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 3m2u_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N -0.020 120.178 120.400 -0.337 0.000 2.296 3 K HA 0.151 4.467 4.320 -0.007 0.000 0.200 3 K C -0.587 175.625 176.600 -0.646 0.000 1.048 3 K CA 1.223 57.154 56.287 -0.592 0.000 0.966 3 K CB -0.054 31.825 32.500 -1.036 0.000 0.754 3 K HN 0.537 nan 8.250 nan 0.000 0.466 4 F N 0.150 120.138 119.950 0.062 0.000 2.579 4 F HA 0.257 4.780 4.527 -0.007 0.000 0.324 4 F C 1.021 176.858 175.800 0.061 0.000 1.058 4 F CA -1.224 56.816 58.000 0.066 0.000 0.944 4 F CB 1.311 40.364 39.000 0.087 0.000 1.245 4 F HN -0.213 nan 8.300 nan 0.000 0.477 5 E N -0.444 119.912 120.200 0.259 0.000 2.474 5 E HA 0.046 4.392 4.350 -0.007 0.000 0.194 5 E C -0.757 175.936 176.600 0.155 0.000 1.041 5 E CA 0.058 56.553 56.400 0.157 0.000 0.874 5 E CB 0.063 29.837 29.700 0.124 0.000 0.914 5 E HN 0.635 nan 8.360 nan 0.000 0.498 6 D N 1.413 121.929 120.400 0.192 0.000 2.372 6 D HA 0.137 4.773 4.640 -0.007 0.000 0.243 6 D C -0.139 176.251 176.300 0.150 0.000 1.121 6 D CA 0.503 54.604 54.000 0.167 0.000 0.898 6 D CB 0.869 41.779 40.800 0.184 0.000 1.202 6 D HN -0.177 nan 8.370 nan 0.000 0.428 7 K N 0.263 120.744 120.400 0.135 0.000 2.395 7 K HA 0.708 5.024 4.320 -0.007 0.000 0.247 7 K C -1.197 175.471 176.600 0.114 0.000 0.973 7 K CA -1.119 55.232 56.287 0.107 0.000 0.828 7 K CB 2.339 34.888 32.500 0.081 0.000 1.272 7 K HN 0.313 nan 8.250 nan 0.000 0.439 8 V N -1.931 118.024 119.914 0.069 0.000 2.962 8 V HA 0.499 4.615 4.120 -0.007 0.000 0.313 8 V C -1.161 174.947 176.094 0.023 0.000 1.099 8 V CA -1.086 61.236 62.300 0.036 0.000 0.971 8 V CB 2.052 33.829 31.823 -0.076 0.000 1.028 8 V HN 0.581 nan 8.190 nan 0.000 0.430 9 D N 3.028 123.460 120.400 0.052 0.000 2.225 9 D HA 0.610 5.245 4.640 -0.007 0.000 0.248 9 D C -0.374 175.956 176.300 0.050 0.000 1.096 9 D CA 0.143 54.172 54.000 0.048 0.000 0.863 9 D CB 1.903 42.791 40.800 0.147 0.000 1.156 9 D HN 0.571 nan 8.370 nan 0.000 0.450 10 L N 2.296 123.459 121.223 -0.100 0.000 2.317 10 L HA 0.447 4.783 4.340 -0.007 0.000 0.281 10 L C -0.583 176.126 176.870 -0.268 0.000 1.024 10 L CA -0.833 53.959 54.840 -0.081 0.000 0.810 10 L CB 0.693 42.701 42.059 -0.086 0.000 1.240 10 L HN 0.284 nan 8.230 nan 0.000 0.427 11 Y N -0.284 119.948 120.300 -0.114 0.000 2.633 11 Y HA 0.357 4.903 4.550 -0.007 0.000 0.339 11 Y C -0.065 175.756 175.900 -0.132 0.000 1.045 11 Y CA -1.029 56.987 58.100 -0.139 0.000 1.098 11 Y CB 1.519 39.871 38.460 -0.180 0.000 1.296 11 Y HN 0.642 nan 8.280 nan 0.000 0.494 12 D N -1.438 118.960 120.400 -0.002 0.000 2.478 12 D HA 0.121 4.757 4.640 -0.007 0.000 0.263 12 D C 0.170 176.452 176.300 -0.029 0.000 1.153 12 D CA -0.586 53.391 54.000 -0.038 0.000 1.038 12 D CB 0.420 41.179 40.800 -0.069 0.000 1.120 12 D HN 0.560 nan 8.370 nan 0.000 0.564 13 D N -1.479 118.916 120.400 -0.008 0.000 2.352 13 D HA -0.074 4.562 4.640 -0.007 0.000 0.232 13 D C 0.825 177.173 176.300 0.079 0.000 1.055 13 D CA 0.276 54.301 54.000 0.043 0.000 0.891 13 D CB -0.180 40.649 40.800 0.048 0.000 0.897 13 D HN 0.349 nan 8.370 nan 0.000 0.529 14 R N -0.849 119.651 120.500 0.000 0.000 2.472 14 R HA 0.350 4.686 4.340 -0.007 0.000 0.279 14 R C 0.991 177.122 176.300 -0.282 0.000 0.953 14 R CA 0.324 56.440 56.100 0.027 0.000 1.088 14 R CB 0.740 31.052 30.300 0.020 0.000 1.197 14 R HN 0.199 nan 8.270 nan 0.000 0.536 15 G N 1.178 109.605 108.800 -0.621 0.000 2.136 15 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.242 15 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.242 15 G C -0.500 174.167 174.900 -0.388 0.000 0.989 15 G CA -0.344 44.012 45.100 -1.239 0.000 0.682 15 G HN 0.241 nan 8.290 nan 0.000 0.522 16 N N -0.117 118.501 118.700 -0.138 0.000 2.443 16 N HA 0.517 5.253 4.740 -0.007 0.000 0.295 16 N C 0.182 175.642 175.510 -0.083 0.000 1.076 16 N CA -0.659 52.369 53.050 -0.038 0.000 0.919 16 N CB 1.811 40.254 38.487 -0.073 0.000 1.176 16 N HN 0.294 nan 8.380 nan 0.000 0.487 17 L N 2.381 123.452 121.223 -0.252 0.000 2.490 17 L HA 0.015 4.351 4.340 -0.007 0.000 0.274 17 L C 0.655 177.283 176.870 -0.404 0.000 1.201 17 L CA 0.498 54.909 54.840 -0.714 0.000 0.869 17 L CB 0.597 42.341 42.059 -0.524 0.000 1.123 17 L HN 0.392 nan 8.230 nan 0.000 0.484 18 V N 2.420 122.088 119.914 -0.410 0.000 2.743 18 V HA 0.314 4.430 4.120 -0.007 0.000 0.237 18 V C 0.052 176.022 176.094 -0.207 0.000 1.113 18 V CA 0.497 62.654 62.300 -0.238 0.000 1.141 18 V CB 0.075 31.787 31.823 -0.184 0.000 0.873 18 V HN 0.847 nan 8.190 nan 0.000 0.486 19 E N 0.379 120.442 120.200 -0.229 0.000 2.291 19 E HA 0.344 4.690 4.350 -0.007 0.000 0.276 19 E C -0.822 175.687 176.600 -0.151 0.000 0.896 19 E CA -0.505 55.802 56.400 -0.154 0.000 0.774 19 E CB 1.579 31.217 29.700 -0.103 0.000 1.227 19 E HN 0.592 nan 8.360 nan 0.000 0.413 20 E N 3.653 123.787 120.200 -0.110 0.000 2.283 20 E HA 0.315 4.661 4.350 -0.007 0.000 0.271 20 E C -0.566 176.015 176.600 -0.032 0.000 1.031 20 E CA -0.712 55.645 56.400 -0.073 0.000 0.868 20 E CB 0.862 30.532 29.700 -0.049 0.000 1.094 20 E HN 0.313 nan 8.360 nan 0.000 0.401 21 Q N -0.497 119.301 119.800 -0.004 0.000 2.452 21 Q HA -0.127 4.208 4.340 -0.007 0.000 0.318 21 Q C -0.962 175.047 176.000 0.015 0.000 1.386 21 Q CA 0.555 56.370 55.803 0.019 0.000 0.872 21 Q CB -1.968 26.784 28.738 0.024 0.000 1.151 21 Q HN 0.492 nan 8.270 nan 0.000 0.417 22 V N 1.126 121.046 119.914 0.009 0.000 2.465 22 V HA 0.262 4.378 4.120 -0.007 0.000 0.279 22 V C -1.723 174.391 176.094 0.033 0.000 1.045 22 V CA -1.416 60.890 62.300 0.009 0.000 0.938 22 V CB 1.364 33.182 31.823 -0.008 0.000 0.986 22 V HN 0.135 nan 8.190 nan 0.000 0.467 23 P HA -0.001 nan 4.420 nan 0.000 0.266 23 P C 0.658 178.006 177.300 0.079 0.000 1.195 23 P CA -0.115 63.026 63.100 0.068 0.000 0.768 23 P CB 0.556 32.291 31.700 0.058 0.000 0.838 24 L N 4.437 125.731 121.223 0.119 0.000 2.043 24 L HA -0.207 4.129 4.340 -0.007 0.000 0.212 24 L C 1.626 178.578 176.870 0.136 0.000 1.075 24 L CA 2.024 56.944 54.840 0.133 0.000 0.752 24 L CB -1.111 41.063 42.059 0.192 0.000 0.891 24 L HN 0.391 nan 8.230 nan 0.000 0.432 25 E N -0.703 119.592 120.200 0.158 0.000 2.472 25 E HA -0.072 4.274 4.350 -0.007 0.000 0.200 25 E C 2.024 178.659 176.600 0.058 0.000 1.046 25 E CA 0.572 57.051 56.400 0.132 0.000 0.871 25 E CB -0.203 29.576 29.700 0.131 0.000 0.806 25 E HN 0.651 nan 8.360 nan 0.000 0.533 26 A N 0.467 123.313 122.820 0.044 0.000 2.172 26 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 26 A C 1.825 179.412 177.584 0.004 0.000 1.154 26 A CA 0.693 52.739 52.037 0.016 0.000 0.701 26 A CB -0.113 18.894 19.000 0.011 0.000 0.789 26 A HN 0.194 nan 8.150 nan 0.000 0.465 27 L N -0.603 120.628 121.223 0.014 0.000 2.607 27 L HA 0.124 4.460 4.340 -0.007 0.000 0.228 27 L C 1.129 177.988 176.870 -0.018 0.000 1.123 27 L CA -0.146 54.694 54.840 -0.001 0.000 0.890 27 L CB 0.190 42.254 42.059 0.007 0.000 1.103 27 L HN 0.311 nan 8.230 nan 0.000 0.468 28 S N 0.485 116.168 115.700 -0.028 0.000 2.549 28 S HA 0.131 4.597 4.470 -0.007 0.000 0.279 28 S C -1.392 173.069 174.600 -0.232 0.000 1.321 28 S CA -1.150 56.977 58.200 -0.121 0.000 1.054 28 S CB 1.064 64.207 63.200 -0.096 0.000 0.899 28 S HN -0.057 nan 8.310 nan 0.000 0.497 29 P HA -0.088 nan 4.420 nan 0.000 0.218 29 P C 0.956 178.056 177.300 -0.333 0.000 1.146 29 P CA 1.151 64.040 63.100 -0.352 0.000 0.813 29 P CB 0.047 31.472 31.700 -0.458 0.000 0.778 30 L N -1.930 119.029 121.223 -0.440 0.000 2.478 30 L HA -0.008 4.328 4.340 -0.007 0.000 0.223 30 L C 2.032 178.825 176.870 -0.128 0.000 1.140 30 L CA 0.851 55.541 54.840 -0.249 0.000 0.842 30 L CB -0.227 41.708 42.059 -0.206 0.000 0.953 30 L HN -0.040 nan 8.230 nan 0.000 0.452 31 R N -1.743 118.687 120.500 -0.117 0.000 2.383 31 R HA 0.167 4.502 4.340 -0.007 0.000 0.205 31 R C 0.594 176.864 176.300 -0.049 0.000 0.875 31 R CA -0.042 56.022 56.100 -0.060 0.000 1.039 31 R CB -0.397 29.880 30.300 -0.039 0.000 1.267 31 R HN 0.107 nan 8.270 nan 0.000 0.635 32 N N 3.890 122.555 118.700 -0.058 0.000 2.442 32 N HA 0.058 4.793 4.740 -0.007 0.000 0.265 32 N C -1.801 173.692 175.510 -0.027 0.000 1.138 32 N CA -1.250 51.779 53.050 -0.035 0.000 0.956 32 N CB 1.811 40.277 38.487 -0.035 0.000 1.067 32 N HN -0.119 nan 8.380 nan 0.000 0.474 33 P HA -0.004 nan 4.420 nan 0.000 0.225 33 P C 0.777 178.074 177.300 -0.004 0.000 1.156 33 P CA 0.645 63.739 63.100 -0.011 0.000 0.787 33 P CB 0.211 31.907 31.700 -0.006 0.000 0.802 34 A N 0.045 122.872 122.820 0.011 0.000 1.929 34 A HA -0.098 4.217 4.320 -0.007 0.000 0.216 34 A C 2.250 179.847 177.584 0.021 0.000 1.176 34 A CA 1.039 53.093 52.037 0.028 0.000 0.628 34 A CB -1.429 17.619 19.000 0.080 0.000 0.816 34 A HN 0.093 nan 8.150 nan 0.000 0.444 35 I N -0.497 120.076 120.570 0.005 0.000 2.226 35 I HA -0.258 3.908 4.170 -0.007 0.000 0.245 35 I C 2.510 178.619 176.117 -0.014 0.000 1.100 35 I CA 1.765 63.061 61.300 -0.007 0.000 1.374 35 I CB -0.268 37.709 38.000 -0.039 0.000 1.057 35 I HN 0.377 nan 8.210 nan 0.000 0.413 36 K N 0.694 121.080 120.400 -0.023 0.000 2.032 36 K HA -0.248 4.068 4.320 -0.007 0.000 0.209 36 K C 2.370 178.965 176.600 -0.009 0.000 1.048 36 K CA 2.016 58.290 56.287 -0.021 0.000 0.927 36 K CB -0.159 32.328 32.500 -0.022 0.000 0.712 36 K HN 0.128 nan 8.250 nan 0.000 0.441 37 S N 0.284 115.979 115.700 -0.008 0.000 2.382 37 S HA -0.094 4.372 4.470 -0.007 0.000 0.228 37 S C 1.903 176.522 174.600 0.033 0.000 1.027 37 S CA 1.163 59.355 58.200 -0.014 0.000 0.991 37 S CB -0.236 62.937 63.200 -0.046 0.000 0.823 37 S HN 0.354 nan 8.310 nan 0.000 0.469 38 I N 0.836 121.450 120.570 0.073 0.000 2.252 38 I HA -0.114 4.052 4.170 -0.007 0.000 0.245 38 I C 2.241 178.439 176.117 0.136 0.000 1.102 38 I CA 0.911 62.332 61.300 0.203 0.000 1.385 38 I CB -0.269 37.824 38.000 0.154 0.000 1.064 38 I HN 0.196 nan 8.210 nan 0.000 0.414 39 V N 0.254 120.187 119.914 0.032 0.000 2.358 39 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 39 V C 2.367 178.436 176.094 -0.041 0.000 1.047 39 V CA 1.669 63.953 62.300 -0.027 0.000 1.035 39 V CB -0.703 31.096 31.823 -0.041 0.000 0.658 39 V HN 0.458 nan 8.190 nan 0.000 0.452 40 Q N 0.146 119.927 119.800 -0.032 0.000 2.124 40 Q HA -0.130 4.205 4.340 -0.007 0.000 0.202 40 Q C 2.396 178.347 176.000 -0.081 0.000 0.977 40 Q CA 1.637 57.391 55.803 -0.082 0.000 0.850 40 Q CB -0.519 28.188 28.738 -0.052 0.000 0.901 40 Q HN 0.719 nan 8.270 nan 0.000 0.429 41 G N 1.356 110.193 108.800 0.062 0.000 2.418 41 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.217 41 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.217 41 G C 1.418 176.490 174.900 0.286 0.000 1.158 41 G CA 0.445 45.687 45.100 0.236 0.000 0.771 41 G HN 0.159 nan 8.290 nan 0.000 0.545 42 I N 1.068 121.690 120.570 0.086 0.000 2.208 42 I HA -0.124 4.041 4.170 -0.007 0.000 0.245 42 I C 2.604 178.662 176.117 -0.099 0.000 1.097 42 I CA 1.298 62.519 61.300 -0.131 0.000 1.363 42 I CB -0.830 37.022 38.000 -0.247 0.000 1.051 42 I HN 0.238 nan 8.210 nan 0.000 0.413 43 K N 0.537 120.835 120.400 -0.171 0.000 2.097 43 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 43 K C 1.894 178.287 176.600 -0.345 0.000 1.049 43 K CA 1.264 57.397 56.287 -0.258 0.000 0.933 43 K CB -0.116 32.168 32.500 -0.360 0.000 0.717 43 K HN 0.425 nan 8.250 nan 0.000 0.442 44 R N 0.081 120.361 120.500 -0.366 0.000 2.397 44 R HA 0.136 4.472 4.340 -0.007 0.000 0.241 44 R C -0.318 175.987 176.300 0.009 0.000 0.914 44 R CA 0.043 55.955 56.100 -0.313 0.000 1.071 44 R CB 0.432 30.499 30.300 -0.389 