104 0.000 0.934 148 V HN 0.538 nan 8.190 nan 0.000 0.487 149 S N 5.176 120.911 115.700 0.057 0.000 2.608 149 S HA 0.198 4.667 4.470 -0.001 0.000 0.261 149 S C 1.174 175.727 174.600 -0.078 0.000 1.314 149 S CA 0.039 58.253 58.200 0.022 0.000 0.992 149 S CB 0.621 63.904 63.200 0.139 0.000 0.935 149 S HN 0.781 nan 8.310 nan 0.000 0.564 150 M N 0.693 120.141 119.600 -0.253 0.000 2.202 150 M HA -0.103 4.377 4.480 -0.001 0.000 0.262 150 M C 0.952 177.016 176.300 -0.394 0.000 1.063 150 M CA 1.667 56.744 55.300 -0.370 0.000 1.097 150 M CB -0.381 31.870 32.600 -0.582 0.000 1.382 150 M HN 0.862 nan 8.290 nan 0.000 0.413 151 Y N -0.054 120.254 120.300 0.014 0.000 2.373 151 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 151 Y C 1.769 177.676 175.900 0.013 0.000 1.129 151 Y CA 0.876 58.983 58.100 0.012 0.000 1.226 151 Y CB -0.336 38.130 38.460 0.010 0.000 1.000 151 Y HN 0.312 nan 8.280 nan 0.000 0.549 152 D N -1.269 119.197 120.400 0.110 0.000 2.417 152 D HA 0.181 4.821 4.640 -0.001 0.000 0.207 152 D C 2.079 178.405 176.300 0.043 0.000 1.075 152 D CA 0.688 54.735 54.000 0.079 0.000 0.851 152 D CB -0.070 40.778 40.800 0.079 0.000 0.976 152 D HN 0.217 nan 8.370 nan 0.000 0.505 153 A N 1.893 124.725 122.820 0.021 0.000 1.972 153 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 153 A C 1.874 179.473 177.584 0.024 0.000 1.169 153 A CA 1.881 53.930 52.037 0.020 0.000 0.635 153 A CB -0.962 18.038 19.000 0.001 0.000 0.810 153 A HN 0.415 nan 8.150 nan 0.000 0.446 154 N N -0.779 117.932 118.700 0.019 0.000 2.348 154 N HA -0.189 4.550 4.740 -0.001 0.000 0.185 154 N C 1.396 176.925 175.510 0.031 0.000 1.019 154 N CA 1.855 54.919 53.050 0.024 0.000 0.880 154 N CB -0.385 38.115 38.487 0.021 0.000 0.965 154 N HN 0.332 nan 8.380 nan 0.000 0.437 155 M N 0.188 119.807 119.600 0.032 0.000 2.254 155 M HA 0.037 4.516 4.480 -0.001 0.000 0.265 155 M C 1.801 178.121 176.300 0.033 0.000 1.066 155 M CA 0.600 55.918 55.300 0.031 0.000 1.123 155 M CB -0.618 31.998 32.600 0.027 0.000 1.388 155 M HN 0.137 nan 8.290 nan 0.000 0.425 156 V N 0.585 120.522 119.914 0.038 0.000 2.358 156 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 156 V C 2.492 178.615 176.094 0.049 0.000 1.047 156 V CA 1.790 64.119 62.300 0.048 0.000 1.035 156 V CB -0.850 31.011 31.823 0.064 0.000 0.658 156 V HN 0.352 nan 8.190 nan 0.000 0.452 157 K N 1.651 122.079 120.400 0.045 0.000 2.063 157 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 157 K C 2.016 178.646 176.600 0.049 0.000 1.048 157 K CA 2.018 58.333 56.287 0.047 0.000 0.928 157 K CB -0.846 31.680 32.500 0.044 0.000 0.713 157 K HN 0.362 nan 8.250 nan 0.000 0.442 158 A N 0.502 123.350 122.820 0.046 0.000 1.933 158 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 158 A C 2.382 179.993 177.584 0.045 0.000 1.175 158 A CA 1.989 54.055 52.037 0.049 0.000 0.628 158 A CB -1.018 18.006 19.000 0.041 0.000 0.814 158 A HN 0.453 nan 8.150 nan 0.000 0.444 159 A N -0.800 122.042 122.820 0.037 0.000 1.969 159 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 159 A C 2.176 179.775 177.584 0.026 0.000 1.169 159 A CA 1.700 53.755 52.037 0.030 0.000 0.635 159 A CB -0.571 18.444 19.000 0.025 0.000 0.810 159 A HN 0.343 nan 8.150 nan 0.000 0.445 160 V N -1.390 118.540 119.914 0.027 0.000 2.331 160 V HA -0.047 4.073 4.120 -0.001 0.000 0.242 160 V C 2.121 178.211 176.094 -0.006 0.000 1.034 160 V CA 1.777 64.082 62.300 0.009 0.000 1.027 160 V CB -0.227 31.611 31.823 0.024 0.000 0.667 160 V HN 0.494 nan 8.190 nan 0.000 0.457 161 L N -0.798 120.432 121.223 0.011 0.000 2.731 161 L HA 0.581 4.921 4.340 -0.001 0.000 0.240 161 L C 0.959 177.897 176.870 0.114 0.000 1.120 161 L CA 1.227 56.066 54.840 -0.001 0.000 0.913 161 L CB 0.175 42.206 42.059 -0.047 0.000 1.213 161 L HN 0.461 nan 8.230 nan 0.000 0.515 162 G N 0.283 109.145 108.800 0.104 0.000 2.512 162 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.240 162 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.240 162 G C 0.671 175.653 174.900 0.136 0.000 1.246 162 G CA 0.198 45.370 45.100 0.121 0.000 0.919 162 G HN 0.219 nan 8.290 nan 0.000 0.577 163 R N -0.482 120.101 120.500 0.138 0.000 2.310 163 R HA 0.161 4.501 4.340 -0.001 0.000 0.202 163 R C 0.745 177.120 176.300 0.124 0.000 0.933 163 R CA 0.014 56.176 56.100 0.103 0.000 1.054 163 R CB -0.326 30.016 30.300 0.071 0.000 0.985 163 R HN 0.498 nan 8.270 nan 0.000 0.489 164 Y N 2.127 122.490 120.300 0.105 0.000 2.526 164 Y HA 0.077 4.627 4.550 -0.001 0.000 0.330 164 Y C -1.742 174.211 175.900 0.087 0.000 1.156 164 Y CA -1.725 56.448 58.100 0.122 0.000 1.419 164 Y CB 1.110 39.731 38.460 0.268 0.000 1.250 164 Y HN 0.032 nan 8.280 nan 0.000 0.540 165 P HA 0.016 nan 4.420 nan 0.000 0.282 165 P C 0.447 177.534 177.300 -0.355 0.000 1.373 165 P CA 0.178 62.675 63.100 -1.005 0.000 1.001 165 P CB 0.778 31.896 31.700 -0.969 0.000 1.489 166 Q N 2.395 122.089 119.800 -0.175 0.000 2.061 166 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 166 Q C 0.823 176.794 176.000 -0.048 0.000 0.984 166 Q CA 1.537 57.288 55.803 -0.085 0.000 0.846 166 Q CB -0.945 27.766 28.738 -0.045 0.000 0.902 166 Q HN 0.279 nan 8.270 nan 0.000 0.421 167 S N -1.159 114.539 115.700 -0.004 0.000 2.601 167 S HA 0.248 4.717 4.470 -0.001 0.000 0.271 167 S C 1.197 175.848 174.600 0.085 0.000 1.305 167 S CA -0.339 57.883 58.200 0.037 0.000 1.022 167 S CB 1.579 64.818 63.200 0.064 0.000 0.940 167 S HN 0.105 nan 8.310 nan 0.000 0.525 168 V N 1.440 121.393 119.914 0.065 0.000 2.358 168 V HA -0.077 4.042 4.120 -0.001 0.000 0.246 168 V C 1.374 177.515 176.094 0.078 0.000 1.047 168 V CA 1.613 63.968 62.300 0.093 0.000 1.035 168 V CB -0.954 30.880 31.823 0.019 0.000 0.658 168 V HN 0.846 nan 8.190 nan 0.000 0.452 169 E N -1.210 118.984 120.200 -0.009 0.000 2.322 169 E HA 0.229 4.579 4.350 -0.001 0.000 0.257 169 E C -1.040 175.544 176.600 -0.027 0.000 1.155 169 E CA -0.705 55.586 56.400 -0.182 0.000 0.936 169 E CB 0.394 30.028 29.700 -0.109 0.000 1.130 169 E HN 0.338 nan 8.360 nan 0.000 0.465 170 Y N 1.103 121.427 120.300 0.039 0.000 2.623 170 Y HA 0.133 4.682 4.550 -0.001 0.000 0.341 170 Y C 0.275 176.211 175.900 0.059 0.000 1.292 170 Y CA -0.209 57.921 58.100 0.051 0.000 1.840 170 Y CB -0.677 37.770 38.460 -0.021 0.000 1.865 170 Y HN 0.233 nan 8.280 nan 0.000 0.440 171 M N 2.252 121.966 119.600 0.190 0.000 2.220 171 M HA 0.419 4.899 4.480 -0.001 0.000 0.343 171 M C 1.013 177.375 176.300 0.103 0.000 1.470 171 M CA 0.833 56.199 55.300 0.111 0.000 1.161 171 M CB 0.032 32.680 32.600 0.081 0.000 1.737 171 M HN 0.836 nan 8.290 nan 0.000 0.464 172 G N 3.008 111.859 108.800 0.085 0.000 2.159 172 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.227 172 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.227 172 G C 0.122 175.064 174.900 0.070 0.000 0.986 172 G CA 0.005 45.145 45.100 0.068 0.000 0.651 172 G HN 1.134 nan 8.290 nan 0.000 0.523 173 A N -0.124 122.751 122.820 0.093 0.000 2.466 173 A HA 0.547 4.867 4.320 -0.001 0.000 0.238 173 A C 0.921 178.527 177.584 0.036 0.000 1.074 173 A CA 0.573 52.651 52.037 0.068 0.000 0.774 173 A CB 0.190 19.244 19.000 0.089 0.000 1.015 173 A HN 0.351 nan 8.150 nan 0.000 0.498 174 N N 0.421 119.125 118.700 0.006 0.000 2.458 174 N HA 0.248 4.987 4.740 -0.001 0.000 0.274 174 N C -0.489 174.995 175.510 -0.043 0.000 1.242 174 N CA 0.198 53.240 53.050 -0.013 0.000 0.904 174 N CB 0.114 38.591 38.487 -0.016 0.000 1.206 174 N HN 0.746 nan 8.380 nan 0.000 0.510 175 I N -2.950 117.599 120.570 -0.035 0.000 3.002 175 I HA 0.936 5.106 4.170 -0.001 0.000 0.310 175 I C -1.033 175.090 176.117 0.009 0.000 1.087 175 I CA -1.161 60.112 61.300 -0.045 0.000 1.017 175 I CB 2.364 40.316 38.000 -0.080 0.000 1.226 175 I HN -0.198 nan 8.210 nan 0.000 0.443 176 A N 2.011 124.849 122.820 0.031 0.000 2.574 176 A HA 0.866 5.186 4.320 -0.001 0.000 0.297 176 A C -0.610 177.036 177.584 0.102 0.000 1.062 176 A CA -0.301 51.764 52.037 0.046 0.000 0.686 176 A CB 1.714 20.711 19.000 -0.006 0.000 1.285 176 A HN 0.973 nan 8.150 nan 0.000 0.403 177 T N -1.154 113.431 114.554 0.052 0.000 2.906 177 T HA 0.559 4.908 4.350 -0.001 0.000 0.295 177 T C 0.869 175.447 174.700 -0.203 0.000 1.075 177 T CA -0.643 61.498 62.100 0.067 0.000 1.005 177 T CB 1.328 70.284 68.868 0.148 0.000 1.136 177 T HN 0.442 nan 8.240 nan 0.000 0.498 178 M N 0.313 119.661 119.600 -0.421 0.000 2.254 178 M HA 0.190 4.669 4.480 -0.001 0.000 0.265 178 M C 0.455 176.655 176.300 -0.166 0.000 1.066 178 M CA 0.965 56.007 55.300 -0.430 0.000 1.123 178 M CB -0.267 31.953 32.600 -0.633 0.000 1.388 178 M HN 0.460 nan 8.290 nan 0.000 0.425 179 L N 0.257 121.391 121.223 -0.147 0.000 2.466 179 L HA 0.152 4.492 4.340 -0.001 0.000 0.257 179 L C 0.019 176.887 176.870 -0.004 0.000 1.189 179 L CA -0.276 54.477 54.840 -0.145 0.000 0.813 179 L CB 0.287 42.148 42.059 -0.330 0.000 1.118 179 L HN 0.013 nan 8.230 nan 0.000 0.471 180 D N -0.224 120.190 120.400 0.024 0.000 2.497 180 D HA 0.411 5.051 4.640 -0.001 0.000 0.243 180 D C -0.544 175.858 176.300 0.170 0.000 1.039 180 D CA -0.661 53.381 54.000 0.070 0.000 1.052 180 D CB 1.698 42.504 40.800 0.010 0.000 1.344 180 D HN 0.350 nan 8.370 nan 0.000 0.553 181 I N -1.042 119.558 120.570 0.049 0.000 2.892 181 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 181 I C -1.504 174.655 176.117 0.069 0.000 1.205 181 I CA -1.116 60.186 61.300 0.004 0.000 1.409 181 I CB 0.427 38.301 38.000 -0.210 0.000 1.367 181 I HN 0.182 nan 8.210 nan 0.000 0.597 182 P HA -0.140 nan 4.420 nan 0.000 0.222 182 P C 1.101 178.411 177.300 0.018 0.000 1.147 182 P CA 1.313 64.444 63.100 0.050 0.000 0.790 182 P CB 0.113 31.757 31.700 -0.093 0.000 0.780 183 Q N -0.009 119.778 119.800 -0.022 0.000 2.369 183 Q HA -0.031 4.309 4.340 -0.001 0.000 0.206 183 Q C 1.814 177.795 176.000 -0.032 0.000 0.963 183 Q CA 1.104 56.891 55.803 -0.027 0.000 0.894 183 Q CB -0.445 28.272 28.738 -0.035 0.000 0.965 183 Q HN 0.316 nan 8.270 nan 0.000 0.475 184 K N -0.400 119.983 120.400 -0.029 0.000 2.444 184 K HA 0.055 4.374 4.320 -0.001 0.000 0.193 184 K C -0.481 176.090 176.600 -0.047 0.000 1.024 184 K CA -0.207 56.051 56.287 -0.048 0.000 1.077 184 K CB 0.287 32.754 32.500 -0.055 0.000 0.833 184 K HN 0.062 nan 8.250 nan 0.000 0.517 185 L N 1.980 123.195 121.223 -0.014 0.000 2.490 185 L HA -0.061 4.279 4.340 -0.001 0.000 0.274 185 L C 1.519 178.306 176.870 -0.139 0.000 1.201 185 L CA 0.798 55.627 54.840 -0.018 0.000 0.869 185 L CB 0.419 42.510 42.059 0.053 0.000 1.123 185 L HN 0.084 nan 8.230 nan 0.000 0.484 186 E N 1.876 121.896 120.200 -0.300 0.000 2.208 186 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 