0.000 1.116 44 R HN -0.189 nan 8.270 nan 0.000 0.524 45 T N 1.418 116.001 114.554 0.049 0.000 2.829 45 T HA 0.477 4.822 4.350 -0.007 0.000 0.282 45 T C -0.813 173.936 174.700 0.082 0.000 0.990 45 T CA -0.368 61.734 62.100 0.003 0.000 1.028 45 T CB 2.195 71.002 68.868 -0.101 0.000 0.951 45 T HN -0.062 nan 8.240 nan 0.000 0.460 46 V N 1.918 121.829 119.914 -0.004 0.000 2.709 46 V HA 0.728 4.844 4.120 -0.007 0.000 0.308 46 V C -0.113 175.972 176.094 -0.015 0.000 1.062 46 V CA -1.258 61.089 62.300 0.079 0.000 0.901 46 V CB 1.894 33.758 31.823 0.067 0.000 1.003 46 V HN 1.068 nan 8.190 nan 0.000 0.425 47 A N 4.050 126.923 122.820 0.088 0.000 2.289 47 A HA 0.751 5.066 4.320 -0.007 0.000 0.298 47 A C -0.517 177.030 177.584 -0.062 0.000 1.208 47 A CA -0.351 51.698 52.037 0.021 0.000 0.845 47 A CB 0.741 19.826 19.000 0.141 0.000 1.125 47 A HN 0.737 nan 8.150 nan 0.000 0.517 48 V N 3.678 123.497 119.914 -0.159 0.000 2.384 48 V HA 0.219 4.335 4.120 -0.007 0.000 0.287 48 V C 0.054 176.033 176.094 -0.191 0.000 1.020 48 V CA -0.784 61.352 62.300 -0.273 0.000 0.850 48 V CB 1.446 32.894 31.823 -0.626 0.000 0.987 48 V HN 0.885 nan 8.190 nan 0.000 0.436 49 N N 4.691 123.311 118.700 -0.133 0.000 2.719 49 N HA 0.291 5.027 4.740 -0.007 0.000 0.243 49 N C 0.816 176.282 175.510 -0.074 0.000 1.104 49 N CA -0.083 52.921 53.050 -0.077 0.000 0.981 49 N CB 0.561 39.025 38.487 -0.039 0.000 1.290 49 N HN 0.665 nan 8.380 nan 0.000 0.513 50 L N 1.098 122.278 121.223 -0.071 0.000 2.046 50 L HA -0.109 4.226 4.340 -0.007 0.000 0.208 50 L C 2.174 179.045 176.870 0.001 0.000 1.077 50 L CA 1.090 55.914 54.840 -0.027 0.000 0.747 50 L CB -0.193 41.873 42.059 0.012 0.000 0.896 50 L HN 0.573 nan 8.230 nan 0.000 0.432 51 E N 0.389 120.588 120.200 -0.001 0.000 2.085 51 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 51 E C 2.157 178.756 176.600 -0.001 0.000 0.994 51 E CA 1.300 57.702 56.400 0.003 0.000 0.801 51 E CB -0.152 29.550 29.700 0.003 0.000 0.743 51 E HN 0.467 nan 8.360 nan 0.000 0.453 52 G N 1.097 109.893 108.800 -0.007 0.000 2.402 52 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.216 52 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.216 52 G C 1.582 176.481 174.900 -0.003 0.000 1.162 52 G CA 0.849 45.947 45.100 -0.004 0.000 0.777 52 G HN 0.255 nan 8.290 nan 0.000 0.539 53 I N 0.477 121.044 120.570 -0.005 0.000 2.179 53 I HA -0.165 4.001 4.170 -0.007 0.000 0.242 53 I C 2.633 178.753 176.117 0.004 0.000 1.088 53 I CA 1.578 62.881 61.300 0.004 0.000 1.357 53 I CB -0.218 37.790 38.000 0.014 0.000 1.051 53 I HN 0.281 nan 8.210 nan 0.000 0.409 54 E N 1.142 121.343 120.200 0.002 0.000 2.077 54 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 54 E C 1.922 178.510 176.600 -0.020 0.000 0.989 54 E CA 1.368 57.759 56.400 -0.014 0.000 0.800 54 E CB 0.082 29.777 29.700 -0.008 0.000 0.746 54 E HN 0.439 nan 8.360 nan 0.000 0.452 55 N N 0.525 119.219 118.700 -0.010 0.000 2.142 55 N HA -0.117 4.619 4.740 -0.007 0.000 0.186 55 N C 1.676 177.182 175.510 -0.007 0.000 1.023 55 N CA 1.282 54.327 53.050 -0.009 0.000 0.852 55 N CB -0.515 37.970 38.487 -0.004 0.000 0.998 55 N HN 0.239 nan 8.380 nan 0.000 0.424 56 A N 1.407 124.226 122.820 -0.002 0.000 1.883 56 A HA -0.089 4.227 4.320 -0.007 0.000 0.217 56 A C 2.399 179.982 177.584 -0.001 0.000 1.186 56 A CA 1.043 53.082 52.037 0.003 0.000 0.624 56 A CB -0.833 18.172 19.000 0.009 0.000 0.822 56 A HN 0.214 nan 8.150 nan 0.000 0.444 57 L N -0.067 121.152 121.223 -0.008 0.000 2.017 57 L HA -0.240 4.096 4.340 -0.007 0.000 0.208 57 L C 2.699 179.555 176.870 -0.024 0.000 1.073 57 L CA 2.045 56.875 54.840 -0.016 0.000 0.745 57 L CB -0.461 41.579 42.059 -0.031 0.000 0.894 57 L HN 0.627 nan 8.230 nan 0.000 0.432 58 K N -0.316 120.066 120.400 -0.030 0.000 2.211 58 K HA -0.114 4.202 4.320 -0.007 0.000 0.203 58 K C 1.569 178.157 176.600 -0.019 0.000 1.050 58 K CA 1.725 57.993 56.287 -0.031 0.000 0.945 58 K CB -0.404 32.074 32.500 -0.035 0.000 0.732 58 K HN 0.366 nan 8.250 nan 0.000 0.451 59 T N -3.349 111.198 114.554 -0.012 0.000 3.069 59 T HA 0.432 4.778 4.350 -0.007 0.000 0.252 59 T C 1.020 175.719 174.700 -0.002 0.000 1.053 59 T CA 0.071 62.167 62.100 -0.006 0.000 0.964 59 T CB 0.346 69.212 68.868 -0.002 0.000 1.005 59 T HN 0.369 nan 8.240 nan 0.000 0.532 60 A N 1.169 123.989 122.820 -0.001 0.000 2.798 60 A HA -0.210 4.106 4.320 -0.007 0.000 0.282 60 A C 0.420 178.009 177.584 0.008 0.000 1.464 60 A CA 1.131 53.171 52.037 0.004 0.000 0.844 60 A CB -2.487 16.516 19.000 0.005 0.000 1.006 60 A HN 0.664 nan 8.150 nan 0.000 0.577 61 K N 0.286 120.690 120.400 0.008 0.000 2.184 61 K HA 0.439 4.755 4.320 -0.007 0.000 0.259 61 K C 0.007 176.617 176.600 0.016 0.000 1.119 61 K CA 0.375 56.669 56.287 0.012 0.000 0.991 61 K CB 0.701 33.207 32.500 0.010 0.000 1.522 61 K HN 0.777 nan 8.250 nan 0.000 0.405 62 V N -2.136 117.790 119.914 0.020 0.000 3.040 62 V HA 0.862 4.978 4.120 -0.007 0.000 0.312 62 V C 0.680 176.793 176.094 0.031 0.000 1.115 62 V CA -0.381 61.935 62.300 0.027 0.000 0.998 62 V CB 1.545 33.385 31.823 0.028 0.000 1.042 62 V HN 0.743 nan 8.190 nan 0.000 0.433 63 G N 0.004 108.828 108.800 0.040 0.000 2.159 63 G HA2 0.419 4.375 3.960 -0.007 0.000 0.227 63 G HA3 0.419 4.375 3.960 -0.007 0.000 0.227 63 G C 1.231 176.156 174.900 0.042 0.000 0.986 63 G CA 0.238 45.365 45.100 0.044 0.000 0.651 63 G HN 3.074 nan 8.290 nan 0.000 0.523 64 G N -1.412 107.411 108.800 0.039 0.000 2.381 64 G HA2 0.429 4.385 3.960 -0.007 0.000 0.672 64 G HA3 0.429 4.385 3.960 -0.007 0.000 0.672 64 G C -2.819 172.097 174.900 0.028 0.000 1.324 64 G CA -0.084 45.037 45.100 0.035 0.000 0.975 64 G HN 0.698 nan 8.290 nan 0.000 0.593 65 P HA 0.377 nan 4.420 nan 0.000 0.261 65 P C 0.874 178.186 177.300 0.019 0.000 1.183 65 