186 E C 0.704 177.011 176.600 -0.490 0.000 0.988 186 E CA 0.816 56.952 56.400 -0.439 0.000 0.828 186 E CB 0.379 29.697 29.700 -0.637 0.000 0.763 186 E HN 0.786 nan 8.360 nan 0.000 0.478 187 G N 0.773 109.234 108.800 -0.565 0.000 2.684 187 G HA2 0.438 4.397 3.960 -0.001 0.000 0.290 187 G HA3 0.438 4.397 3.960 -0.001 0.000 0.290 187 G C -3.036 171.892 174.900 0.047 0.000 1.425 187 G CA -1.217 43.755 45.100 -0.212 0.000 0.822 187 G HN -0.234 nan 8.290 nan 0.000 0.482 188 P HA 0.311 nan 4.420 nan 0.000 0.266 188 P C 0.972 178.390 177.300 0.196 0.000 1.195 188 P CA 1.744 64.918 63.100 0.122 0.000 0.768 188 P CB 1.088 32.835 31.700 0.080 0.000 0.838 189 G N 1.308 110.206 108.800 0.163 0.000 2.176 189 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.253 189 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.253 189 G C 0.535 175.476 174.900 0.068 0.000 0.979 189 G CA -0.227 44.937 45.100 0.107 0.000 0.641 189 G HN 0.481 nan 8.290 nan 0.000 0.530 190 Y N 0.759 121.058 120.300 -0.001 0.000 2.466 190 Y HA 0.490 5.039 4.550 -0.001 0.000 0.272 190 Y C 2.616 178.494 175.900 -0.036 0.000 1.169 190 Y CA 1.098 59.182 58.100 -0.026 0.000 1.285 190 Y CB 0.124 38.566 38.460 -0.031 0.000 1.078 190 Y HN 0.413 nan 8.280 nan 0.000 0.523 191 A N -0.255 122.611 122.820 0.077 0.000 1.969 191 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 191 A C 1.944 179.449 177.584 -0.132 0.000 1.169 191 A CA 1.235 53.264 52.037 -0.013 0.000 0.635 191 A CB -0.724 18.259 19.000 -0.027 0.000 0.810 191 A HN 0.478 nan 8.150 nan 0.000 0.445 192 L N -1.063 120.079 121.223 -0.135 0.000 2.552 192 L HA -0.019 4.320 4.340 -0.001 0.000 0.227 192 L C 2.363 179.149 176.870 -0.141 0.000 1.146 192 L CA 0.373 55.118 54.840 -0.159 0.000 0.858 192 L CB -0.275 41.699 42.059 -0.140 0.000 0.969 192 L HN 0.346 nan 8.230 nan 0.000 0.451 193 R N -0.627 119.802 120.500 -0.119 0.000 2.254 193 R HA 0.028 4.367 4.340 -0.001 0.000 0.195 193 R C 0.724 176.997 176.300 -0.046 0.000 0.957 193 R CA 0.061 56.102 56.100 -0.098 0.000 1.024 193 R CB -0.082 30.142 30.300 -0.125 0.000 0.952 193 R HN 0.111 nan 8.270 nan 0.000 0.484 194 N N 1.548 120.226 118.700 -0.037 0.000 3.331 194 N HA 0.162 4.901 4.740 -0.001 0.000 0.303 194 N C -1.215 174.252 175.510 -0.073 0.000 1.326 194 N CA 0.106 53.136 53.050 -0.034 0.000 1.207 194 N CB -0.075 38.405 38.487 -0.011 0.000 1.477 194 N HN 0.109 nan 8.380 nan 0.000 0.541 195 I N 1.563 122.078 120.570 -0.092 0.000 2.468 195 I HA 0.221 4.390 4.170 -0.001 0.000 0.284 195 I C -0.138 175.889 176.117 -0.151 0.000 1.038 195 I CA -0.968 60.269 61.300 -0.106 0.000 1.083 195 I CB 1.462 39.386 38.000 -0.126 0.000 1.223 195 I HN 0.021 nan 8.210 nan 0.000 0.443 196 M N 5.515 124.947 119.600 -0.280 0.000 2.252 196 M HA 0.043 4.522 4.480 -0.001 0.000 0.348 196 M C 0.938 177.067 176.300 -0.284 0.000 1.334 196 M CA 0.618 55.682 55.300 -0.394 0.000 1.071 196 M CB 1.038 33.149 32.600 -0.814 0.000 1.763 196 M HN 0.474 nan 8.290 nan 0.000 0.452 197 V N 4.216 124.034 119.914 -0.161 0.000 2.317 197 V HA -0.347 3.772 4.120 -0.001 0.000 0.251 197 V C 1.827 177.875 176.094 -0.076 0.000 1.065 197 V CA 2.068 64.314 62.300 -0.090 0.000 1.049 197 V CB -0.809 30.990 31.823 -0.041 0.000 0.651 197 V HN 0.843 nan 8.190 nan 0.000 0.450 198 N N -0.839 117.801 118.700 -0.101 0.000 2.223 198 N HA -0.153 4.586 4.740 -0.001 0.000 0.185 198 N C 1.678 177.209 175.510 0.036 0.000 1.016 198 N CA 1.201 54.233 53.050 -0.029 0.000 0.863 198 N CB -0.428 38.048 38.487 -0.017 0.000 0.983 198 N HN 0.582 nan 8.380 nan 0.000 0.429 199 H N -0.122 118.900 119.070 -0.081 0.000 2.357 199 H HA 0.054 4.609 4.556 -0.001 0.000 0.301 199 H C 2.177 177.428 175.328 -0.129 0.000 1.082 199 H CA 0.554 56.520 56.048 -0.137 0.000 1.342 199 H CB -0.560 29.070 29.762 -0.220 0.000 1.389 199 H HN -0.022 nan 8.280 nan 0.000 0.511 200 V N 0.239 120.160 119.914 0.011 0.000 2.358 200 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 200 V C 2.645 178.745 176.094 0.010 0.000 1.047 200 V CA 1.281 63.569 62.300 -0.020 0.000 1.035 200 V CB -0.558 31.241 31.823 -0.041 0.000 0.658 200 V HN 0.197 nan 8.190 nan 0.000 0.452 201 V N 0.163 120.087 119.914 0.017 0.000 2.358 201 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 201 V C 2.645 178.765 176.094 0.042 0.000 1.047 201 V CA 1.958 64.275 62.300 0.029 0.000 1.035 201 V CB -0.983 30.857 31.823 0.028 0.000 0.658 201 V HN 0.559 nan 8.190 nan 0.000 0.452 202 A N -0.034 122.817 122.820 0.050 0.000 1.898 202 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 202 A C 2.408 180.032 177.584 0.066 0.000 1.181 202 A CA 1.827 53.898 52.037 0.057 0.000 0.620 202 A CB -0.739 18.298 19.000 0.061 0.000 0.819 202 A HN 0.552 nan 8.150 nan 0.000 0.442 203 A N -0.295 122.565 122.820 0.067 0.000 1.972 203 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 203 A C 2.160 179.817 177.584 0.122 0.000 1.169 203 A CA 2.198 54.306 52.037 0.119 0.000 0.635 203 A CB -1.064 18.008 19.000 0.119 0.000 0.810 203 A HN 0.799 nan 8.150 nan 0.000 0.446 204 T N -3.050 111.557 114.554 0.088 0.000 3.163 204 T HA 0.437 4.786 4.350 -0.001 0.000 0.252 204 T C 0.538 175.279 174.700 0.069 0.000 1.056 204 T CA 0.237 62.388 62.100 0.084 0.000 0.947 204 T CB -0.651 68.258 68.868 0.069 0.000 1.016 204 T HN 0.614 nan 8.240 nan 0.000 0.554 205 L N 0.594 121.857 121.223 0.065 0.000 3.839 205 L HA -0.297 4.043 4.340 -0.001 0.000 0.416 205 L C 0.626 177.523 176.870 0.044 0.000 1.195 205 L CA 0.791 55.663 54.840 0.054 0.000 0.946 205 L CB -2.134 39.957 42.059 0.053 0.000 1.891 205 L HN 0.528 nan 8.230 nan 0.000 0.963 206 K N -1.936 118.489 120.400 0.042 0.000 3.341 206 K HA -0.208 4.111 4.320 -0.001 0.000 0.305 206 K C 0.487 177.106 176.600 0.033 0.000 1.270 206 K CA 1.175 57.482 56.287 0.034 0.000 0.897 206 K CB -1.210 31.308 32.500 0.030 0.000 1.264 206 K HN 0.587 nan 8.250 nan 0.000 0.468 207 N N 1.616 120.339 118.700 0.038 0.000 2.420 207 N HA 0.060 4.799 4.740 -0.001 0.000 0.262 207 N C 0.628 176.158 175.510 0.034 0.000 1.144 207 N CA 0.678 53.751 53.050 0.038 0.000 0.952 207 N CB 1.071 39.586 38.487 0.046 0.000 1.081 207 N HN 0.071 nan 8.380 nan 0.000 0.480 208 T N 4.425 118.995 114.554 0.027 0.000 2.674 208 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 208 T C 1.949 176.662 174.700 0.022 0.000 1.039 208 T CA 1.121 63.231 62.100 0.017 0.000 1.150 208 T CB -0.066 68.805 68.868 0.005 0.000 0.864 208 T HN 0.473 nan 8.240 nan 0.000 0.427 209 L N 0.859 122.102 121.223 0.034 0.000 2.083 209 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 209 L C 3.008 179.900 176.870 0.037 0.000 1.083 209 L CA 1.036 55.901 54.840 0.041 0.000 0.752 209 L CB -0.494 41.610 42.059 0.075 0.000 0.899 209 L HN 0.206 nan 8.230 nan 0.000 0.433 210 Q N -0.430 119.396 119.800 0.043 0.000 2.172 210 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 210 Q C 2.428 178.452 176.000 0.040 0.000 0.964 210 Q CA 1.448 57.280 55.803 0.049 0.000 0.855 210 Q CB -0.279 28.497 28.738 0.063 0.000 0.918 210 Q HN 0.537 nan 8.270 nan 0.000 0.444 211 A N 1.367 124.206 122.820 0.032 0.000 1.873 211 A HA -0.060 4.260 4.320 -0.001 0.000 0.215 211 A C 2.365 179.952 177.584 0.004 0.000 1.186 211 A CA 1.866 53.915 52.037 0.019 0.000 0.616 211 A CB -0.719 18.291 19.000 0.018 0.000 0.823 211 A HN 0.351 nan 8.150 nan 0.000 0.442 212 A N -0.179 122.643 122.820 0.002 0.000 1.933 212 A HA 0.148 4.467 4.320 -0.001 0.000 0.218 212 A C 2.491 180.066 177.584 -0.014 0.000 1.175 212 A CA 2.152 54.182 52.037 -0.012 0.000 0.628 212 A CB -0.984 18.009 19.000 -0.011 0.000 0.814 212 A HN 1.040 nan 8.150 nan 0.000 0.444 213 A N -0.519 122.301 122.820 0.001 0.000 1.877 213 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 213 A C 2.127 179.710 177.584 -0.002 0.000 1.186 213 A CA 1.733 53.772 52.037 0.002 0.000 0.620 213 A CB -0.659 18.354 19.000 0.021 0.000 0.822 213 A HN 0.653 nan 8.150 nan 0.000 0.443 214 L N -0.084 121.144 121.223 0.009 0.000 2.046 214 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 214 L C 2.626 179.474 176.870 -0.037 0.000 1.077 214 L CA 2.558 57.398 54.840 -0.001 0.000 0.747 214 L CB -0.818 41.248 42.059 0.011 0.000 0.896 214 L HN 0.370 nan 8.230 nan 0.000 0.432 215 S N -1.746 113.930 115.700 -0.041 0.000 2.368 215 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 215 S C 1.890 176.443 174.600 -0.077 0.000 1.030 215 S CA 1.942 60.104 58.200 -0.065 0.000 0.999 215 S CB -0.412 62.752 63.200 -0.060 0.000 0.844 215 S HN 0.665 nan 8.310 nan 0.000 0.459 216 T N 2.142 116.654 114.554 -0.070 0.000 2.777 216 T HA 0.084 4.434 4.350 -0.001 0.000 0.266 216 T C 1.727 176.382 174.700 -0.076 0.000 1.040 216 T CA 1.353 63.399 62.100 -0.090 0.000 1.141 216 T CB -0.332 68.489 68.868 -0.077 0.000 0.868 216 T HN 0.385 nan 8.240 nan 0.000 0.444 217 I N 0.802 121.341 120.570 -0.051 0.000 2.163 217 I HA -0.160 4.010 4.170 -0.001 0.000 0.243 217 I C 2.247 178.330 176.117 -0.055 0.000 1.085 217 I CA 1.302 62.578 61.300 -0.040 0.000 1.347 217 I CB -0.384 37.604 38.000 -0.021 0.000 1.044 217 I HN 0.184 nan 8.210 nan 0.000 0.408 218 L N -0.087 121.093 121.223 -0.072 0.000 2.017 218 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 218 L C 2.684 179.493 176.870 -0.102 0.000 1.073 218 L CA 1.233 56.017 54.840 -0.093 0.000 0.745 218 L CB -0.657 41.335 42.059 -0.111 0.000 0.894 218 L HN 0.231 nan 8.230 nan 0.000 0.432 219 E N -0.052 120.080 120.200 -0.112 0.000 2.051 219 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 219 E C 2.264 178.789 176.600 -0.125 0.000 0.991 219 E CA 1.091 57.407 56.400 -0.139 0.000 0.799 219 E CB -0.157 29.448 29.700 -0.159 0.000 0.748 219 E HN 0.482 nan 8.360 nan 0.000 0.449 220 Q N -0.093 119.654 119.800 -0.087 0.000 2.230 220 Q HA -0.024 4.315 4.340 -0.001 0.000 0.202 220 Q C 2.120 178.190 176.000 0.117 0.000 0.963 220 Q CA 0.881 56.683 55.803 -0.002 0.000 0.866 220 Q CB -0.367 28.388 28.738 0.029 0.000 0.931 220 Q HN 0.244 nan 8.270 nan 0.000 0.452 221 T N 1.308 115.893 114.554 0.051 0.000 2.821 221 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 221 T C 1.872 176.606 174.700 0.057 0.000 1.046 221 T CA 1.276 63.414 62.100 0.063 0.000 1.139 221 T CB -0.140 68.711 68.868 -0.028 0.000 0.871 221 T HN 0.394 nan 8.240 nan 0.000 0.454 222 A N 1.907 124.699 122.820 -0.047 0.000 1.933 222 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 222 A C 2.252 179.751 177.584 -0.143 0.000 1.175 222 A CA 1.292 53.259 52.037 -0.116 0.000 0.628 222 A CB -0.557 18.318 19.000 -0.209 0.000 0.814 222 A HN 0.306 nan 8.150 nan 0.000 0.444 223 M N -1.364 118.137 119.600 -0.166 0.000 2.213 223 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 223 M C 1.890 177.991 176.300 -0.332 0.000 1.062 223 M CA 1.190 56.294 55.300 -0.326 0.000 1.105 223 M CB -1.601 30.674 32.600 -0.542 0.000 1.385 223 M HN 0.451 nan 8.290 nan 0.000 0.417 224 F N 0.736 120.583 119.950 -0.171 0.000 2.113 224 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 224 F C 2.593 178.351 175.800 -0.069 0.000 1.103 224 F CA 1.641 59.583 58.000 -0.095 0.000 1.248 224 F CB -0.755 38.215 39.000 -0.050 0.000 0.999 224 F HN 0.277 nan 8.300 nan 0.000 0.475 225 E N 0.075 120.330 120.200 0.092 0.000 2.153 225 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 225 E C 2.025 178.629 176.600 0.007 0.000 0.988 225 E CA 1.138 57.566 56.400 0.047 0.000 0.811 225 E CB -0.158 29.555 29.700 0.023 0.000 0.746 225 E HN 0.375 nan 8.360 nan 0.000 0.466 226 M N -1.170 118.397 119.600 -0.054 0.000 2.619 226 M HA 0.084 4.564 4.480 -0.001 0.000 0.251 226 M C 1.392 177.668 176.300 -0.040 0.000 1.106 226 M CA 0.892 56.159 55.300 -0.055 0.000 1.086 226 M CB 0.690 33.208 32.600 -0.135 0.000 1.465 226 M HN 0.368 nan 8.290 nan 0.000 0.506 227 G N 0.154 108.919 108.800 -0.060 0.000 2.179 227 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 227 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 227 G C 0.477 175.318 174.900 -0.098 0.000 0.977 227 G CA 0.534 45.603 45.100 -0.051 0.000 0.641 227 G HN 0.391 nan 8.290 nan 0.000 0.533 228 D N 0.537 120.826 120.400 -0.185 0.000 2.178 228 D HA 0.180 4.820 4.640 -0.001 0.000 0.202 228 D C 2.343 178.474 176.300 -0.281 0.000 0.974 228 D CA 1.484 55.364 54.000 -0.200 0.000 0.841 228 D CB -0.305 40.325 40.800 -0.284 0.000 0.953 228 D HN 0.806 nan 8.370 nan 0.000 0.478 229 A N 0.462 122.929 122.820 -0.589 0.000 2.579 229 A HA 0.321 4.641 4.320 -0.001 0.000 0.273 229 A C 0.194 177.559 177.584 -0.365 0.000 1.363 229 A CA -0.213 51.424 52.037 -0.666 0.000 0.953 229 A CB 0.004 18.011 19.000 -1.655 0.000 1.034 229 A HN -0.041 nan 8.150 nan 0.000 0.536 230 V N -0.410 119.438 119.914 -0.110 0.000 2.483 230 V HA 0.673 4.793 4.120 -0.001 0.000 0.295 230 V C 1.231 177.371 176.094 0.077 0.000 1.035 230 V CA 0.504 62.814 62.300 0.016 0.000 0.896 230 V CB 0.705 32.544 31.823 0.027 0.000 0.986 230 V HN 1.095 nan 8.190 nan 0.000 0.447 231 G N 4.494 113.353 108.800 0.099 0.000 2.543 231 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.286 231 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.286 231 G C 1.173 176.114 174.900 0.068 0.000 1.153 231 G CA 0.447 45.597 45.100 0.083 0.000 0.968 231 G HN 1.530 nan 8.290 nan 0.000 0.544 232 A N -1.114 121.688 122.820 -0.031 0.000 1.978 232 A HA 0.333 4.652 4.320 -0.001 0.000 0.220 232 A C 1.958 179.373 177.584 -0.281 0.000 1.170 232 A CA 2.497 54.412 52.037 -0.204 0.000 0.636 232 A CB -0.335 18.428 19.000 -0.394 0.000 0.810 232 A HN 0.909 nan 8.150 nan 0.000 0.448 233 F N -0.885 119.138 119.950 0.120 0.000 2.653 233 F HA 0.227 4.754 4.527 -0.001 0.000 0.304 233 F C 1.686 177.585 175.800 0.164 0.000 1.092 233 F CA -0.004 58.087 58.000 0.151 0.000 1.279 233 F CB 0.066 39.200 39.000 0.223 0.000 1.044 233 F HN 0.345 nan 8.300 nan 0.000 0.564 234 E N 1.225 121.552 120.200 0.212 0.000 2.058 234 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 234 E C 2.450 179.109 176.600 0.098 0.000 0.997 234 E CA 1.523 58.030 56.400 0.178 0.000 0.801 234 E CB 0.037 29.922 29.700 0.308 0.000 0.746 234 E HN 0.369 nan 8.360 nan 0.000 0.450 235 R N 0.073 120.478 120.500 -0.159 0.000 2.096 235 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 235 R C 2.554 178.788 176.300 -0.111 0.000 1.127 235 R CA 1.506 57.332 56.100 -0.458 0.000 0.968 235 R CB -0.252 29.560 30.300 -0.814 0.000 0.861 235 R HN 0.295 nan 8.270 nan 0.000 0.440 236 M N 0.182 119.795 119.600 0.022 0.000 2.080 236 M HA -0.222 4.258 4.480 -0.001 0.000 0.260 236 M C 1.554 177.887 176.300 0.054 0.000 1.068 236 M CA 1.892 57.229 55.300 0.062 0.000 1.109 236 M CB -0.646 32.045 32.600 0.152 0.000 1.342 236 M HN 0.348 nan 8.290 nan 0.000 0.405 237 H N 0.257 119.419 119.070 0.153 0.000 2.357 237 H HA -0.055 4.501 4.556 -0.001 0.000 0.301 237 H C 2.283 177.684 175.328 0.122 0.000 1.082 237 H CA 1.743 57.855 56.048 0.106 0.000 1.342 237 H CB -0.400 29.338 29.762 -0.039 0.000 1.389 237 H HN 0.426 nan 8.280 nan 0.000 0.511 238 L N 0.369 121.739 121.223 0.245 0.000 2.083 238 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 238 L C 2.631 179.592 176.870 0.152 0.000 1.083 238 L CA 0.676 55.640 54.840 0.208 0.000 0.752 238 L CB -0.362 41.812 42.059 0.192 0.000 0.899 238 L HN 0.163 nan 8.230 nan 0.000 0.433 239 L N -0.683 120.628 121.223 0.146 0.000 2.093 239 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 239 L C 2.656 179.697 176.870 0.285 0.000 1.085 239 L CA 1.186 56.169 54.840 0.238 0.000 0.755 239 L CB -1.004 41.174 42.059 0.199 0.000 0.904 239 L HN 0.297 nan 8.230 nan 0.000 0.435 240 G N 0.314 109.254 108.800 0.233 0.000 2.421 240 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 240 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 240 G C 1.555 176.493 174.900 0.063 0.000 1.171 240 G CA 0.831 46.077 45.100 0.242 0.000 0.775 240 G HN 0.228 nan 8.290 nan 0.000 0.543 241 L N 1.570 122.806 121.223 0.021 0.000 1.990 241 L HA -0.019 4.320 4.340 -0.001 0.000 0.213 241 L C 3.034 179.908 176.870 0.007 0.000 1.072 241 L CA 2.589 57.429 54.840 0.000 0.000 0.755 241 L CB -0.906 41.175 42.059 0.037 0.000 0.889 241 L HN 0.246 nan 8.230 nan 0.000 0.432 242 A N -1.648 121.188 122.820 0.026 0.000 1.877 242 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 242 A C 2.133 179.615 177.584 -0.171 0.000 1.186 242 A CA 2.070 54.051 52.037 -0.092 0.000 0.620 242 A CB -1.107 17.814 19.000 -0.132 0.000 0.822 242 A HN 0.595 nan 8.150 nan 0.000 0.443 243 Y N -1.108 119.198 120.300 0.010 0.000 2.365 243 Y HA 0.003 4.553 4.550 -0.001 0.000 0.293 243 Y C 2.612 178.488 175.900 -0.040 0.000 1.119 243 Y CA 1.461 59.546 58.100 -0.025 0.000 1.203 243 Y CB -0.033 38.406 38.460 -0.035 0.000 1.026 243 Y HN 0.421 nan 8.280 nan 0.000 0.549 244 Q N -0.923 118.942 119.800 0.109 0.000 2.250 244 Q HA 0.029 4.369 4.340 -0.001 0.000 0.200 244 Q C 1.993 177.990 176.000 -0.005 0.000 0.941 244 Q CA 1.065 56.891 55.803 0.039 0.000 0.872 244 Q CB 0.030 28.799 28.738 0.051 0.000 0.965 244 Q HN 0.494 nan 8.270 nan 0.000 0.480 245 G N -0.488 108.301 108.800 -0.017 0.000 2.784 245 G HA2 0.108 4.067 3.960 -0.001 0.000 0.208 245 G HA3 0.108 4.067 3.960 -0.001 0.000 0.208 245 G C 0.929 175.816 174.900 -0.022 0.000 1.120 245 G CA -0.160 44.923 45.100 -0.028 0.000 0.774 245 G HN 0.186 nan 8.290 nan 0.000 0.528 246 M N 0.666 120.246 119.600 -0.034 0.000 2.589 246 M HA 0.290 4.770 4.480 -0.001 0.000 0.344 246 M C 0.606 176.878 176.300 -0.046 0.000 1.168 246 M CA -0.374 54.905 55.300 -0.035 0.000 0.956 246 M CB 0.465 33.038 32.600 -0.043 0.000 1.370 246 M HN 0.099 nan 8.290 nan 0.000 0.518 247 N N 2.228 120.901 118.700 -0.045 0.000 2.727 247 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 247 N C -0.335 175.110 175.510 -0.108 0.000 1.048 247 N CA 0.715 53.736 53.050 -0.048 0.000 0.714 247 N CB -0.500 37.985 38.487 -0.002 0.000 0.959 247 N HN 0.587 nan 8.380 nan 0.000 0.544 248 A N 0.588 123.269 122.820 -0.233 0.000 2.531 248 A HA 0.293 4.613 4.320 -0.001 0.000 0.236 248 A C 1.060 178.494 177.584 -0.250 0.000 1.062 248 A CA 0.728 52.548 52.037 -0.362 0.000 0.760 248 A CB 0.139 18.567 19.000 -0.953 0.000 0.995 248 A HN 0.582 nan 8.150 nan 0.000 0.501 249 D N 0.100 120.482 120.400 -0.029 0.000 3.039 249 D HA -0.215 4.425 4.640 -0.001 0.000 0.222 249 D C 0.492 176.669 176.300 -0.205 0.000 1.179 249 D CA 1.824 55.868 54.000 0.074 0.000 0.880 249 D CB -1.454 39.437 40.800 0.151 0.000 1.115 249 D HN 0.878 nan 8.370 nan 0.000 0.416 250 N N -1.587 116.802 118.700 -0.518 0.000 2.714 250 N HA -0.249 4.490 4.740 -0.001 0.000 0.250 250 N C 0.924 176.303 175.510 -0.218 0.000 1.117 250 N CA 0.956 53.624 53.050 -0.636 0.000 0.719 250 N CB -0.974 36.791 38.487 -1.203 0.000 1.081 250 N HN 0.410 nan 8.380 nan 0.000 0.557 251 L N -0.469 120.682 121.223 -0.119 0.000 1.994 251 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 251 L C 1.986 178.829 176.870 -0.044 0.000 1.071 251 L CA 1.810 56.605 54.840 -0.074 0.000 0.745 251 L CB -0.814 41.190 42.059 -0.092 0.000 0.892 251 L HN 0.156 nan 8.230 nan 0.000 0.431 252 V N -0.539 119.360 119.914 -0.024 0.000 2.287 252 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 252 V C 2.368 178.459 176.094 -0.004 0.000 1.053 252 V CA 2.236 64.524 62.300 -0.020 0.000 1.027 252 V CB -0.877 30.940 31.823 -0.010 0.000 0.646 252 V HN 0.510 nan 8.190 nan 0.000 0.447 253 F N 1.236 121.113 119.950 -0.123 0.000 2.095 253 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 253 F C 2.199 177.940 175.800 -0.097 0.000 1.104 253 F CA 2.222 60.154 58.000 -0.114 0.000 1.232 253 F CB -0.267 38.637 39.000 -0.160 0.000 0.987 253 F HN 0.218 nan 8.300 nan 0.000 0.475 254 D N 0.003 120.483 120.400 0.133 0.000 2.183 254 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 254 D C 2.411 178.705 176.300 -0.010 0.000 0.969 254 D CA 1.015 55.060 54.000 0.076 0.000 0.842 254 D CB -0.331 40.497 40.800 0.046 0.000 0.957 254 D HN 0.306 nan 8.370 nan 0.000 0.484 255 L N 0.110 121.316 121.223 -0.029 0.000 2.046 255 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 255 L C 2.462 179.292 176.870 -0.066 0.000 1.077 255 L CA 0.582 55.400 54.840 -0.036 0.000 0.747 255 L CB -0.364 41.679 42.059 -0.027 0.000 0.896 255 L HN -0.061 nan 8.230 nan 0.000 0.432 256 V N 0.038 119.878 119.914 -0.124 0.000 2.407 256 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 256 V C 2.567 178.552 176.094 -0.182 0.000 1.055 256 V CA 1.875 64.075 62.300 -0.167 0.000 1.049 256 V CB -0.531 31.142 31.823 -0.251 0.000 0.662 256 V HN 0.434 nan 8.190 nan 0.000 0.455 257 K N 0.379 120.645 120.400 -0.223 0.000 2.057 257 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 257 K C 2.085 178.641 176.600 -0.073 0.000 1.049 257 K CA 1.499 57.687 56.287 -0.164 0.000 0.931 257 K CB -0.294 32.141 32.500 -0.108 0.000 0.714 257 K HN 0.438 nan 8.250 nan 0.000 0.440 258 A N 0.698 123.490 122.820 -0.047 0.000 2.119 258 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 258 A C 1.299 178.871 177.584 -0.019 0.000 1.153 258 A CA 1.093 53.118 52.037 -0.019 0.000 0.692 258 A CB -0.098 18.900 19.000 -0.003 0.000 0.799 258 A HN 0.373 nan 8.150 nan 0.000 0.458 259 N N -1.249 117.432 118.700 -0.032 0.000 2.159 259 N HA 0.042 4.781 4.740 -0.001 0.000 0.217 259 N C 1.498 176.990 175.510 -0.029 