P CA 2.091 65.204 63.100 0.023 0.000 0.761 65 P CB 0.944 32.657 31.700 0.023 0.000 0.785 66 A N 1.440 124.271 122.820 0.018 0.000 3.153 66 A HA -0.247 4.069 4.320 -0.007 0.000 0.265 66 A C 0.726 178.318 177.584 0.014 0.000 1.212 66 A CA 1.020 53.065 52.037 0.015 0.000 1.018 66 A CB -2.439 16.569 19.000 0.013 0.000 1.130 66 A HN 0.567 nan 8.150 nan 0.000 0.873 67 C N -0.088 119.221 119.300 0.016 0.000 2.539 67 C HA 0.683 5.139 4.460 -0.007 0.000 0.392 67 C C 0.565 175.564 174.990 0.014 0.000 1.269 67 C CA 0.417 59.445 59.018 0.015 0.000 2.250 67 C CB 0.927 28.679 27.740 0.019 0.000 2.584 67 C HN 0.743 nan 8.230 nan 0.000 0.589 68 K N 1.979 122.387 120.400 0.012 0.000 2.557 68 K HA 0.598 4.914 4.320 -0.007 0.000 0.261 68 K C -1.900 174.706 176.600 0.010 0.000 0.932 68 K CA -0.492 55.802 56.287 0.011 0.000 0.829 68 K CB 1.043 33.547 32.500 0.008 0.000 1.358 68 K HN 0.698 nan 8.250 nan 0.000 0.430 69 I N 4.972 125.548 120.570 0.010 0.000 2.405 69 I HA 0.270 4.436 4.170 -0.007 0.000 0.280 69 I C -0.000 176.121 176.117 0.008 0.000 1.027 69 I CA -0.720 60.586 61.300 0.010 0.000 1.161 69 I CB 1.426 39.433 38.000 0.013 0.000 1.300 69 I HN 0.530 nan 8.210 nan 0.000 0.463 70 M N 4.492 124.096 119.600 0.006 0.000 2.251 70 M HA 0.150 4.626 4.480 -0.007 0.000 0.343 70 M C 1.386 177.688 176.300 0.004 0.000 1.245 70 M CA 1.128 56.430 55.300 0.004 0.000 1.061 70 M CB 0.303 32.905 32.600 0.003 0.000 1.723 70 M HN 0.957 nan 8.290 nan 0.000 0.449 71 G N 1.829 110.631 108.800 0.002 0.000 2.217 71 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.246 71 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.246 71 G C 0.849 175.752 174.900 0.005 0.000 0.990 71 G CA -0.335 44.767 45.100 0.002 0.000 0.627 71 G HN 0.621 nan 8.290 nan 0.000 0.522 72 R N 0.795 121.299 120.500 0.007 0.000 2.393 72 R HA 0.235 4.571 4.340 -0.007 0.000 0.244 72 R C 0.369 176.673 176.300 0.007 0.000 0.920 72 R CA 0.092 56.199 56.100 0.011 0.000 1.076 72 R CB 0.129 30.438 30.300 0.015 0.000 1.119 72 R HN 0.569 nan 8.270 nan 0.000 0.524 73 E N 0.977 121.177 120.200 0.000 0.000 2.442 73 E HA 0.072 4.418 4.350 -0.007 0.000 0.262 73 E C -0.402 176.190 176.600 -0.013 0.000 1.004 73 E CA 0.660 57.055 56.400 -0.007 0.000 0.928 73 E CB 0.463 30.157 29.700 -0.010 0.000 0.937 73 E HN 0.025 nan 8.360 nan 0.000 0.446 74 L N 2.489 123.696 121.223 -0.026 0.000 2.438 74 L HA 0.318 4.654 4.340 -0.007 0.000 0.270 74 L C -0.846 175.978 176.870 -0.077 0.000 0.972 74 L CA -0.913 53.901 54.840 -0.044 0.000 0.831 74 L CB 1.912 43.946 42.059 -0.042 0.000 1.273 74 L HN 0.420 nan 8.230 nan 0.000 0.405 75 D N 4.662 125.008 120.400 -0.091 0.000 2.467 75 D HA 0.472 5.108 4.640 -0.007 0.000 0.220 75 D C -1.027 175.153 176.300 -0.200 0.000 1.103 75 D CA 0.000 53.934 54.000 -0.110 0.000 0.886 75 D CB 0.542 41.299 40.800 -0.071 0.000 1.025 75 D HN 0.281 nan 8.370 nan 0.000 0.514 76 L N 2.354 123.399 121.223 -0.296 0.000 2.346 76 L HA 0.357 4.693 4.340 -0.007 0.000 0.276 76 L C 0.219 176.818 176.870 -0.450 0.000 1.006 76 L CA -1.025 53.441 54.840 -0.622 0.000 0.817 76 L CB 1.953 43.481 42.059 -0.885 0.000 1.272 76 L HN 0.142 nan 8.230 nan 0.000 0.421 77 D N 2.782 122.936 120.400 -0.410 0.000 2.713 77 D HA 0.191 4.826 4.640 -0.007 0.000 0.229 77 D C 1.007 177.414 176.300 0.180 0.000 1.136 77 D CA 0.155 54.136 54.000 -0.033 0.000 1.010 77 D CB 0.257 41.111 40.800 0.091 0.000 1.084 77 D HN 0.417 nan 8.370 nan 0.000 0.495 78 I N 0.376 121.004 120.570 0.096 0.000 2.163 78 I HA -0.237 3.929 4.170 -0.007 0.000 0.240 78 I C 2.288 178.516 176.117 0.184 0.000 1.081 78 I CA 0.487 61.938 61.300 0.251 0.000 1.353 78 I CB 0.072 38.162 38.000 0.150 0.000 1.054 78 I HN 0.145 nan 8.210 nan 0.000 0.407 79 V N 1.062 121.040 119.914 0.107 0.000 2.332 79 V HA -0.255 3.861 4.120 -0.007 0.000 0.248 79 V C 2.540 178.685 176.094 0.084 0.000 1.055 79 V CA 2.251 64.600 62.300 0.082 0.000 1.038 79 V CB -1.435 30.418 31.823 0.050 0.000 0.651 79 V HN 0.605 nan 8.190 nan 0.000 0.450 80 G N -0.097 108.758 108.800 0.091 0.000 2.470 80 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.220 80 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.220 80 G C 1.069 176.025 174.900 0.093 0.000 1.121 80 G CA 0.665 45.816 45.100 0.084 0.000 0.766 80 G HN 0.568 nan 8.290 nan 0.000 0.553 81 N N 0.466 119.246 118.700 0.134 0.000 2.328 81 N HA 0.258 4.994 4.740 -0.007 0.000 0.247 81 N C 1.838 177.390 175.510 0.070 0.000 1.165 81 N CA 0.438 53.539 53.050 0.086 0.000 0.873 81 N CB 0.938 39.466 38.487 0.068 0.000 1.125 81 N HN 0.242 nan 8.380 nan 0.000 0.513 82 A N 1.224 124.096 122.820 0.086 0.000 1.940 82 A HA -0.157 4.159 4.320 -0.007 0.000 0.219 82 A C 2.084 179.708 177.584 0.066 0.000 1.176 82 A CA 1.154 53.247 52.037 0.094 0.000 0.631 82 A CB -0.076 18.979 19.000 0.090 0.000 0.814 82 A HN 0.173 nan 8.150 nan 0.000 0.446 83 E N -0.335 119.887 120.200 0.036 0.000 2.058 83 E HA -0.170 4.176 4.350 -0.007 0.000 0.194 83 E C 2.373 178.968 176.600 -0.009 0.000 0.997 83 E CA 1.445 57.855 56.400 0.016 0.000 0.801 83 E CB -0.507 29.197 29.700 0.006 0.000 0.746 83 E HN 0.591 nan 8.360 nan 0.000 0.450 84 S N 0.467 116.151 115.700 -0.027 0.000 2.368 84 S HA -0.094 4.372 4.470 -0.007 0.000 0.224 84 S C 2.141 176.690 174.600 -0.084 0.000 1.029 84 S CA 0.651 58.813 58.200 -0.063 0.000 0.988 84 S CB -0.178 62.970 63.200 -0.087 0.000 0.838 84 S HN 0.155 nan 8.310 nan 0.000 0.462 85 I N 1.635 122.168 120.570 -0.062 0.000 2.226 85 I HA -0.166 3.999 4.170 -0.007 0.000 0.245 85 I C 2.825 178.860 176.117 -0.137 0.000 1.100 85 I CA 1.153 62.407 61.300 -0.076 0.000 1.374 85 I CB -0.538 37.487 38.000 0.041 0.000 1.057 85 I HN 0.393 nan 8.210 nan 0.000 0.413 86 A N 0.693 123.495 122.820 -0.031 0.000 1.902 86 A HA -0.175 4.141 4.320 -0.007 0.000 0.217 86 A C 2.529 180.038 177.584 -0.125 0.000 1.181 86 A CA 1.895 53.907 52.037 -0.041 0.000 0.623 86 A CB -0.812 18.257 19.000 0.115 0.000 0.818 86 A HN 0.441 nan 8.150 nan 0.000 0.443 87 A N -0.263 122.505 122.820 -0.087 0.000 1.930 87 A HA 0.204 4.520 4.320 -0.007 0.000 0.217 87 A C 2.475 179.985 177.584 -0.124 0.000 1.175 87 A CA 1.926 53.910 52.037 -0.088 0.000 0.627 87 A CB -0.910 18.053 19.000 -0.061 0.000 0.815 87 A HN 1.022 nan 8.150 nan 0.000 0.443 88 A N -0.120 122.609 122.820 -0.153 0.000 1.898 88 A HA 0.191 4.506 4.320 -0.007 0.000 0.216 88 A C 2.476 179.926 177.584 -0.224 0.000 1.181 88 A CA 1.947 53.883 52.037 -0.167 0.000 0.620 88 A CB -0.922 17.980 19.000 -0.162 0.000 0.819 88 A HN 1.004 nan 8.150 nan 0.000 0.442 89 A N -0.226 122.372 122.820 -0.370 0.000 1.930 89 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 89 A C 2.115 179.524 177.584 -0.292 0.000 1.175 89 A CA 1.910 53.643 52.037 -0.506 0.000 0.627 89 A CB -0.435 17.806 19.000 -1.264 0.000 0.815 89 A HN 0.549 nan 8.150 nan 0.000 0.443 90 K N -0.081 120.193 120.400 -0.209 0.000 2.097 90 K HA -0.184 4.132 4.320 -0.007 0.000 0.206 90 K C 1.855 178.405 176.600 -0.082 0.000 1.049 90 K CA 1.549 57.776 56.287 -0.100 0.000 0.933 90 K CB -0.177 32.285 32.500 -0.063 0.000 0.717 90 K HN 0.583 nan 8.250 nan 0.000 0.442 91 E N 0.156 120.299 120.200 -0.095 0.000 2.085 91 E HA -0.228 4.117 4.350 -0.007 0.000 0.194 91 E C 2.028 178.587 176.600 -0.069 0.000 0.994 91 E CA 1.645 58.001 56.400 -0.074 0.000 0.801 91 E CB -0.090 29.564 29.700 -0.077 0.000 0.743 91 E HN 0.466 nan 8.360 nan 0.000 0.453 92 M N -0.099 119.449 119.600 -0.088 0.000 2.236 92 M HA -0.045 4.430 4.480 -0.007 0.000 0.266 92 M C 2.275 178.543 176.300 -0.054 0.000 1.070 92 M CA 0.936 56.192 55.300 -0.073 0.000 1.137 92 M CB -0.024 32.523 32.600 -0.088 0.000 1.378 92 M HN 0.063 nan 8.290 nan 0.000 0.426 93 I N 0.257 120.796 120.570 -0.052 0.000 2.353 93 I HA -0.194 3.972 4.170 -0.007 0.000 0.248 93 I C 1.536 177.647 176.117 -0.010 0.000 1.119 93 I CA 0.476 61.765 61.300 -0.017 0.000 1.417 93 I CB -0.342 37.663 38.000 0.008 0.000 1.078 93 I HN 0.386 nan 8.210 nan 0.000 0.421 94 Q N 0.652 120.442 119.800 -0.017 0.000 2.454 94 Q HA 0.081 4.416 4.340 -0.007 0.000 0.247 94 Q C 0.719 176.709 176.000 -0.016 0.000 1.028 94 Q CA -0.141 55.656 55.803 -0.010 0.000 0.910 94 Q CB 1.316 30.045 28.738 -0.015 0.000 1.276 94 Q HN 0.009 nan 8.270 nan 0.000 0.489 95 V N 0.618 120.526 119.914 -0.010 0.000 2.492 95 V HA 0.031 4.146 4.120 -0.007 0.000 0.241 95 V C 0.895 176.980 176.094 -0.015 0.000 1.041 95 V CA 1.608 63.899 62.300 -0.015 0.000 1.057 95 V CB 0.335 32.151 31.823 -0.011 0.000 0.711 95 V HN 1.057 nan 8.190 nan 0.000 0.468 96 T N -2.122 112.425 114.554 -0.011 0.000 2.896 96 T HA 0.560 4.906 4.350 -0.007 0.000 0.297 96 T C -0.748 173.944 174.700 -0.013 0.000 1.108 96 T CA -0.616 61.476 62.100 -0.013 0.000 1.004 96 T CB 2.454 71.316 68.868 -0.010 0.000 1.159 96 T HN 0.093 nan 8.240 nan 0.000 0.499 97 E N 1.041 121.231 120.200 -0.016 0.000 2.442 97 E HA 0.141 4.487 4.350 -0.007 0.000 0.262 97 E C 0.033 176.625 176.600 -0.014 0.000 1.004 97 E CA 0.838 57.228 56.400 -0.017 0.000 0.928 97 E CB -0.075 29.615 29.700 -0.018 0.000 0.937 97 E HN 0.681 nan 8.360 nan 0.000 0.446 98 D N 1.366 121.757 120.400 -0.015 0.000 2.983 98 D HA -0.217 4.419 4.640 -0.007 0.000 0.225 98 D C -0.139 176.154 176.300 -0.011 0.000 1.174 98 D CA 1.366 55.358 54.000 -0.014 0.000 0.831 98 D CB -1.333 39.459 40.800 -0.014 0.000 1.104 98 D HN 0.629 nan 8.370 nan 0.000 0.421 99 D N 0.836 121.232 120.400 -0.008 0.000 2.348 99 D HA 0.107 4.743 4.640 -0.007 0.000 0.272 99 D C 1.061 177.359 176.300 -0.003 0.000 1.237 99 D CA -0.038 53.961 54.000 -0.002 0.000 1.042 99 D CB 0.237 41.039 40.800 0.004 0.000 1.117 99 D HN 0.018 nan 8.370 nan 0.000 0.548 100 D N -1.905 118.497 120.400 0.004 0.000 2.325 100 D HA -0.011 4.625 4.640 -0.007 0.000 0.234 100 D C -0.247 176.057 176.300 0.006 0.000 1.122 100 D CA -0.289 53.710 54.000 -0.001 0.000 0.850 100 D CB -1.081 39.719 40.800 -0.001 0.000 0.921 100 D HN 0.162 nan 8.370 nan 0.000 0.513 101 T N 1.603 116.164 114.554 0.012 0.000 2.888 101 T HA 0.148 4.494 4.350 -0.007 0.000 0.301 101 T C 0.071 174.771 174.700 0.001 0.000 1.001 101 T CA -0.174 61.936 62.100 0.018 0.000 1.147 101 T CB 0.448 69.325 68.868 0.015 0.000 0.931 101 T HN 0.132 nan 8.240 nan 0.000 0.541 102 N N 2.176 120.876 118.700 0.000 0.000 2.296 102 N HA 0.499 5.235 4.740 -0.007 0.000 0.294 102 N C -1.338 174.177 175.510 0.007 0.000 1.033 102 N CA -0.483 52.560 53.050 -0.013 0.000 0.839 102 N CB 2.323 40.785 38.487 -0.043 0.000 1.395 102 N HN 0.263 nan 8.380 nan 0.000 0.479 103 V N 1.360 121.284 119.914 0.016 0.000 2.447 103 V HA 0.338 4.454 4.120 -0.007 0.000 0.292 103 V C -0.262 175.853 176.094 0.034 0.000 1.021 103 V CA -0.677 61.654 62.300 0.052 0.000 0.850 103 V CB 1.841 33.714 31.823 0.083 0.000 1.005 103 V HN 0.640 nan 8.190 nan 0.000 0.426 104 E N 5.042 125.256 120.200 0.024 0.000 2.218 104 E HA 0.558 4.904 4.350 -0.007 0.000 0.263 104 E C -1.089 175.521 176.600 0.016 0.000 0.879 104 E CA -0.713 55.691 56.400 0.007 0.000 0.762 104 E CB 1.617 31.304 29.700 -0.022 0.000 1.166 104 E HN 0.630 nan 8.360 nan 0.000 0.415 105 L N 4.658 125.897 121.223 0.026 0.000 2.461 105 L HA 0.292 4.627 4.340 -0.007 0.000 0.272 105 L C -0.116 176.760 176.870 0.009 0.000 1.197 105 L CA 0.067 54.922 54.840 0.026 0.000 0.836 105 L CB 0.230 42.310 42.059 0.034 0.000 1.105 105 L HN 0.501 nan 8.230 nan 0.000 0.477 106 L N 1.025 122.251 121.223 0.006 0.000 2.393 106 L HA 0.544 4.880 4.340 -0.007 0.000 0.260 106 L C 0.641 177.515 176.870 0.007 0.000 1.002 106 L CA -0.711 54.130 54.840 0.002 0.000 0.818 106 L CB 1.889 