0.000 1.223 259 N CA 0.732 53.769 53.050 -0.020 0.000 0.896 259 N CB 0.584 39.066 38.487 -0.009 0.000 1.064 259 N HN 0.404 nan 8.380 nan 0.000 0.518 260 G N 1.406 110.177 108.800 -0.049 0.000 2.421 260 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 260 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 260 G C 1.763 176.643 174.900 -0.035 0.000 1.143 260 G CA 0.801 45.869 45.100 -0.053 0.000 0.784 260 G HN 0.117 nan 8.290 nan 0.000 0.541 261 K N 0.859 121.242 120.400 -0.028 0.000 2.025 261 K HA -0.009 4.311 4.320 -0.001 0.000 0.207 261 K C 1.725 178.318 176.600 -0.011 0.000 1.049 261 K CA 1.575 57.851 56.287 -0.017 0.000 0.933 261 K CB -0.170 32.322 32.500 -0.013 0.000 0.714 261 K HN 0.381 nan 8.250 nan 0.000 0.438 262 E N -1.355 118.840 120.200 -0.008 0.000 2.712 262 E HA 0.202 4.552 4.350 -0.001 0.000 0.221 262 E C 0.076 176.676 176.600 0.000 0.000 0.943 262 E CA 0.024 56.422 56.400 -0.003 0.000 1.259 262 E CB 0.821 30.521 29.700 -0.001 0.000 1.167 262 E HN 0.277 nan 8.360 nan 0.000 0.569 263 G N 1.343 110.142 108.800 -0.001 0.000 2.572 263 G HA2 0.368 4.327 3.960 -0.001 0.000 0.261 263 G HA3 0.368 4.327 3.960 -0.001 0.000 0.261 263 G C 0.225 175.133 174.900 0.012 0.000 1.197 263 G CA 0.204 45.308 45.100 0.006 0.000 0.870 263 G HN 0.059 nan 8.290 nan 0.000 0.548 264 T N -3.166 111.402 114.554 0.023 0.000 2.831 264 T HA 0.397 4.746 4.350 -0.001 0.000 0.287 264 T C 1.245 175.978 174.700 0.055 0.000 1.070 264 T CA -0.199 61.920 62.100 0.033 0.000 1.010 264 T CB 1.260 70.145 68.868 0.028 0.000 1.264 264 T HN 0.212 nan 8.240 nan 0.000 0.532 265 V N 1.153 121.112 119.914 0.076 0.000 2.287 265 V HA -0.031 4.088 4.120 -0.001 0.000 0.248 265 V C 2.933 179.099 176.094 0.120 0.000 1.053 265 V CA 2.613 64.990 62.300 0.129 0.000 1.027 265 V CB -1.488 30.428 31.823 0.155 0.000 0.646 265 V HN 1.104 nan 8.190 nan 0.000 0.447 266 G N 0.011 108.857 108.800 0.077 0.000 2.432 266 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 266 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 266 G C 1.856 176.785 174.900 0.049 0.000 1.135 266 G CA 1.382 46.515 45.100 0.054 0.000 0.767 266 G HN 0.658 nan 8.290 nan 0.000 0.550 267 S N 0.094 115.822 115.700 0.047 0.000 2.406 267 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 267 S C 2.269 176.899 174.600 0.051 0.000 1.020 267 S CA 1.251 59.475 58.200 0.040 0.000 0.965 267 S CB -0.303 62.914 63.200 0.028 0.000 0.798 267 S HN 0.095 nan 8.310 nan 0.000 0.488 268 V N 2.199 122.157 119.914 0.074 0.000 2.343 268 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 268 V C 2.468 178.640 176.094 0.130 0.000 1.051 268 V CA 1.783 64.141 62.300 0.097 0.000 1.036 268 V CB -0.791 31.104 31.823 0.119 0.000 0.654 268 V HN 0.485 nan 8.190 nan 0.000 0.451 269 I N 0.579 121.226 120.570 0.128 0.000 2.151 269 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 269 I C 2.674 178.816 176.117 0.041 0.000 1.080 269 I CA 1.784 63.114 61.300 0.051 0.000 1.339 269 I CB -0.587 37.375 38.000 -0.064 0.000 1.039 269 I HN 0.315 nan 8.210 nan 0.000 0.409 270 A N 0.287 123.127 122.820 0.034 0.000 1.902 270 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 270 A C 1.932 179.534 177.584 0.031 0.000 1.181 270 A CA 2.185 54.235 52.037 0.022 0.000 0.623 270 A CB -0.610 18.403 19.000 0.022 0.000 0.818 270 A HN 0.360 nan 8.150 nan 0.000 0.443 271 D N -0.345 120.081 120.400 0.044 0.000 2.144 271 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 271 D C 1.856 178.194 176.300 0.064 0.000 0.978 271 D CA 0.711 54.739 54.000 0.046 0.000 0.833 271 D CB -0.280 40.545 40.800 0.041 0.000 0.961 271 D HN 0.314 nan 8.370 nan 0.000 0.470 272 L N 0.752 122.027 121.223 0.088 0.000 2.056 272 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 272 L C 2.021 178.985 176.870 0.156 0.000 1.078 272 L CA 1.086 55.999 54.840 0.122 0.000 0.749 272 L CB -0.530 41.621 42.059 0.153 0.000 0.901 272 L HN -0.077 nan 8.230 nan 0.000 0.433 273 V N 0.524 120.501 119.914 0.106 0.000 2.407 273 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 273 V C 2.655 178.732 176.094 -0.028 0.000 1.055 273 V CA 1.978 64.294 62.300 0.026 0.000 1.049 273 V CB -0.576 31.184 31.823 -0.105 0.000 0.662 273 V HN 0.536 nan 8.190 nan 0.000 0.455 274 E N 0.463 120.666 120.200 0.005 0.000 2.077 274 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 274 E C 2.375 179.008 176.600 0.055 0.000 0.989 274 E CA 1.516 57.926 56.400 0.016 0.000 0.800 274 E CB -0.036 29.679 29.700 0.025 0.000 0.746 274 E HN 0.438 nan 8.360 nan 0.000 0.452 275 R N 0.834 121.393 120.500 0.098 0.000 2.075 275 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 275 R C 2.072 178.505 176.300 0.221 0.000 1.126 275 R CA 1.819 58.008 56.100 0.149 0.000 0.963 275 R CB -0.862 29.523 30.300 0.141 0.000 0.858 275 R HN 0.195 nan 8.270 nan 0.000 0.435 276 A N 0.621 123.590 122.820 0.248 0.000 1.908 276 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 276 A C 2.075 179.666 177.584 0.010 0.000 1.181 276 A CA 1.577 53.699 52.037 0.142 0.000 0.627 276 A CB -0.734 18.428 19.000 0.269 0.000 0.818 276 A HN 0.382 nan 8.150 nan 0.000 0.445 277 L N 0.157 121.380 121.223 0.001 0.000 2.027 277 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 277 L C 2.371 179.256 176.870 0.026 0.000 1.074 277 L CA 2.633 57.469 54.840 -0.006 0.000 0.745 277 L CB -0.648 41.406 42.059 -0.007 0.000 0.898 277 L HN 0.620 nan 8.230 nan 0.000 0.433 278 E N -0.755 119.474 120.200 0.048 0.000 2.118 278 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 278 E C 0.896 177.533 176.600 0.062 0.000 0.992 278 E CA 1.640 58.075 56.400 0.057 0.000 0.804 278 E CB -0.102 29.639 29.700 0.069 0.000 0.741 278 E HN 0.552 nan 8.360 nan 0.000 0.458 279 D N -0.919 119.527 120.400 0.076 0.000 2.349 279 D HA 0.083 4.723 4.640 -0.001 0.000 0.224 279 D C 1.039 177.342 176.300 0.005 0.000 1.029 279 D CA 0.900 54.941 54.000 0.068 0.000 0.879 279 D CB 0.399 41.289 40.800 0.151 0.000 0.906 279 D HN 0.421 nan 8.370 nan 0.000 0.528 280 G N 0.332 109.126 108.800 -0.011 0.000 2.148 280 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.254 280 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.254 280 G C 1.277 176.135 174.900 -0.069 0.000 0.981 280 G CA 0.507 45.592 45.100 -0.026 0.000 0.670 280 G HN 0.341 nan 8.290 nan 0.000 0.528 281 V N 0.610 120.440 119.914 -0.140 0.000 2.548 281 V HA 0.177 4.296 4.120 -0.001 0.000 0.249 281 V C 1.625 177.653 176.094 -0.110 0.000 1.055 281 V CA 2.095 64.280 62.300 -0.192 0.000 1.065 281 V CB -0.430 31.098 31.823 -0.493 0.000 0.681 281 V HN 0.789 nan 8.190 nan 0.000 0.462 282 I N -1.499 119.006 120.570 -0.108 0.000 3.145 282 I HA 0.733 4.903 4.170 -0.001 0.000 0.313 282 I C -0.954 175.147 176.117 -0.026 0.000 1.122 282 I CA -1.114 60.109 61.300 -0.128 0.000 0.987 282 I CB 2.513 40.336 38.000 -0.295 0.000 1.236 282 I HN 0.096 nan 8.210 nan 0.000 0.453 283 K N 1.613 122.033 120.400 0.034 0.000 2.556 283 K HA 0.594 4.913 4.320 -0.001 0.000 0.274 283 K C -1.683 174.934 176.600 0.028 0.000 0.966 283 K CA -1.007 55.313 56.287 0.055 0.000 0.865 283 K CB 2.056 34.548 32.500 -0.013 0.000 1.444 283 K HN 0.393 nan 8.250 nan 0.000 0.433 284 V N 2.105 121.955 119.914 -0.106 0.000 2.521 284 V HA -0.024 4.096 4.120 -0.001 0.000 0.286 284 V C 1.325 177.296 176.094 -0.205 0.000 1.034 284 V CA 0.298 62.396 62.300 -0.337 0.000 1.045 284 V CB 0.745 32.351 31.823 -0.363 0.000 0.974 284 V HN 1.018 nan 8.190 nan 0.000 0.480 285 E N 4.118 124.196 120.200 -0.204 0.000 2.216 285 E HA 0.107 4.457 4.350 -0.001 0.000 0.192 285 E C 0.746 177.276 176.600 -0.117 0.000 0.973 285 E CA 0.383 56.706 56.400 -0.129 0.000 0.851 285 E CB 0.478 30.111 29.700 -0.112 0.000 0.804 285 E HN 0.660 nan 8.360 nan 0.000 0.477 286 K N 0.164 120.479 120.400 -0.140 0.000 2.562 286 K HA 0.157 4.477 4.320 -0.001 0.000 0.267 286 K C -1.699 174.835 176.600 -0.109 0.000 0.938 286 K CA -0.665 55.566 56.287 -0.094 0.000 0.840 286 K CB 1.692 34.158 32.500 -0.058 0.000 1.390 286 K HN -0.162 nan 8.250 nan 0.000 0.428 287 E N 3.979 124.137 120.200 -0.070 0.000 2.151 287 E HA 0.289 4.639 4.350 -0.001 0.000 0.275 287 E C -0.195 176.406 176.600 0.002 0.000 0.936 287 E CA -0.449 55.923 56.400 -0.045 0.000 0.777 287 E CB 1.575 31.245 29.700 -0.049 0.000 1.108 287 E HN 0.459 nan 8.360 nan 0.000 0.401 288 L N 0.639 121.897 121.223 0.058 0.000 2.891 288 L HA 0.343 4.682 4.340 -0.001 0.000 0.216 288 L C 0.713 177.619 176.870 0.060 0.000 1.209 288 L CA -0.696 54.181 54.840 0.062 0.000 0.957 288 L CB 0.287 42.392 42.059 0.077 0.000 1.876 288 L HN 0.303 nan 8.230 nan 0.000 0.532 289 T N 0.660 115.243 114.554 0.048 0.000 2.738 289 T HA 0.061 4.411 4.350 -0.001 0.000 0.294 289 T C -0.545 174.200 174.700 0.075 0.000 0.914 289 T CA -0.136 61.989 62.100 0.040 0.000 1.052 289 T CB -0.234 68.644 68.868 0.016 0.000 0.897 289 T HN 0.529 nan 8.240 nan 0.000 0.522 290 D N 2.072 122.511 120.400 0.066 0.000 2.689 290 D HA -0.212 4.428 4.640 -0.001 0.000 0.237 290 D C -0.606 175.787 176.300 0.155 0.000 1.148 290 D CA 1.112 55.158 54.000 0.076 0.000 0.656 290 D CB -1.124 39.715 40.800 0.064 0.000 1.050 290 D HN 0.753 nan 8.370 nan 0.000 0.426 291 Y N -0.493 119.793 120.300 -0.024 0.000 2.314 291 Y HA 0.218 4.768 4.550 -0.001 0.000 0.317 291 Y C -1.061 174.797 175.900 -0.070 0.000 1.234 291 Y CA -0.894 57.192 58.100 -0.022 0.000 1.111 291 Y CB 1.015 39.471 38.460 -0.006 0.000 1.283 291 Y HN -0.235 nan 8.280 nan 0.000 0.418 292 K N 5.308 125.430 120.400 -0.463 0.000 2.258 292 K HA 0.561 4.881 4.320 -0.001 0.000 0.284 292 K C -1.036 175.196 176.600 -0.614 0.000 1.051 292 K CA -0.832 55.152 56.287 -0.506 0.000 0.923 292 K CB 1.680 33.800 32.500 -0.635 0.000 1.046 292 K HN 0.366 nan 8.250 nan 0.000 0.474 293 V N 4.875 124.575 119.914 -0.357 0.000 2.364 293 V HA 0.161 4.280 4.120 -0.001 0.000 0.272 293 V C -0.542 175.340 176.094 -0.354 0.000 1.036 293 V CA -0.747 61.440 62.300 -0.189 0.000 0.880 293 V CB -0.305 31.504 31.823 -0.022 0.000 0.991 293 V HN 0.537 nan 8.190 nan 0.000 0.460 294 Y N 2.749 122.939 120.300 -0.184 0.000 2.301 294 Y HA 0.676 5.226 4.550 -0.001 0.000 0.325 294 Y C 0.958 176.711 175.900 -0.246 0.000 1.203 294 Y CA 0.176 58.135 58.100 -0.234 0.000 1.255 294 Y CB 1.470 39.734 38.460 -0.326 0.000 1.232 294 Y HN 0.715 nan 8.280 nan 0.000 0.501 295 G N -0.132 108.616 108.800 -0.087 0.000 2.658 295 G HA2 0.564 4.524 3.960 -0.001 0.000 0.292 295 G HA3 0.564 4.524 3.960 -0.001 0.000 0.292 295 G C -1.402 173.406 174.900 -0.154 0.000 1.320 295 G CA -0.766 44.256 45.100 -0.130 0.000 0.933 295 G HN 0.543 nan 8.290 nan 0.000 0.476 296 T N -1.209 113.259 114.554 -0.143 0.000 2.900 296 T HA 0.441 4.790 4.350 -0.001 0.000 0.303 296 T C -0.828 173.838 174.700 -0.057 0.000 1.142 296 T CA -0.586 61.451 62.100 -0.105 0.000 1.007 296 T CB 1.907 70.708 68.868 -0.112 0.000 1.156 296 T HN 0.252 nan 8.240 nan 0.000 0.490 297 D N 1.954 122.332 120.400 -0.037 0.000 2.340 297 D HA 0.206 4.846 4.640 -0.001 0.000 0.217 297 D C -0.356 175.942 176.300 -0.003 0.000 1.081 297 D CA 0.214 54.202 54.000 -0.021 0.000 0.842 297 D CB 0.508 41.298 40.800 -0.017 0.000 0.934 297 D HN 0.480 nan 8.370 nan 0.000 0.511 298 D N 0.681 121.088 120.400 0.012 0.000 2.381 298 D HA 0.120 4.760 4.640 -0.001 0.000 0.245 298 D C 0.945 177.300 176.300 0.091 0.000 1.297 298 D CA -0.324 53.697 54.000 0.036 0.000 0.931 298 D CB 0.511 41.322 40.800 0.017 0.000 1.334 298 D HN -0.092 nan 8.370 nan 0.000 0.535 299 L N 1.687 122.975 121.223 0.108 0.000 2.141 299 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 299 L C 2.413 179.433 176.870 0.250 0.000 1.094 299 L CA 1.263 56.231 54.840 0.214 0.000 0.763 299 L CB -0.044 42.104 42.059 0.149 0.000 0.908 299 L HN 0.419 nan 8.230 nan 0.000 0.437 300 A N -0.545 122.376 122.820 0.168 0.000 1.933 300 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 300 A C 2.184 179.802 177.584 0.056 0.000 1.175 300 A CA 2.077 54.184 52.037 0.117 0.000 0.628 300 A CB -0.406 18.636 19.000 0.071 0.000 0.814 300 A HN 0.382 nan 8.150 nan 0.000 0.444 301 M N -1.210 118.419 119.600 0.047 0.000 2.236 301 M HA 0.004 4.483 4.480 -0.001 0.000 0.266 301 M C 1.892 178.174 176.300 -0.031 0.000 1.070 301 M CA 1.229 56.517 55.300 -0.020 0.000 1.137 301 M CB -0.519 32.044 32.600 -0.060 0.000 1.378 301 M HN 0.693 nan 8.290 nan 0.000 0.426 302 W N 0.755 121.986 121.300 -0.115 0.000 2.335 302 W HA -0.306 4.354 4.660 -0.001 0.000 0.311 302 W C 1.729 178.236 176.519 -0.020 0.000 1.213 302 W CA 1.951 59.238 57.345 -0.096 0.000 1.274 302 W CB -0.809 28.615 29.460 -0.060 0.000 1.148 302 W HN 0.423 nan 8.180 nan 0.000 0.498 303 N N 1.068 119.600 118.700 -0.279 0.000 2.104 303 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 303 N C 1.976 177.244 175.510 -0.403 0.000 1.024 303 N CA 2.839 55.608 53.050 -0.469 0.000 0.853 303 N CB -0.741 37.555 38.487 -0.318 0.000 1.008 303 N HN 0.141 nan 8.380 nan 0.000 0.424 304 A N -0.793 121.913 122.820 -0.191 0.000 1.898 304 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 304 A C 1.955 179.461 177.584 -0.131 0.000 1.181 304 A CA 1.108 53.101 52.037 -0.073 0.000 0.620 304 A CB -1.066 17.924 19.000 -0.017 0.000 0.819 304 A HN 0.446 nan 8.150 nan 0.000 0.442 305 Y N -0.076 119.967 120.300 -0.428 0.000 2.145 305 Y HA -0.082 4.468 4.550 -0.001 0.000 0.286 305 Y C 2.944 178.617 175.900 -0.378 0.000 1.145 305 Y CA 0.662 58.540 58.100 -0.371 0.000 1.148 305 Y CB -0.770 37.526 38.460 -0.273 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.304 122.195 122.820 -0.534 0.000 1.972 306 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 306 A C 2.446 179.900 177.584 -0.217 0.000 1.169 306 A CA 1.655 53.390 52.037 -0.504 0.000 0.635 306 A CB -1.144 17.291 19.000 -0.942 0.000 0.810 306 A HN 0.395 nan 8.150 nan 0.000 0.446 307 A N -0.031 122.647 122.820 -0.237 0.000 1.902 307 A HA 0.164 4.483 4.320 -0.001 0.000 0.217 307 A C 2.501 180.014 177.584 -0.118 0.000 1.181 307 A CA 2.003 53.967 52.037 -0.121 0.000 0.623 307 A CB -0.996 18.033 19.000 0.049 0.000 0.818 307 A HN 1.033 nan 8.150 nan 0.000 0.443 308 A N -0.440 122.328 122.820 -0.087 0.000 1.902 308 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 308 A C 2.414 179.920 177.584 -0.130 0.000 1.181 308 A CA 1.950 53.941 52.037 -0.077 0.000 0.623 308 A CB -1.402 17.562 19.000 -0.060 0.000 0.818 308 A HN 0.750 nan 8.150 nan 0.000 0.443 309 G N -0.229 108.492 108.800 -0.131 0.000 2.422 309 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 309 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 309 G C 1.478 176.079 174.900 -0.498 0.000 1.146 309 G CA 1.205 46.242 45.100 -0.106 0.000 0.769 309 G HN 0.510 nan 8.290 nan 0.000 0.547 310 L N 0.163 120.856 121.223 -0.883 0.000 2.017 310 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 310 L C 2.667 179.260 176.870 -0.462 0.000 1.073 310 L CA 2.465 56.633 54.840 -1.120 0.000 0.745 310 L CB -0.454 41.163 42.059 -0.737 0.000 0.894 310 L HN 0.272 nan 8.230 nan 0.000 0.432 311 M N -0.110 119.323 119.600 -0.278 0.000 2.080 311 M HA -0.113 4.367 4.480 -0.001 0.000 0.260 311 M C 2.203 178.425 176.300 -0.130 0.000 1.068 311 M CA 2.195 57.404 55.300 -0.151 0.000 1.109 311 M CB -0.799 31.743 32.600 -0.096 0.000 1.342 311 M HN 0.308 nan 8.290 nan 0.000 0.405 312 A N -0.325 122.413 122.820 -0.136 0.000 1.933 312 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 312 A C 2.370 179.906 177.584 -0.080 0.000 1.175 312 A CA 2.023 54.003 52.037 -0.096 0.000 0.628 312 A CB -1.428 17.526 19.000 -0.076 0.000 0.814 312 A HN 0.669 nan 8.150 nan 0.000 0.444 313 A N -1.029 121.730 122.820 -0.102 0.000 1.933 313 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 313 A C 2.296 179.866 177.584 -0.023 0.000 1.175 313 A CA 2.267 54.286 52.037 -0.030 0.000 0.628 313 A CB -1.220 17.796 19.000 0.026 0.000 0.814 313 A HN 0.424 nan 8.150 nan 0.000 0.444 314 T N 0.131 114.648 114.554 -0.063 0.000 2.708 314 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 314 T C 1.944 176.633 174.700 -0.019 0.000 1.037 314 T CA 1.898 63.983 62.100 -0.026 0.000 1.146 314 T CB -0.325 68.523 68.868 -0.034 0.000 0.865 314 T HN 0.467 nan 8.240 nan 0.000 0.435 315 M N 0.418 119.995 119.600 -0.039 0.000 2.159 315 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 315 M C 2.428 178.707 176.300 -0.036 0.000 1.063 315 M CA 1.172 56.448 55.300 -0.040 0.000 1.110 315 M CB -0.518 32.045 32.600 -0.062 0.000 1.374 315 M HN 0.086 nan 8.290 nan 0.000 0.411 316 V N 0.602 120.497 119.914 -0.033 0.000 2.307 316 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 316 V C 2.108 178.199 176.094 -0.005 0.000 1.045 316 V CA 2.045 64.332 62.300 -0.021 0.000 1.024 316 V CB -0.783 31.032 31.823 -0.014 0.000 0.651 316 V HN 0.484 nan 8.190 nan 0.000 0.449 317 N N -0.028 118.677 118.700 0.009 0.000 2.092 317 N HA -0.150 4.589 4.740 -0.001 0.000 0.189 317 N C 1.861 177.381 175.510 0.017 0.000 1.040 317 N CA 1.526 54.588 53.050 0.020 0.000 0.845 317 N CB -0.186 38.324 38.487 0.039 0.000 1.017 317 N HN 0.327 nan 8.380 nan 0.000 0.426 318 Q N -0.574 119.236 119.800 0.017 0.000 2.245 318 Q HA 0.237 4.577 4.340 -0.001 0.000 0.201 318 Q C 1.866 177.872 176.000 0.010 0.000 0.955 318 Q CA 1.044 56.858 55.803 0.020 0.000 0.870 318 Q CB -0.697 28.057 28.738 0.028 0.000 0.945 318 Q HN 0.465 nan 8.270 nan 0.000 0.461 319 G N 0.088 108.888 108.800 -0.000 0.000 2.422 319 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 319 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 319 G C 1.421 176.317 174.900 -0.006 0.000 1.146 319 G CA 0.834 45.929 45.100 -0.008 0.000 0.769 319 G HN 0.447 nan 8.290 nan 0.000 0.547 320 A N 0.911 123.729 122.820 -0.004 0.000 1.929 320 A HA 0.415 4.734 4.320 -0.001 0.000 0.216 320 A C 2.666 180.252 177.584 0.003 0.000 1.176 320 A CA 1.930 53.965 52.037 -0.002 0.000 0.628 320 A CB -0.483 18.517 19.000 -0.001 0.000 0.816 320 A HN 0.701 nan 8.150 nan 0.000 0.444 321 A N -1.755 121.070 122.820 0.008 0.000 2.123 321 A HA 0.166 4.486 4.320 -0.001 0.000 0.214 321 A C 1.125 178.715 177.584 0.011 0.000 1.152 321 A CA 0.482 52.526 52.037 0.011 0.000 0.728 321 A CB -0.149 18.861 19.000 0.017 0.000 0.814 321 A HN 0.320 nan 8.150 nan 0.000 0.464 322 R N -1.842 118.663 120.500 0.009 0.000 3.502 322 R HA -0.213 4.126 4.340 -0.001 0.000 0.266 322 R C -0.101 176.208 176.300 0.015 0.000 1.077 322 R CA 0.953 57.059 56.100 0.010 0.000 0.718 322 R CB -2.827 27.477 30.300 0.007 0.000 1.120 322 R HN 1.174 nan 8.270 nan 0.000 0.457 323 A N -1.308 121.524 122.820 0.020 0.000 2.429 323 A HA 0.746 5.066 4.320 -0.001 0.000 0.289 323 A C 0.688 178.292 177.584 0.033 0.000 1.043 323 A CA 0.080 52.132 52.037 0.025 0.000 0.722 323 A CB 1.630 20.644 19.000 0.023 0.000 1.243 323 A HN 0.199 nan 8.150 nan 0.000 0.415 324 A N 1.656 124.501 122.820 0.042 0.000 2.119 324 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 324 A C 1.867 179.485 177.584 0.057 0.000 1.152 324 A CA 1.350 53.421 52.037 0.057 0.000 0.708 324 A CB -0.437 18.608 19.000 0.076 0.000 0.805 324 A HN 1.009 nan 8.150 nan 0.000 0.460 325 Q N -0.573 119.251 119.800 0.040 0.000 2.152 325 Q HA -0.134 4.205 4.340 -0.001 0.000 0.206 325 Q C 1.681 177.698 176.000 0.028 0.000 0.985 325 Q CA 1.691 57.501 55.803 0.012 0.000 0.863 325 Q CB -0.918 27.813 28.738 -0.011 0.000 0.904 325 Q HN 0.403 nan 8.270 nan 0.000 0.422 326 G N 1.034 109.864 108.800 0.049 0.000 2.776 326 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.209 326 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.209 326 G C 1.303 176.222 174.900 0.031 0.000 1.145 326 G CA 0.372 45.501 45.100 0.049 0.000 0.791 326 G HN 0.268 nan 8.290 nan 0.000 0.530 327 V N 1.820 121.755 119.914 0.035 0.000 2.469 327 V HA -0.236 3.884 4.120 -0.001 0.000 0.251 327 V C 3.117 179.229 176.094 0.030 0.000 1.064 327 V CA 2.957 65.298 62.300 0.069 0.000 1.066 327 V CB -0.375 31.535 31.823 0.146 0.000 0.667 327 V HN 0.571 nan 8.190 nan 0.000 0.461 328 S N -1.162 114.413 115.700 -0.208 0.000 2.368 328 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 328 S C 2.181 176.716 174.600 -0.110 0.000 1.030 328 S CA 1.918 59.875 58.200 -0.405 0.000 0.999 328 S CB -0.780 61.844 63.200 -0.959 0.000 0.844 328 S HN 0.612 nan 8.310 nan 0.000 0.459 329 S N 1.232 116.913 115.700 -0.031 0.000 2.368 329 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 329 S C 1.960 176.657 174.600 0.161 0.000 1.029 329 S CA 1.737 60.005 58.200 0.113 0.000 0.988 329 S CB -1.172 62.101 63.200 0.123 0.000 0.838 329 S HN 0.716 nan 8.310 nan 0.000 0.462 330 T N 2.757 117.379 114.554 0.114 0.000 2.746 330 T HA 0.001 4.350 4.350 -0.001 0.000 0.267 330 T C 1.702 176.472 174.700 0.117 0.000 1.039 330 T CA 1.408 63.587 62.100 0.132 0.000 1.142 330 T CB -0.409 68.510 68.868 0.084 0.000 0.866 330 T HN 0.316 nan 8.240 nan 0.000 0.444 331 L N 0.169 121.436 121.223 0.072 0.000 2.191 331 L HA 0.015 4.355 4.340 -0.001 0.000 0.212 331 L C 2.335 179.217 176.870 0.019 0.000 1.103 331 L CA 0.763 55.641 54.840 0.063 0.000 0.769 331 L CB -0.376 41.745 42.059 0.104 0.000 0.908 331 L HN 0.254 nan 8.230 nan 0.000 0.438 332 L N -1.689 119.484 121.223 -0.084 0.000 2.062 332 L HA -0.174 4.166 4.340 -0.001 0.000 0.202 332 L C 2.317 178.963 176.870 -0.374 0.000 1.079 332 L CA 1.208 55.863 54.840 -0.308 0.000 0.755 332 L CB -0.165 41.551 42.059 -0.572 0.000 0.913 332 L HN 0.110 nan 8.230 nan 0.000 0.445 333 Y N -1.906 118.448 120.300 0.090 0.000 2.457 333 Y HA -0.201 4.349 4.550 -0.001 0.000 0.292 333 Y C 2.171 178.140 175.900 0.115 0.000 1.125 333 Y CA 0.812 58.965 58.100 0.087 0.000 1.254 333 Y CB -0.712 37.782 38.460 0.056 0.000 1.012 333 Y HN 0.246 nan 8.280 nan 0.000 0.555 334 Y N 1.221 121.583 120.300 0.104 0.000 2.128 334 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 334 Y C 2.052 177.989 175.900 0.062 0.000 1.154 334 Y CA 1.912 60.058 58.100 0.077 0.000 1.149 334 Y CB -0.372 38.109 38.460 0.035 0.000 0.976 334 Y HN 0.043 nan 8.280 nan 0.000 0.505 335 N N 0.110 118.909 118.700 0.164 0.000 2.250 335 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 335 N C 1.430 176.958 175.510 0.030 0.000 1.017 335 N CA 1.432 54.524 53.050 0.071 0.000 0.866 335 N CB -0.475 38.069 38.487 0.096 0.000 0.985 335 N HN 0.479 nan 8.380 nan 0.000 0.429 336 D N 1.186 121.621 120.400 0.058 0.000 2.084 336 D HA -0.046 4.593 4.640 -0.001 0.000 0.194 336 D C 2.216 178.659 176.300 0.238 0.000 0.990 336 D CA 0.782 54.880 54.000 0.163 0.000 0.826 336 D CB -0.150 40.746 40.800 0.160 0.000 0.971 336 D HN 0.099 nan 8.370 nan 0.000 0.453 337 L N 0.243 121.575 121.223 0.182 0.000 2.012 337 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 337 L C 2.714 179.630 176.870 0.076 0.000 1.073 337 L CA 0.804 55.738 54.840 0.156 0.000 0.748 337 L CB -0.343 41.769 42.059 0.090 0.000 0.891 337 L HN 0.158 nan 8.230 nan 0.000 0.431 338 I N -0.419 120.110 120.570 -0.069 0.000 2.493 338 I HA -0.264 3.906 4.170 -0.001 0.000 0.254 338 I C 2.298 178.424 176.117 0.016 0.000 1.160 338 I CA 1.260 62.515 61.300 -0.074 0.000 1.445 338 I CB 0.078 37.941 38.000 -0.228 0.000 1.086 338 I HN 0.330 nan 8.210 nan 0.000 0.433 339 E N -0.034 120.151 120.200 -0.025 0.000 2.107 339 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 339 E C 1.844 178.275 176.600 -0.281 0.000 0.982 339 E CA 1.091 57.396 56.400 -0.158 0.000 0.809 339 E CB -0.033 29.471 29.700 -0.326 0.000 0.756 339 E HN 0.451 nan 8.360 nan 0.000 0.459 340 F N 0.776 120.784 119.950 0.097 0.000 2.558 340 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 340 F C 2.279 178.203 175.800 0.207 0.000 1.119 340 F CA 0.665 58.747 58.000 0.136 0.000 1.451 340 F CB 0.109 39.164 39.000 0.092 0.000 1.091 340 F HN -0.043 nan 8.300 nan 0.000 0.563 341 E N 0.249 120.582 120.200 0.221 0.000 2.216 341 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 341 E C 1.915 178.565 176.600 0.083 0.000 0.988 341 E CA 1.827 58.314 56.400 0.144 0.000 0.834 341 E CB -0.121 29.614 29.700 0.058 0.000 0.772 341 E HN 0.348 nan 8.360 nan 0.000 0.479 342 T N -5.742 108.856 114.554 0.074 0.000 2.980 342 T HA 0.323 4.673 4.350 -0.001 0.000 0.252 342 T C 1.589 176.342 174.700 0.089 0.000 0.962 342 T CA 0.408 62.538 62.100 0.051 0.000 0.932 342 T CB 0.324 69.103 68.868 -0.148 0.000 1.188 342 T HN 0.279 nan 8.240 nan 0.000 0.500 343 G N 1.703 110.539 108.800 0.061 0.000 2.162 343 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.260 343 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.260 343 G C -0.094 174.761 174.900 -0.074 0.000 0.976 343 G CA 0.413 45.519 45.100 0.009 0.000 0.655 343 G HN 0.667 nan 8.290 nan 0.000 0.533 344 L N 2.020 123.172 121.223 -0.119 0.000 2.343 344 L HA 0.485 4.825 4.340 -0.001 0.000 0.275 344 L C -1.383 175.519 176.870 0.054 0.000 1.056 344 L CA -2.340 52.407 54.840 -0.156 0.000 0.804 344 L CB 1.423 43.185 42.059 -0.495 0.000 1.203 344 L HN -0.051 nan 8.230 nan 0.000 0.440 345 P HA 0.066 nan 4.420 nan 0.000 0.271 345 P C -0.547 176.979 177.300 0.376 0.000 1.218 345 P CA -0.363 62.874 63.100 0.229 0.000 0.780 345 P CB 1.052 32.903 31.700 0.251 0.000 0.901 346 S N 1.501 117.320 115.700 0.198 0.000 2.640 346 S HA 0.209 4.678 4.470 -0.001 0.000 0.262 346 S C 0.444 175.037 174.600 -0.013 0.000 1.232 346 S CA -0.775 57.492 58.200 0.111 0.000 0.988 346 S CB -0.250 62.983 63.200 0.055 0.000 1.034 346 S HN 0.279 nan 8.310 nan 0.000 0.569 347 V N 2.045 121.882 119.914 -0.128 0.000 2.599 347 V HA 0.122 4.241 4.120 -0.001 0.000 0.300 347 V C 0.736 176.526 176.094 -0.508 0.000 1.034 347 V CA 0.983 63.060 62.300 -0.370 0.000 1.115 347 V CB -0.275 31.365 31.823 -0.304 0.000 0.934 347 V HN 1.077 nan 8.190 nan 0.000 0.485 348 D N 4.321 124.139 120.400 -0.970 0.000 2.911 348 D HA -0.255 4.384 4.640 -0.001 0.000 0.227 348 D C 0.069 175.991 176.300 -0.630 0.000 1.164 348 D CA 0.770 54.164 54.000 -1.011 0.000 0.782 348 D CB -0.965 39.495 40.800 -0.567 0.000 1.094 348 D HN 0.635 nan 8.370 nan 0.000 0.425 349 F N -2.144 117.720 119.950 -0.144 0.000 3.067 349 F HA -0.139 4.388 4.527 -0.001 0.000 0.279 349 F C 1.838 177.612 175.800 -0.044 0.000 0.945 349 F CA 1.734 59.696 58.000 -0.063 0.000 0.948 349 F CB -1.955 37.018 39.000 -0.046 0.000 0.898 349 F HN 0.435 nan 8.300 nan 0.000 0.746 350 G N -1.400 107.434 108.800 0.057 0.000 2.213 350 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.236 350 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.236 350 G C 1.260 176.166 174.900 0.010 0.000 0.991 350 G CA 0.241 45.363 45.100 0.036 0.000 0.629 350 G HN 0.502 nan 8.290 nan 0.000 0.517 351 K N 0.259 120.650 120.400 -0.014 0.000 2.097 351 K HA 0.183 4.503 4.320 -0.001 0.000 0.205 351 K C 2.477 179.092 176.600 0.025 0.000 1.050 351 K CA 1.400 57.696 56.287 0.015 0.000 0.938 351 K CB -0.090 32.419 32.500 0.014 0.000 0.718 351 K HN 0.333 nan 8.250 nan 0.000 0.442 352 V N 1.609 121.517 119.914 -0.011 0.000 2.307 352 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 352 V C 2.298 178.407 176.094 0.026 0.000 1.045 352 V CA 1.806 64.119 62.300 0.021 0.000 1.024 352 V CB -0.389 31.435 31.823 0.001 0.000 0.651 352 V HN 0.382 nan 8.190 nan 0.000 0.449 353 E N 0.366 120.569 120.200 0.006 0.000 2.085 353 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 353 E C 2.267 178.861 176.600 -0.011 0.000 0.994 353 E CA 1.480 57.872 56.400 -0.014 0.000 0.801 353 E CB -0.449 29.240 29.700 -0.019 0.000 0.743 353 E HN 0.582 nan 8.360 nan 0.000 0.453 354 G N -0.286 108.517 108.800 0.004 0.000 2.421 354 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.216 354 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.216 354 G C 1.624 176.538 174.900 0.024 0.000 1.171 354 G CA 1.261 46.358 45.100 -0.004 0.000 0.775 354 G HN 0.268 nan 8.290 nan 0.000 0.543 355 T N 1.708 116.307 114.554 0.075 0.000 2.699 355 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 355 T C 2.752 177.554 174.700 0.169 0.000 1.036 355 T CA 1.678 63.871 62.100 0.155 0.000 1.147 355 T CB -0.354 68.609 68.868 0.158 0.000 0.862 355 T HN 0.384 nan 8.240 nan 0.000 0.446 356 A N 0.666 123.561 122.820 0.126 0.000 1.969 356 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 356 A C 2.563 180.190 177.584 0.073 0.000 1.169 356 A CA 0.985 53.104 52.037 0.136 0.000 0.635 356 A CB -0.796 18.226 19.000 0.037 0.000 0.810 356 A HN 0.365 nan 8.150 nan 0.000 0.445 357 V N -0.150 119.782 119.914 0.031 0.000 2.295 357 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 357 V C 2.792 178.959 176.094 0.122 0.000 1.049 357 V CA 2.133 64.445 62.300 0.020 0.000 1.024 357 V CB -1.319 30.494 31.823 -0.017 0.000 0.648 357 V HN 0.591 nan 8.190 nan 0.000 0.447 358 G N -1.202 107.710 108.800 0.186 0.000 2.421 358 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 358 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 358 G C 1.510 176.711 174.900 0.502 0.000 1.143 358 G CA 0.714 46.045 45.100 0.384 0.000 0.784 358 G HN 0.460 nan 8.290 nan 0.000 0.541 359 F N 2.541 122.573 119.950 0.136 0.000 2.186 359 F HA -0.009 4.518 4.527 -0.001 0.000 0.299 359 F C 2.643 178.468 175.800 0.043 0.000 1.090 359 F CA 1.300 59.266 58.000 -0.056 0.000 1.307 359 F CB -0.575 38.286 39.000 -0.233 0.000 1.019 359 F HN 0.145 nan 8.300 nan 0.000 0.489 360 S N 0.669 116.330 115.700 -0.065 0.000 2.348 360 S HA -0.213 4.256 4.470 -0.001 0.000 0.221 360 S C 1.880 176.589 174.600 0.181 0.000 1.033 360 S CA 1.489 59.646 58.200 -0.071 0.000 1.010 360 S CB -1.026 62.120 63.200 -0.090 0.000 0.891 360 S HN 0.531 nan 8.310 nan 0.000 0.442 361 F N 1.666 121.635 119.950 0.031 0.000 2.095 361 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 361 F C 1.283 177.110 175.800 0.044 0.000 1.104 361 F CA 1.099 59.087 58.000 -0.020 0.000 1.232 361 F CB -0.528 38.378 39.000 -0.158 0.000 0.987 361 F HN 0.135 nan 8.300 nan 0.000 0.475 362 F N 0.365 120.315 119.950 -0.001 0.000 2.693 362 F HA 0.117 4.644 4.527 -0.001 0.000 0.303 362 F C 1.778 177.688 175.800 0.183 0.000 1.143 362 F CA 0.588 58.572 58.000 -0.026 0.000 1.389 362 F CB -0.606 38.507 39.000 0.189 0.000 1.060 362 F HN 0.138 nan 8.300 nan 0.000 0.535 363 S N -2.739 113.107 115.700 0.243 0.000 2.819 363 S HA 0.174 4.643 4.470 -0.001 0.000 0.249 363 S C 0.093 174.576 174.600 -0.195 0.000 1.030 363 S CA -0.193 58.059 58.200 0.086 0.000 1.052 363 S CB -0.477 62.718 63.200 -0.007 0.000 1.017 363 S HN 0.383 nan 8.310 nan 0.000 0.576 364 H N 1.454 120.519 119.070 -0.009 0.000 3.043 364 H HA 0.472 5.028 4.556 -0.001 0.000 0.244 364 H C 0.066 175.376 175.328 -0.030 0.000 1.199 364 H CA 0.102 56.144 56.048 -0.010 0.000 0.956 364 H CB 0.717 30.480 29.762 0.001 0.000 2.305 364 H HN 0.474 nan 8.280 nan 0.000 0.665 365 S N -0.313 115.377 115.700 -0.016 0.000 2.720 365 S HA 0.324 4.794 4.470 -0.001 0.000 0.287 365 S C 0.823 175.324 174.600 -0.165 0.000 1.168 365 S CA -0.852 57.291 58.200 -0.095 0.000 0.832 365 S CB 0.885 63.938 63.200 -0.245 0.000 1.166 365 S HN 0.262 nan 8.310 nan 0.000 0.493 366 I N -1.991 118.382 120.570 -0.329 0.000 3.578 366 I HA 0.246 4.415 4.170 -0.001 0.000 0.295 366 I C 0.883 176.784 176.117 -0.361 0.000 1.280 366 I CA 0.399 61.474 61.300 -0.376 0.000 1.347 366 I CB -0.451 37.245 38.000 -0.507 0.000 1.051 366 I HN 0.594 nan 8.210 nan 0.000 0.460 367 Y N 2.409 122.669 120.300 -0.067 0.000 2.510 367 Y HA 0.509 5.058 4.550 -0.001 0.000 0.273 367 Y C 1.472 177.512 175.900 0.235 0.000 1.119 367 Y CA 0.427 58.570 58.100 0.072 0.000 1.286 367 Y CB 0.318 38.803 38.460 0.041 0.000 1.061 367 Y HN 0.378 nan 8.280 nan 0.000 0.542 368 G N -2.105 106.918 108.800 0.372 0.000 2.344 368 G HA2 0.403 4.363 3.960 -0.001 0.000 0.282 368 G HA3 0.403 4.363 3.960 -0.001 0.000 0.282 368 G C 0.105 175.181 174.900 0.292 0.000 1.281 368 G CA -0.170 45.105 45.100 0.291 0.000 0.877 368 G HN 0.589 nan 8.290 nan 0.000 0.494 369 G N -1.098 107.784 108.800 0.137 0.000 2.556 369 G HA2 0.466 4.425 3.960 -0.001 0.000 0.283 369 G HA3 0.466 4.425 3.960 -0.001 0.000 0.283 369 G C 1.464 176.300 174.900 -0.108 0.000 1.177 369 G CA 1.728 46.870 45.100 0.071 0.000 0.978 369 G HN 3.042 nan 8.290 nan 0.000 0.554 370 G N -2.396 106.426 108.800 0.037 0.000 2.332 370 G HA2 0.625 4.585 3.960 -0.001 0.000 0.265 370 G HA3 0.625 4.585 3.960 -0.001 0.000 0.265 370 G C 0.457 175.458 174.900 0.168 0.000 1.329 370 G CA 0.746 45.826 45.100 -0.033 0.000 0.949 370 G HN 2.308 nan 8.290 nan 0.000 0.476 371 G N -0.170 108.701 108.800 0.119 0.000 2.634 371 G HA2 0.509 4.468 3.960 -0.001 0.000 0.255 371 G HA3 0.509 4.468 3.960 -0.001 0.000 0.255 371 G C -0.915 174.213 174.900 0.381 0.000 1.205 371 G CA -0.097 45.127 45.100 0.207 0.000 0.884 371 G HN 0.421 nan 8.290 nan 0.000 0.549 372 P HA -0.094 nan 4.420 nan 0.000 0.216 372 P C 1.961 179.479 177.300 0.364 0.000 1.150 372 P CA 1.710 65.115 63.100 0.509 0.000 0.843 372 P CB 0.099 32.007 31.700 0.346 0.000 0.787 373 G N -0.083 108.837 108.800 0.201 0.000 2.559 373 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 373 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 373 G C 1.087 175.990 174.900 0.005 0.000 1.126 373 G CA 0.459 45.613 45.100 0.090 0.000 0.778 373 G HN 0.358 nan 8.290 nan 0.000 0.543 374 I N -3.171 117.378 120.570 -0.034 0.000 3.793 374 I HA 0.459 4.629 4.170 -0.001 0.000 0.315 374 I C 0.263 176.179 176.117 -0.334 0.000 1.275 374 I CA -1.682 59.488 61.300 -0.216 0.000 1.214 374 I CB -0.573 37.253 38.000 -0.289 0.000 1.018 374 I HN -0.147 nan 8.210 nan 0.000 0.439 375 F N 2.657 122.506 119.950 -0.168 0.000 2.352 375 F HA 0.519 5.046 4.527 -0.001 0.000 0.304 375 F C 0.672 176.361 175.800 -0.184 0.000 1.215 375 F CA -0.141 57.702 58.000 -0.261 0.000 1.121 375 F CB 0.394 39.101 39.000 -0.489 0.000 1.329 375 F HN 0.313 nan 8.300 nan 0.000 0.528 376 N N -2.267 116.472 118.700 0.065 0.000 3.348 376 N HA 0.312 5.051 4.740 -0.001 0.000 0.233 376 N C 0.007 175.524 175.510 0.011 0.000 1.440 376 N CA -0.486 52.559 53.050 -0.007 0.000 0.887 376 N CB 0.643 39.110 38.487 -0.034 0.000 1.410 376 N HN 0.529 nan 8.380 nan 0.000 0.502 377 G N -0.674 108.109 108.800 -0.027 0.000 2.498 377 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 377 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 377 G C 0.844 175.791 174.900 0.078 0.000 1.119 377 G CA 0.976 46.062 45.100 -0.023 0.000 0.766 377 G HN 0.708 nan 8.290 nan 0.000 0.552 378 N N -0.721 118.046 118.700 0.112 0.000 2.353 378 N HA -0.032 4.708 4.740 -0.001 0.000 0.185 378 N C 0.559 176.108 175.510 0.064 0.000 1.098 378 N CA -0.340 52.812 53.050 0.170 0.000 0.872 378 N CB -0.130 38.432 38.487 0.126 0.000 0.970 378 N HN 0.251 nan 8.380 nan 0.000 0.467 379 H N 0.563 119.619 119.070 -0.023 0.000 2.732 379 H HA -0.014 4.541 4.556 -0.001 0.000 0.351 379 H C 1.296 176.597 175.328 -0.045 0.000 1.090 379 H CA 0.050 56.075 56.048 -0.039 0.000 1.431 379 H CB 0.893 30.672 29.762 0.028 0.000 1.447 379 H HN 0.111 nan 8.280 nan 0.000 0.582 380 I N 5.193 125.771 120.570 0.013 0.000 2.335 380 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 380 I C 1.980 178.247 176.117 0.251 0.000 1.129 380 I CA 1.117 62.452 61.300 0.058 0.000 1.402 380 I CB -0.216 37.762 38.000 -0.035 0.000 1.069 380 I HN 0.480 nan 8.210 nan 0.000 0.424 381 V N 0.070 120.245 119.914 0.435 0.000 2.548 381 V HA -0.133 3.987 4.120 -0.001 0.000 0.249 381 V C 1.733 178.012 176.094 0.307 0.000 1.055 381 V CA 1.963 64.473 62.300 0.350 0.000 1.065 381 V CB -1.125 30.860 31.823 0.270 0.000 0.681 381 V HN 0.689 nan 8.190 nan 0.000 0.462 382 T N -1.866 112.769 114.554 0.136 0.000 3.252 382 T HA 0.174 4.523 4.350 -0.001 0.000 0.286 382 T C 1.249 175.910 174.700 -0.066 0.000 1.013 382 T CA -0.319 61.772 62.100 -0.016 0.000 0.914 382 T CB -0.079 68.637 68.868 -0.254 0.000 1.131 382 T HN 0.610 nan 8.240 nan 0.000 0.529 383 R N 0.021 120.382 120.500 -0.231 0.000 2.276 383 R HA 0.182 4.522 4.340 -0.001 0.000 0.196 383 R C 1.453 177.603 176.300 -0.250 0.000 0.961 383 R CA 0.173 56.157 56.100 -0.193 0.000 1.024 383 R CB -0.583 29.650 30.300 -0.111 0.000 0.940 383 R HN 0.400 nan 8.270 nan 0.000 0.480 384 H N 0.818 119.938 119.070 0.084 0.000 2.372 384 H HA 0.052 4.608 4.556 -0.001 0.000 0.301 384 H C 0.673 176.036 175.328 0.058 0.000 1.065 384 H CA 0.977 57.071 56.048 0.076 0.000 1.364 384 H CB -0.069 29.733 29.762 0.067 0.000 1.406 384 H HN 0.147 nan 8.280 nan 0.000 0.521 385 S N 1.561 117.344 115.700 0.139 0.000 2.565 385 S HA 0.058 4.527 4.470 -0.001 0.000 0.276 385 S C 0.571 175.224 174.600 0.089 0.000 1.326 385 S CA -0.663 57.606 58.200 0.115 0.000 1.045 385 S CB 0.545 63.816 63.200 0.118 0.000 0.918 385 S HN 0.077 nan 8.310 nan 0.000 0.505 386 K N 3.512 124.002 120.400 0.150 0.000 2.758 386 K HA 0.274 4.594 4.320 -0.001 0.000 0.250 386 K C 1.068 177.672 176.600 0.007 0.000 1.268 386 K CA 0.461 56.814 56.287 0.111 0.000 1.228 386 K CB -0.348 32.269 32.500 0.194 0.000 1.715 386 K HN 1.012 nan 8.250 nan 0.000 0.334 387 G N 0.355 109.086 108.800 -0.115 0.000 2.179 387 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 387 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 387 G C 0.419 175.074 174.900 -0.408 0.000 0.990 387 G CA -0.493 44.420 45.100 -0.312 0.000 0.646 387 G HN 0.408 nan 8.290 nan 0.000 0.517 388 F N 0.752 120.655 119.950 -0.080 0.000 2.695 388 F HA 0.612 5.138 4.527 -0.001 0.000 0.303 388 F C 2.191 177.935 175.800 -0.093 0.000 1.091 388 F CA 0.947 58.888 58.000 -0.100 0.000 1.300 388 F CB 0.524 39.438 39.000 -0.143 0.000 1.071 388 F HN 0.325 nan 8.300 nan 0.000 0.578 389 A N -0.096 122.754 122.820 0.050 0.000 1.970 389 A HA 0.161 4.480 4.320 -0.001 0.000 0.204 389 A C 1.990 179.538 177.584 -0.060 0.000 1.325 389 A CA 0.265 52.303 52.037 0.002 0.000 0.767 389 A CB -0.357 18.645 19.000 0.003 0.000 0.949 389 A HN 0.087 nan 8.150 nan 0.000 0.481 390 I N 0.786 121.297 120.570 -0.099 0.000 2.264 390 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 390 I C -0.788 175.274 176.117 -0.091 0.000 1.111 390 I CA 1.450 62.675 61.300 -0.127 0.000 1.382 390 I CB -1.934 35.989 38.000 -0.127 0.000 1.060 390 I HN 0.154 nan 8.210 nan 0.000 0.418 391 P HA -0.071 nan 4.420 nan 0.000 0.218 391 P C 1.984 179.258 177.300 -0.043 0.000 1.149 391 P CA 1.223 64.285 63.100 -0.063 0.000 0.817 391 P CB -0.026 31.630 31.700 -0.073 0.000 0.785 392 C N -1.520 117.757 119.300 -0.037 0.000 2.440 392 C HA -0.060 4.400 4.460 -0.001 0.000 0.278 392 C C 2.689 177.683 174.990 0.007 0.000 1.295 392 C CA 0.567 59.574 59.018 -0.019 0.000 1.738 392 C CB -1.463 26.267 27.740 -0.016 0.000 1.987 392 C HN 0.113 nan 8.230 nan 0.000 0.492 393 V N 1.814 121.729 119.914 0.001 0.000 2.332 393 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 393 V C 2.766 178.871 176.094 0.019 0.000 1.055 393 V CA 2.259 64.576 62.300 0.027 0.000 1.038 393 V CB -1.405 30.375 31.823 -0.072 0.000 0.651 393 V HN 0.592 nan 8.190 nan 0.000 0.450 394 A N 0.215 123.028 122.820 -0.010 0.000 1.883 394 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 394 A C 2.455 180.043 177.584 0.007 0.000 1.186 394 A CA 2.409 54.443 52.037 -0.005 0.000 0.624 394 A CB -0.902 18.085 19.000 -0.022 0.000 0.822 394 A HN 0.600 nan 8.150 nan 0.000 0.444 395 A N -0.278 122.544 122.820 0.002 0.000 1.902 395 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 395 A C 2.524 180.117 177.584 0.014 0.000 1.181 395 A CA 2.215 54.254 52.037 0.004 0.000 0.623 395 A CB -1.058 17.937 19.000 -0.008 0.000 0.818 395 A HN 1.118 nan 8.150 nan 0.000 0.443 396 A N -1.143 121.693 122.820 0.027 0.000 1.902 396 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 396 A C 2.158 179.769 177.584 0.044 0.000 1.181 396 A CA 1.957 54.018 52.037 0.039 0.000 0.623 396 A CB -0.441 18.599 19.000 0.068 0.000 0.818 396 A HN 0.418 nan 8.150 nan 0.000 0.443 397 M N -0.574 119.055 119.600 0.049 0.000 2.254 397 M HA -0.012 4.468 4.480 -0.001 0.000 0.265 397 M C 2.438 178.759 176.300 0.035 0.000 1.066 397 M CA 1.259 56.589 55.300 0.049 0.000 1.123 397 M CB -1.366 31.267 32.600 0.053 0.000 1.388 397 M HN 0.492 nan 8.290 nan 0.000 0.425 398 A N -0.045 122.791 122.820 0.028 0.000 1.972 398 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 398 A C 2.098 179.694 177.584 0.021 0.000 1.169 398 A CA 1.197 53.248 52.037 0.024 0.000 0.635 398 A CB -0.748 18.264 19.000 0.021 0.000 0.810 398 A HN 0.491 nan 8.150 nan 0.000 0.446 399 L N -0.156 121.078 121.223 0.019 0.000 2.591 399 L HA 0.075 4.415 4.340 -0.001 0.000 0.228 399 L C 0.572 177.452 176.870 0.017 0.000 1.133 399 L CA -0.185 54.663 54.840 0.014 0.000 0.880 399 L CB -0.033 42.031 42.059 0.008 0.000 1.033 399 L HN 0.352 nan 8.230 nan 0.000 0.450 400 D N 0.642 121.056 120.400 0.024 0.000 2.351 400 D HA 0.109 4.749 4.640 -0.001 0.000 0.251 400 D C 0.628 176.939 176.300 0.018 0.000 1.137 400 D CA 0.173 54.188 54.000 0.024 0.000 0.879 400 D CB 2.120 42.940 40.800 0.033 0.000 1.181 400 D HN 0.121 nan 8.370 nan 0.000 0.448 401 A N 2.518 125.346 122.820 0.014 0.000 2.275 401 A HA 0.375 4.694 4.320 -0.001 0.000 0.212 401 A C 1.199 178.788 177.584 0.008 0.000 1.201 401 A CA 0.625 52.668 52.037 0.010 0.000 0.843 401 A CB 0.268 19.273 19.000 0.008 0.000 0.873 401 A HN 0.773 nan 8.150 nan 0.000 0.492 402 G N -0.982 107.823 108.800 0.008 0.000 2.263 402 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.207 402 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.207 402 G C 0.482 175.382 174.900 0.000 0.000 1.072 402 G CA 0.597 45.699 45.100 0.002 0.000 0.800 402 G HN 0.901 nan 8.290 nan 0.000 0.491 403 T N -2.651 111.908 114.554 0.007 0.000 3.086 403 T HA 0.326 4.676 4.350 -0.001 0.000 0.250 403 T C 0.600 175.304 174.700 0.008 0.000 1.074 403 T CA 0.271 62.375 62.100 0.007 0.000 0.988 403 T CB 0.438 69.314 68.868 0.013 0.000 0.988 403 T HN 0.221 nan 8.240 nan 0.000 0.530 404 Q N 0.805 120.610 119.800 0.009 0.000 2.271 404 Q HA 0.397 4.737 4.340 -0.001 0.000 0.258 404 Q C 0.770 176.754 176.000 -0.027 0.000 0.936 404 Q CA -0.348 55.466 55.803 0.020 0.000 0.909 404 Q CB 2.097 30.865 28.738 0.051 0.000 1.253 404 Q HN 0.348 nan 8.270 nan 0.000 0.440 405 M N 2.119 121.683 119.600 -0.059 0.000 2.156 405 M HA 0.015 4.495 4.480 -0.001 0.000 0.264 405 M C -0.253 175.789 176.300 -0.430 0.000 1.067 405 M CA 1.537 56.683 55.300 -0.257 0.000 1.131 405 M CB 0.326 32.712 32.600 -0.356 0.000 1.368 405 M HN 0.444 nan 8.290 nan 0.000 0.416 406 F N 2.021 121.969 119.950 -0.003 0.000 2.606 406 F HA 0.245 4.771 4.527 -0.001 0.000 0.347 406 F C 0.805 176.604 175.800 -0.001 0.000 1.207 406 F CA -0.730 57.266 58.000 -0.007 0.000 1.306 