43.946 42.059 -0.004 0.000 1.369 106 L HN 0.779 nan 8.230 nan 0.000 0.412 107 G N 0.706 109.511 108.800 0.007 0.000 2.272 107 G HA2 -0.044 3.911 3.960 -0.007 0.000 0.280 107 G HA3 -0.044 3.911 3.960 -0.007 0.000 0.280 107 G C 0.837 175.744 174.900 0.012 0.000 1.067 107 G CA 0.621 45.727 45.100 0.009 0.000 0.902 107 G HN 1.553 nan 8.290 nan 0.000 0.500 108 G N -1.272 107.536 108.800 0.013 0.000 2.283 108 G HA2 0.270 4.226 3.960 -0.007 0.000 0.280 108 G HA3 0.270 4.226 3.960 -0.007 0.000 0.280 108 G C 1.967 176.880 174.900 0.022 0.000 1.029 108 G CA 0.997 46.107 45.100 0.016 0.000 0.840 108 G HN 2.703 nan 8.290 nan 0.000 0.505 109 G N -1.392 107.423 108.800 0.024 0.000 2.175 109 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.244 109 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.244 109 G C 1.076 175.995 174.900 0.031 0.000 0.982 109 G CA 1.178 46.299 45.100 0.035 0.000 0.641 109 G HN 0.855 nan 8.290 nan 0.000 0.527 110 K N -0.773 119.638 120.400 0.019 0.000 2.167 110 K HA 0.145 4.461 4.320 -0.007 0.000 0.203 110 K C 1.349 177.947 176.600 -0.003 0.000 1.052 110 K CA 0.690 56.983 56.287 0.011 0.000 0.956 110 K CB 0.096 32.601 32.500 0.008 0.000 0.735 110 K HN 0.258 nan 8.250 nan 0.000 0.451 111 R N -0.911 119.584 120.500 -0.008 0.000 2.867 111 R HA 0.557 4.893 4.340 -0.007 0.000 0.268 111 R C -1.689 174.591 176.300 -0.033 0.000 1.014 111 R CA -0.614 55.468 56.100 -0.030 0.000 0.946 111 R CB 2.069 32.357 30.300 -0.020 0.000 1.208 111 R HN 0.061 nan 8.270 nan 0.000 0.477 112 A N 1.456 124.233 122.820 -0.071 0.000 2.449 112 A HA 0.616 4.932 4.320 -0.007 0.000 0.302 112 A C -1.594 175.947 177.584 -0.072 0.000 1.048 112 A CA -0.678 51.328 52.037 -0.051 0.000 0.708 112 A CB 1.272 20.258 19.000 -0.025 0.000 1.274 112 A HN 0.636 nan 8.150 nan 0.000 0.410 113 L N 2.759 123.952 121.223 -0.051 0.000 2.292 113 L HA 0.755 5.091 4.340 -0.007 0.000 0.284 113 L C -1.285 175.556 176.870 -0.048 0.000 1.065 113 L CA -0.432 54.355 54.840 -0.088 0.000 0.806 113 L CB 1.237 43.240 42.059 -0.093 0.000 1.175 113 L HN 0.452 nan 8.230 nan 0.000 0.431 114 V N 4.891 124.769 119.914 -0.060 0.000 2.577 114 V HA 0.405 4.521 4.120 -0.007 0.000 0.303 114 V C -0.723 175.363 176.094 -0.014 0.000 1.042 114 V CA -0.551 61.756 62.300 0.011 0.000 0.872 114 V CB 1.747 33.624 31.823 0.089 0.000 0.998 114 V HN 0.752 nan 8.190 nan 0.000 0.423 115 Q N 3.372 123.176 119.800 0.005 0.000 2.363 115 Q HA 0.502 4.838 4.340 -0.007 0.000 0.265 115 Q C -0.850 175.194 176.000 0.073 0.000 1.032 115 Q CA -0.567 55.243 55.803 0.012 0.000 0.746 115 Q CB 2.527 31.241 28.738 -0.039 0.000 1.237 115 Q HN 0.599 nan 8.270 nan 0.000 0.475 116 V N 4.607 124.612 119.914 0.152 0.000 2.811 116 V HA 0.131 4.246 4.120 -0.007 0.000 0.302 116 V C -1.758 174.495 176.094 0.264 0.000 1.063 116 V CA -1.159 61.276 62.300 0.226 0.000 1.088 116 V CB 0.385 32.419 31.823 0.353 0.000 0.982 116 V HN 0.617 nan 8.190 nan 0.000 0.485 117 P HA 0.099 nan 4.420 nan 0.000 0.268 117 P C 0.602 178.061 177.300 0.265 0.000 1.205 117 P CA 0.100 63.292 63.100 0.152 0.000 0.771 117 P CB 0.725 32.470 31.700 0.075 0.000 0.858 118 S N 2.518 118.347 115.700 0.214 0.000 2.400 118 S HA -0.184 4.282 4.470 -0.007 0.000 0.232 118 S C 2.000 176.749 174.600 0.249 0.000 1.025 118 S CA 1.721 60.079 58.200 0.264 0.000 0.993 118 S CB -0.738 62.532 63.200 0.116 0.000 0.808 118 S HN 0.669 nan 8.310 nan 0.000 0.478 119 A N 1.594 124.493 122.820 0.132 0.000 2.019 119 A HA -0.064 4.252 4.320 -0.007 0.000 0.219 119 A C 2.103 179.700 177.584 0.022 0.000 1.164 119 A CA 1.023 53.102 52.037 0.069 0.000 0.644 119 A CB -0.384 18.636 19.000 0.032 0.000 0.805 119 A HN 0.405 nan 8.150 nan 0.000 0.449 120 R N -1.590 118.889 120.500 -0.036 0.000 2.148 120 R HA -0.084 4.252 4.340 -0.007 0.000 0.227 120 R C 1.326 177.384 176.300 -0.402 0.000 1.103 120 R CA 1.461 57.407 56.100 -0.257 0.000 0.983 120 R CB -0.341 29.723 30.300 -0.393 0.000 0.874 120 R HN 0.624 nan 8.270 nan 0.000 0.451 121 F N 0.562 120.532 119.950 0.032 0.000 2.512 121 F HA -0.014 4.509 4.527 -0.007 0.000 0.296 121 F C 1.765 177.585 175.800 0.035 0.000 1.110 121 F CA 0.378 58.404 58.000 0.042 0.000 1.446 121 F CB -0.158 38.879 39.000 0.060 0.000 1.092 121 F HN -0.114 nan 8.300 nan 0.000 0.554 122 D N 0.478 120.960 120.400 0.137 0.000 2.116 122 D HA -0.148 4.487 4.640 -0.007 0.000 0.193 122 D C 1.995 178.323 176.300 0.047 0.000 0.998 122 D CA 1.913 55.964 54.000 0.083 0.000 0.836 122 D CB -0.371 40.464 40.800 0.058 0.000 0.951 122 D HN 0.284 nan 8.370 nan 0.000 0.449 123 V N -2.798 117.122 119.914 0.009 0.000 3.121 123 V HA 0.680 4.796 4.120 -0.007 0.000 0.344 123 V C 0.311 176.390 176.094 -0.026 0.000 1.390 123 V CA -0.410 61.885 62.300 -0.008 0.000 1.177 123 V CB -0.109 31.701 31.823 -0.022 0.000 1.163 123 V HN 0.075 nan 8.190 nan 0.000 0.484 124 A N 0.018 122.827 122.820 -0.017 0.000 2.337 124 A HA 0.932 5.248 4.320 -0.007 0.000 0.331 124 A C 1.278 178.879 177.584 0.029 0.000 1.137 124 A CA 0.005 52.028 52.037 -0.025 0.000 0.807 124 A CB 1.794 20.747 19.000 -0.078 0.000 1.250 124 A HN 0.722 nan 8.150 nan 0.000 0.468 125 A N 0.550 123.380 122.820 0.018 0.000 1.968 125 A HA 0.276 4.591 4.320 -0.007 0.000 0.217 125 A C 0.989 178.613 177.584 0.067 0.000 1.169 125 A CA 2.065 54.123 52.037 0.035 0.000 0.638 125 A CB -0.348 18.659 19.000 0.011 0.000 0.812 125 A HN 0.982 nan 8.150 nan 0.000 0.446 126 E N -3.164 117.074 120.200 0.064 0.000 2.623 126 E HA 0.452 4.798 4.350 -0.007 0.000 0.146 126 E C 0.242 176.972 176.600 0.217 0.000 0.887 126 E CA 0.001 56.457 56.400 0.092 0.000 0.843 126 E CB -0.167 29.480 29.700 -0.089 0.000 2.109 126 E HN 0.337 nan 8.360 nan 0.000 0.407 127 Y N -2.045 118.379 120.300 0.207 0.000 2.471 127 Y HA 0.565 5.111 4.550 -0.007 