406 F CB -0.451 38.537 39.000 -0.020 0.000 1.657 406 F HN 0.104 nan 8.300 nan 0.000 0.606 407 S N 0.286 116.011 115.700 0.042 0.000 2.681 407 S HA 0.392 4.861 4.470 -0.001 0.000 0.270 407 S C -1.865 172.767 174.600 0.054 0.000 1.209 407 S CA -1.285 56.940 58.200 0.042 0.000 0.988 407 S CB 1.341 64.544 63.200 0.004 0.000 1.006 407 S HN 0.090 nan 8.310 nan 0.000 0.558 408 P HA -0.006 nan 4.420 nan 0.000 0.218 408 P C 0.889 178.220 177.300 0.052 0.000 1.149 408 P CA 1.024 64.160 63.100 0.060 0.000 0.817 408 P CB -0.038 31.694 31.700 0.053 0.000 0.785 409 E N -0.176 120.043 120.200 0.031 0.000 2.110 409 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 409 E C 2.117 178.727 176.600 0.016 0.000 0.988 409 E CA 1.593 58.005 56.400 0.019 0.000 0.804 409 E CB -1.050 28.653 29.700 0.005 0.000 0.745 409 E HN 0.171 nan 8.360 nan 0.000 0.458 410 A N 0.199 123.023 122.820 0.007 0.000 1.898 410 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 410 A C 2.324 179.943 177.584 0.057 0.000 1.183 410 A CA 1.878 53.915 52.037 -0.000 0.000 0.622 410 A CB -0.650 18.304 19.000 -0.077 0.000 0.824 410 A HN 0.380 nan 8.150 nan 0.000 0.444 411 T N -4.968 109.642 114.554 0.094 0.000 3.014 411 T HA 0.202 4.552 4.350 -0.001 0.000 0.250 411 T C 0.891 175.682 174.700 0.153 0.000 1.060 411 T CA 0.995 63.173 62.100 0.131 0.000 1.040 411 T CB 0.241 69.186 68.868 0.128 0.000 0.971 411 T HN 0.153 nan 8.240 nan 0.000 0.497 412 S N 0.230 116.005 115.700 0.124 0.000 3.021 412 S HA 0.423 4.893 4.470 -0.001 0.000 0.252 412 S C 1.710 176.335 174.600 0.041 0.000 0.996 412 S CA -0.246 58.025 58.200 0.120 0.000 1.084 412 S CB 0.510 63.846 63.200 0.228 0.000 1.021 412 S HN 0.580 nan 8.310 nan 0.000 0.566 413 G N 1.826 110.648 108.800 0.038 0.000 2.408 413 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 413 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 413 G C 1.308 176.222 174.900 0.023 0.000 1.150 413 G CA 0.720 45.837 45.100 0.028 0.000 0.776 413 G HN 0.460 nan 8.290 nan 0.000 0.542 414 L N 0.840 122.070 121.223 0.012 0.000 2.056 414 L HA 0.086 4.426 4.340 -0.001 0.000 0.207 414 L C 2.551 179.446 176.870 0.042 0.000 1.078 414 L CA 1.160 56.011 54.840 0.017 0.000 0.749 414 L CB -0.341 41.721 42.059 0.005 0.000 0.901 414 L HN 0.085 nan 8.230 nan 0.000 0.433 415 I N 0.070 120.623 120.570 -0.029 0.000 2.208 415 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 415 I C 2.496 178.676 176.117 0.105 0.000 1.097 415 I CA 1.510 62.793 61.300 -0.029 0.000 1.363 415 I CB -1.199 36.513 38.000 -0.479 0.000 1.051 415 I HN 0.461 nan 8.210 nan 0.000 0.413 416 K N 1.182 121.614 120.400 0.054 0.000 2.026 416 K HA -0.249 4.071 4.320 -0.001 0.000 0.208 416 K C 2.097 178.759 176.600 0.103 0.000 1.048 416 K CA 1.837 58.174 56.287 0.083 0.000 0.929 416 K CB -0.110 32.424 32.500 0.058 0.000 0.713 416 K HN 0.284 nan 8.250 nan 0.000 0.439 417 E N -0.103 120.145 120.200 0.079 0.000 2.110 417 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 417 E C 1.778 178.419 176.600 0.067 0.000 0.988 417 E CA 1.289 57.726 56.400 0.061 0.000 0.804 417 E CB 0.241 29.964 29.700 0.039 0.000 0.745 417 E HN 0.173 nan 8.360 nan 0.000 0.458 418 V N -0.286 119.689 119.914 0.103 0.000 2.436 418 V HA -0.103 4.017 4.120 -0.001 0.000 0.240 418 V C 1.735 177.857 176.094 0.048 0.000 1.040 418 V CA 1.142 63.468 62.300 0.043 0.000 1.052 418 V CB -0.399 31.431 31.823 0.011 0.000 0.707 418 V HN 0.244 nan 8.190 nan 0.000 0.469 419 F N 1.401 121.389 119.950 0.064 0.000 2.407 419 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 419 F C 2.632 178.542 175.800 0.183 0.000 1.097 419 F CA 1.221 59.327 58.000 0.176 0.000 1.422 419 F CB -0.647 38.422 39.000 0.114 0.000 1.067 419 F HN 0.255 nan 8.300 nan 0.000 0.539 420 S N -0.844 115.007 115.700 0.250 0.000 2.515 420 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 420 S C 1.684 176.338 174.600 0.090 0.000 0.987 420 S CA 0.411 58.710 58.200 0.164 0.000 0.936 420 S CB -0.311 62.960 63.200 0.118 0.000 0.766 420 S HN 0.317 nan 8.310 nan 0.000 0.528 421 Q N 0.977 120.806 119.800 0.047 0.000 2.297 421 Q HA 0.182 4.522 4.340 -0.001 0.000 0.204 421 Q C 0.335 176.288 176.000 -0.079 0.000 0.962 421 Q CA 0.421 56.212 55.803 -0.020 0.000 0.879 421 Q CB -0.436 28.274 28.738 -0.047 0.000 0.947 421 Q HN 0.498 nan 8.270 nan 0.000 0.462 422 V N 3.186 123.026 119.914 -0.123 0.000 2.368 422 V HA 0.015 4.134 4.120 -0.001 0.000 0.266 422 V C 0.840 176.774 176.094 -0.266 0.000 1.045 422 V CA -0.235 61.865 62.300 -0.333 0.000 0.899 422 V CB 1.187 32.533 31.823 -0.794 0.000 1.006 422 V HN 0.084 nan 8.190 nan 0.000 0.470 423 D N 3.062 123.313 120.400 -0.249 0.000 2.149 423 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 423 D C 1.823 178.004 176.300 -0.198 0.000 0.990 423 D CA 1.536 55.450 54.000 -0.143 0.000 0.839 423 D CB 0.283 40.998 40.800 -0.141 0.000 0.948 423 D HN 0.745 nan 8.370 nan 0.000 0.460 424 E N -0.611 119.295 120.200 -0.490 0.000 2.274 424 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 424 E C 1.651 178.299 176.600 0.080 0.000 0.996 424 E CA 0.307 56.490 56.400 -0.360 0.000 0.840 424 E CB -0.011 29.409 29.700 -0.468 0.000 0.772 424 E HN 0.241 nan 8.360 nan 0.000 0.491 425 F N 0.730 120.663 119.950 -0.028 0.000 2.270 425 F HA 0.097 4.623 4.527 -0.001 0.000 0.295 425 F C 2.330 178.167 175.800 0.062 0.000 1.087 425 F CA 0.579 58.602 58.000 0.037 0.000 1.365 425 F CB -0.503 38.548 39.000 0.085 0.000 1.056 425 F HN -0.090 nan 8.300 nan 0.000 0.506 426 R N 0.536 121.180 120.500 0.240 0.000 2.119 426 R HA -0.035 4.305 4.340 -0.001 0.000 0.222 426 R C 0.079 176.477 176.300 0.163 0.000 1.088 426 R CA 1.154 57.361 56.100 0.179 0.000 0.984 426 R CB 0.059 30.438 30.300 0.132 0.000 0.884 426 R HN 0.210 nan 8.270 nan 0.000 0.447 427 E N -0.087 120.237 120.200 0.208 0.000 4.044 427 E HA 0.134 4.483 4.350 -0.001 0.000 0.216 427 E C -2.153 174.605 176.600 0.262 0.000 1.104 427 E CA -1.403 55.120 56.400 0.205 0.000 1.383 427 E CB 1.658 31.476 29.700 0.198 0.000 1.195 427 E HN 0.305 nan 8.360 nan 0.000 0.442 428 P HA -0.169 nan 4.420 nan 0.000 0.221 428 P C 1.509 178.898 177.300 0.148 0.000 1.150 428 P CA 0.554 63.788 63.100 0.224 0.000 0.800 428 P CB 0.446 32.237 31.700 0.151 0.000 0.787 429 L N 0.883 122.156 121.223 0.083 0.000 2.042 429 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 429 L C 2.623 179.483 176.870 -0.018 0.000 1.076 429 L CA 2.029 56.886 54.840 0.029 0.000 0.749 429 L CB -1.214 40.859 42.059 0.023 0.000 0.893 429 L HN -0.159 nan 8.230 nan 0.000 0.432 430 K N -1.681 118.676 120.400 -0.072 0.000 2.025 430 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 430 K C 2.142 178.551 176.600 -0.319 0.000 1.049 430 K CA 1.944 58.089 56.287 -0.236 0.000 0.933 430 K CB -0.440 31.829 32.500 -0.384 0.000 0.714 430 K HN 0.360 nan 8.250 nan 0.000 0.438 431 Y N 0.506 120.803 120.300 -0.006 0.000 2.314 431 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 431 Y C 2.218 178.111 175.900 -0.013 0.000 1.129 431 Y CA 0.731 58.824 58.100 -0.011 0.000 1.201 431 Y CB -0.192 38.262 38.460 -0.010 0.000 0.999 431 Y HN -0.124 nan 8.280 nan 0.000 0.541 432 V N -1.387 118.597 119.914 0.117 0.000 2.379 432 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 432 V C 2.170 178.273 176.094 0.014 0.000 1.044 432 V CA 1.335 63.671 62.300 0.060 0.000 1.036 432 V CB -0.696 31.154 31.823 0.045 0.000 0.664 432 V HN 0.204 nan 8.190 nan 0.000 0.453 433 V N 0.084 119.990 119.914 -0.013 0.000 2.358 433 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 433 V C 2.423 178.490 176.094 -0.045 0.000 1.047 433 V CA 2.006 64.283 62.300 -0.037 0.000 1.035 433 V CB -0.605 31.184 31.823 -0.056 0.000 0.658 433 V HN 0.630 nan 8.190 nan 0.000 0.452 434 E N 0.503 120.669 120.200 -0.057 0.000 2.085 434 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 434 E C 2.297 178.889 176.600 -0.012 0.000 0.994 434 E CA 1.427 57.799 56.400 -0.047 0.000 0.801 434 E CB -0.369 29.291 29.700 -0.067 0.000 0.743 434 E HN 0.608 nan 8.360 nan 0.000 0.453 435 A N 1.430 124.259 122.820 0.015 0.000 1.930 435 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 435 A C 2.387 179.972 177.584 0.002 0.000 1.175 435 A CA 1.494 53.542 52.037 0.018 0.000 0.627 435 A CB -0.540 18.480 19.000 0.034 0.000 0.815 435 A HN 0.287 nan 8.150 nan 0.000 0.443 436 A N -0.083 122.734 122.820 -0.004 0.000 1.902 436 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 436 A C 2.470 180.046 177.584 -0.013 0.000 1.181 436 A CA 2.010 54.042 52.037 -0.009 0.000 0.623 436 A CB -0.903 18.089 19.000 -0.013 0.000 0.818 436 A HN 1.007 nan 8.150 nan 0.000 0.443 437 A N -0.185 122.621 122.820 -0.023 0.000 1.929 437 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 437 A C 1.875 179.447 177.584 -0.020 0.000 1.176 437 A CA 1.478 53.497 52.037 -0.029 0.000 0.628 437 A CB -0.463 18.510 19.000 -0.045 0.000 0.816 437 A HN 0.632 nan 8.150 nan 0.000 0.444 438 E N -0.158 120.033 120.200 -0.015 0.000 2.110 438 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 438 E C 1.640 178.237 176.600 -0.006 0.000 0.988 438 E CA 1.466 57.860 56.400 -0.009 0.000 0.804 438 E CB -0.321 29.377 29.700 -0.004 0.000 0.745 438 E HN 0.921 nan 8.360 nan 0.000 0.458 439 I N -1.083 119.484 120.570 -0.004 0.000 3.928 439 I HA 0.114 4.284 4.170 -0.001 0.000 0.335 439 I C 1.981 178.099 176.117 0.000 0.000 1.325 439 I CA -0.152 61.147 61.300 -0.002 0.000 1.107 439 I CB 0.057 38.056 38.000 -0.002 0.000 1.014 439 I HN -0.119 nan 8.210 nan 0.000 0.400 440 K N 2.353 122.752 120.400 -0.002 0.000 2.089 440 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 440 K C 0.982 177.585 176.600 0.005 0.000 1.048 440 K CA 2.585 58.873 56.287 0.002 0.000 0.926 440 K CB -0.587 31.911 32.500 -0.004 0.000 0.714 440 K HN 0.551 nan 8.250 nan 0.000 0.448 441 N N 0.238 118.939 118.700 0.002 0.000 2.398 441 N HA -0.004 4.735 4.740 -0.001 0.000 0.188 441 N C 0.366 175.878 175.510 0.003 0.000 1.122 441 N CA 0.219 53.270 53.050 0.003 0.000 0.866 441 N CB 0.433 38.920 38.487 0.000 0.000 0.970 441 N HN 0.394 nan 8.380 nan 0.000 0.462 442 E N 0.031 120.233 120.200 0.003 0.000 2.474 442 E HA 0.093 4.442 4.350 -0.001 0.000 0.195 442 E C 0.254 176.856 176.600 0.003 0.000 1.039 442 E CA 0.014 56.415 56.400 0.002 0.000 0.881 442 E CB 0.720 30.421 29.700 0.000 0.000 0.970 442 E HN 0.231 nan 8.360 nan 0.000 0.486 443 I N 0.000 120.575 120.570 0.008 0.000 2.984 443 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 443 I CA 0.000 61.307 61.300 0.011 0.000 1.566 443 I CB 0.000 38.015 38.000 0.025 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494