0.000 0.249 127 Y C 1.272 177.366 175.900 0.322 0.000 1.116 127 Y CA -0.178 58.112 58.100 0.318 0.000 1.240 127 Y CB 0.294 38.840 38.460 0.145 0.000 1.251 127 Y HN 0.204 nan 8.280 nan 0.000 0.527 128 S N 1.114 116.738 115.700 -0.127 0.000 2.507 128 S HA -0.079 4.387 4.470 -0.007 0.000 0.235 128 S C 2.171 176.821 174.600 0.084 0.000 0.988 128 S CA 0.961 59.158 58.200 -0.004 0.000 0.944 128 S CB -0.302 62.822 63.200 -0.127 0.000 0.762 128 S HN 0.678 nan 8.310 nan 0.000 0.526 129 A N 1.549 124.406 122.820 0.061 0.000 2.024 129 A HA 0.066 4.382 4.320 -0.007 0.000 0.220 129 A C 2.280 179.926 177.584 0.104 0.000 1.164 129 A CA 1.519 53.532 52.037 -0.041 0.000 0.643 129 A CB -0.842 17.940 19.000 -0.364 0.000 0.806 129 A HN 0.524 nan 8.150 nan 0.000 0.451 130 A N 0.650 123.698 122.820 0.381 0.000 1.845 130 A HA -0.045 4.271 4.320 -0.007 0.000 0.215 130 A C 0.492 178.188 177.584 0.186 0.000 1.195 130 A CA 1.655 53.926 52.037 0.391 0.000 0.616 130 A CB -1.498 17.749 19.000 0.413 0.000 0.832 130 A HN 0.498 nan 8.150 nan 0.000 0.443 131 P HA -0.108 nan 4.420 nan 0.000 0.217 131 P C 1.585 178.829 177.300 -0.095 0.000 1.150 131 P CA 0.988 64.083 63.100 -0.008 0.000 0.832 131 P CB -0.183 31.504 31.700 -0.022 0.000 0.787 132 L N -0.856 120.324 121.223 -0.070 0.000 2.056 132 L HA -0.090 4.246 4.340 -0.007 0.000 0.207 132 L C 2.725 179.572 176.870 -0.038 0.000 1.078 132 L CA 1.123 55.906 54.840 -0.095 0.000 0.749 132 L CB -0.978 41.045 42.059 -0.060 0.000 0.901 132 L HN -0.177 nan 8.230 nan 0.000 0.433 133 V N -0.744 119.166 119.914 -0.008 0.000 2.453 133 V HA -0.219 3.897 4.120 -0.007 0.000 0.247 133 V C 2.536 178.659 176.094 0.048 0.000 1.048 133 V CA 2.083 64.385 62.300 0.004 0.000 1.049 133 V CB -0.524 31.293 31.823 -0.009 0.000 0.672 133 V HN 0.453 nan 8.190 nan 0.000 0.457 134 T N 0.587 115.192 114.554 0.084 0.000 2.708 134 T HA -0.171 4.174 4.350 -0.007 0.000 0.266 134 T C 2.096 176.917 174.700 0.200 0.000 1.037 134 T CA 1.715 63.917 62.100 0.170 0.000 1.146 134 T CB -0.430 68.521 68.868 0.137 0.000 0.865 134 T HN 0.559 nan 8.240 nan 0.000 0.435 135 A N 0.805 123.661 122.820 0.061 0.000 1.877 135 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 135 A C 2.539 180.172 177.584 0.082 0.000 1.186 135 A CA 2.359 54.420 52.037 0.039 0.000 0.620 135 A CB -1.330 17.613 19.000 -0.095 0.000 0.822 135 A HN 0.473 nan 8.150 nan 0.000 0.443 136 T N -0.851 113.729 114.554 0.043 0.000 2.904 136 T HA 0.079 4.425 4.350 -0.007 0.000 0.267 136 T C 1.949 176.667 174.700 0.030 0.000 1.059 136 T CA 1.719 63.838 62.100 0.033 0.000 1.137 136 T CB -0.429 68.446 68.868 0.010 0.000 0.879 136 T HN 0.524 nan 8.240 nan 0.000 0.467 137 A N -0.024 122.814 122.820 0.029 0.000 1.930 137 A HA 0.096 4.412 4.320 -0.007 0.000 0.217 137 A C 1.942 179.453 177.584 -0.122 0.000 1.175 137 A CA 1.230 53.230 52.037 -0.062 0.000 0.627 137 A CB -0.937 18.011 19.000 -0.088 0.000 0.815 137 A HN 0.582 nan 8.150 nan 0.000 0.443 138 F N -0.557 119.389 119.950 -0.007 0.000 2.259 138 F HA -0.080 4.443 4.527 -0.007 0.000 0.298 138 F C 2.379 178.188 175.800 0.014 0.000 1.088 138 F CA 1.204 59.207 58.000 0.004 0.000 1.358 138 F CB -0.215 38.788 39.000 0.005 0.000 1.040 138 F HN 0.022 nan 8.300 nan 0.000 0.505 139 V N -0.226 119.787 119.914 0.165 0.000 2.295 139 V HA -0.311 3.804 4.120 -0.007 0.000 0.246 139 V C 2.193 178.323 176.094 0.059 0.000 1.049 139 V CA 1.945 64.307 62.300 0.104 0.000 1.024 139 V CB -0.683 31.183 31.823 0.071 0.000 0.648 139 V HN 0.340 nan 8.190 nan 0.000 0.447 140 Q N -0.419 119.392 119.800 0.019 0.000 2.119 140 Q HA -0.131 4.205 4.340 -0.007 0.000 0.201 140 Q C 2.364 178.343 176.000 -0.034 0.000 0.972 140 Q CA 1.601 57.397 55.803 -0.012 0.000 0.847 140 Q CB -0.351 28.367 28.738 -0.034 0.000 0.903 140 Q HN 0.682 nan 8.270 nan 0.000 0.433 141 A N 0.705 123.482 122.820 -0.072 0.000 1.930 141 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 141 A C 1.986 179.544 177.584 -0.043 0.000 1.175 141 A CA 0.883 52.854 52.037 -0.109 0.000 0.627 141 A CB -0.428 18.429 19.000 -0.238 0.000 0.815 141 A HN 0.272 nan 8.150 nan 0.000 0.443 142 I N -0.459 120.146 120.570 0.058 0.000 2.252 142 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 142 I C 2.242 178.470 176.117 0.186 0.000 1.102 142 I CA 1.171 62.581 61.300 0.184 0.000 1.385 142 I CB -0.245 37.904 38.000 0.249 0.000 1.064 142 I HN 0.279 nan 8.210 nan 0.000 0.414 143 I N 0.912 121.547 120.570 0.108 0.000 2.286 143 I HA -0.290 3.876 4.170 -0.007 0.000 0.248 143 I C 2.059 178.204 176.117 0.047 0.000 1.115 143 I CA 1.264 62.620 61.300 0.093 0.000 1.392 143 I CB -0.415 37.612 38.000 0.046 0.000 1.065 143 I HN 0.313 nan 8.210 nan 0.000 0.418 144 N N 0.360 119.054 118.700 -0.011 0.000 2.216 144 N HA -0.180 4.556 4.740 -0.007 0.000 0.183 144 N C 1.769 177.206 175.510 -0.123 0.000 1.017 144 N CA 0.901 53.916 53.050 -0.057 0.000 0.861 144 N CB -0.270 38.175 38.487 -0.070 0.000 0.986 144 N HN 0.292 nan 8.380 nan 0.000 0.428 145 E N 0.120 120.188 120.200 -0.220 0.000 2.077 145 E HA -0.056 4.290 4.350 -0.007 0.000 0.193 145 E C 0.624 176.862 176.600 -0.602 0.000 0.989 145 E CA 1.288 57.382 56.400 -0.511 0.000 0.800 145 E CB -0.136 29.069 29.700 -0.825 0.000 0.746 145 E HN 0.346 nan 8.360 nan 0.000 0.452 146 F N -0.215 119.737 119.950 0.003 0.000 2.678 146 F HA 0.247 4.770 4.527 -0.007 0.000 0.305 146 F C 0.376 176.180 175.800 0.007 0.000 1.090 146 F CA 0.183 58.188 58.000 0.008 0.000 1.272 146 F CB 0.283 39.291 39.000 0.014 0.000 1.060 146 F HN -0.126 nan 8.300 nan 0.000 0.576 147 D N 1.240 121.698 120.400 0.097 0.000 2.708 147 D HA -0.177 4.459 4.640 -0.007 0.000 0.236 147 D C -0.300 176.057 176.300 0.096 0.000 1.146 147 D CA 0.157 54.199 54.000 0.070 0.000 0.662 147 D CB -1.024 39.807 40.800 0.051 0.000 1.059 147 D HN -0.026 nan 8.370 nan 0.000 0.428 148 V N 0.873 120.861 119.914 0.123 0.000 2.694 148 V HA 0.113 4.229 4.120 -0.007 0.000 0.306 148 V C 1.425 177.551 176.094 0.053 0.000 1.054 148 V CA 0.446 62.805 62.300 0.098 0.000 1.161 148 V CB 1.131 33.016 31.823 0.104 0.000 0.916 148 V HN 0.514 nan 8.190 nan 0.000 0.490 149 S N 5.029 120.766 115.700 0.061 0.000 2.614 149 S HA 0.244 4.710 4.470 -0.007 0.000 0.265 149 S C 1.152 175.706 174.600 -0.076 0.000 1.303 149 S CA -0.164 58.054 58.200 0.030 0.000 1.000 149 S CB 0.746 64.038 63.200 0.154 0.000 0.935 149 S HN 0.777 nan 8.310 nan 0.000 0.551 150 M N 0.884 120.335 119.600 -0.248 0.000 2.192 150 M HA -0.172 4.304 4.480 -0.007 0.000 0.259 150 M C 0.866 176.929 176.300 -0.394 0.000 1.071 150 M CA 1.826 56.896 55.300 -0.384 0.000 1.082 150 M CB -0.409 31.826 32.600 -0.607 0.000 1.373 150 M HN 0.883 nan 8.290 nan 0.000 0.408 151 Y N -0.315 119.993 120.300 0.014 0.000 2.457 151 Y HA -0.092 4.453 4.550 -0.007 0.000 0.292 151 Y C 1.767 177.675 175.900 0.012 0.000 1.125 151 Y CA 0.812 58.919 58.100 0.011 0.000 1.254 151 Y CB -0.241 38.224 38.460 0.009 0.000 1.012 151 Y HN 0.308 nan 8.280 nan 0.000 0.555 152 D N -1.282 119.187 120.400 0.116 0.000 2.417 152 D HA 0.186 4.821 4.640 -0.007 0.000 0.207 152 D C 2.031 178.359 176.300 0.046 0.000 1.075 152 D CA 0.662 54.712 54.000 0.083 0.000 0.851 152 D CB -0.012 40.837 40.800 0.082 0.000 0.976 152 D HN 0.224 nan 8.370 nan 0.000 0.505 153 A N 1.756 124.590 122.820 0.023 0.000 1.969 153 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 153 A C 1.853 179.452 177.584 0.025 0.000 1.169 153 A CA 1.621 53.671 52.037 0.021 0.000 0.635 153 A CB -0.912 18.088 19.000 0.001 0.000 0.810 153 A HN 0.397 nan 8.150 nan 0.000 0.445 154 N N -0.731 117.981 118.700 0.021 0.000 2.348 154 N HA -0.182 4.554 4.740 -0.007 0.000 0.185 154 N C 1.402 176.931 175.510 0.031 0.000 1.019 154 N CA 1.738 54.803 53.050 0.025 0.000 0.880 154 N CB -0.366 38.135 38.487 0.023 0.000 0.965 154 N HN 0.314 nan 8.380 nan 0.000 0.437 155 M N 0.249 119.869 119.600 0.033 0.000 2.254 155 M HA 0.025 4.501 4.480 -0.007 0.000 0.265 155 M C 1.831 178.150 176.300 0.032 0.000 1.066 155 M CA 0.615 55.933 55.300 0.031 0.000 1.123 155 M CB -0.649 31.967 32.600 0.026 0.000 1.388 155 M HN 0.134 nan 8.290 nan 0.000 0.425 156 V N 0.655 120.592 119.914 0.038 0.000 2.295 156 V HA -0.271 3.844 4.120 -0.007 0.000 0.246 156 V C 2.512 178.636 176.094 0.049 0.000 1.049 156 V CA 1.910 64.239 62.300 0.047 0.000 1.024 156 V CB -0.923 30.938 31.823 0.063 0.000 0.648 156 V HN 0.350 nan 8.190 nan 0.000 0.447 157 K N 1.591 122.018 120.400 0.046 0.000 2.032 157 K HA -0.149 4.167 4.320 -0.007 0.000 0.209 157 K C 2.049 178.679 176.600 0.050 0.000 1.048 157 K CA 2.105 58.420 56.287 0.047 0.000 0.927 157 K CB -0.952 31.574 32.500 0.044 0.000 0.712 157 K HN 0.368 nan 8.250 nan 0.000 0.441 158 A N 0.382 123.230 122.820 0.047 0.000 1.933 158 A HA -0.027 4.289 4.320 -0.007 0.000 0.218 158 A C 2.359 179.970 177.584 0.045 0.000 1.175 158 A CA 2.109 54.176 52.037 0.050 0.000 0.628 158 A CB -0.989 18.036 19.000 0.041 0.000 0.814 158 A HN 0.467 nan 8.150 nan 0.000 0.444 159 A N -0.895 121.947 122.820 0.037 0.000 2.014 159 A HA 0.157 4.473 4.320 -0.007 0.000 0.218 159 A C 2.139 179.739 177.584 0.026 0.000 1.163 159 A CA 1.517 53.572 52.037 0.030 0.000 0.652 159 A CB -0.491 18.523 19.000 0.024 0.000 0.808 159 A HN 0.332 nan 8.150 nan 0.000 0.449 160 V N -1.342 118.589 119.914 0.029 0.000 2.379 160 V HA -0.042 4.074 4.120 -0.007 0.000 0.243 160 V C 2.020 178.111 176.094 -0.005 0.000 1.035 160 V CA 1.759 64.066 62.300 0.011 0.000 1.035 160 V CB -0.193 31.645 31.823 0.026 0.000 0.673 160 V HN 0.489 nan 8.190 nan 0.000 0.457 161 L N -0.732 120.499 121.223 0.013 0.000 2.858 161 L HA 0.596 4.932 4.340 -0.007 0.000 0.251 161 L C 0.930 177.869 176.870 0.114 0.000 1.149 161 L CA 1.130 55.970 54.840 -0.001 0.000 0.955 161 L CB 0.116 42.150 42.059 -0.043 0.000 1.289 161 L HN 0.436 nan 8.230 nan 0.000 0.542 162 G N 0.480 109.341 108.800 0.102 0.000 2.525 162 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.248 162 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.248 162 G C 0.741 175.722 174.900 0.135 0.000 1.238 162 G CA 0.267 45.438 45.100 0.120 0.000 0.926 162 G HN 0.249 nan 8.290 nan 0.000 0.574 163 R N -0.452 120.131 120.500 0.138 0.000 2.310 163 R HA 0.169 4.505 4.340 -0.007 0.000 0.202 163 R C 0.758 177.136 176.300 0.129 0.000 0.933 163 R CA -0.001 56.161 56.100 0.104 0.000 1.054 163 R CB -0.316 30.028 30.300 0.072 0.000 0.985 163 R HN 0.496 nan 8.270 nan 0.000 0.489 164 Y N 2.215 122.577 120.300 0.103 0.000 2.620 164 Y HA 0.065 4.611 4.550 -0.007 0.000 0.330 164 Y C -1.726 174.225 175.900 0.085 0.000 1.186 164 Y CA -1.562 56.610 58.100 0.120 0.000 1.467 164 Y CB 1.076 39.698 38.460 0.270 0.000 1.262 164 Y HN 0.037 nan 8.280 nan 0.000 0.550 165 P HA 0.026 nan 4.420 nan 0.000 0.280 165 P C 0.334 177.423 177.300 -0.351 0.000 1.431 165 P CA 0.139 62.648 63.100 -0.984 0.000 1.058 165 P CB 0.815 31.949 31.700 -0.944 0.000 1.521 166 Q N 2.245 121.942 119.800 -0.172 0.000 2.050 166 Q HA -0.072 4.264 4.340 -0.007 0.000 0.202 166 Q C 0.807 176.781 176.000 -0.044 0.000 0.980 166 Q CA 1.410 57.162 55.803 -0.085 0.000 0.840 166 Q CB -0.839 27.873 28.738 -0.043 0.000 0.898 166 Q HN 0.263 nan 8.270 nan 0.000 0.424 167 S N -1.134 114.564 115.700 -0.003 0.000 2.601 167 S HA 0.269 4.735 4.470 -0.007 0.000 0.271 167 S C 1.143 175.794 174.600 0.084 0.000 1.305 167 S CA -0.361 57.861 58.200 0.037 0.000 1.022 167 S CB 1.630 64.869 63.200 0.065 0.000 0.940 167 S HN 0.092 nan 8.310 nan 0.000 0.525 168 V N 1.385 121.337 119.914 0.062 0.000 2.427 168 V HA -0.062 4.054 4.120 -0.007 0.000 0.248 168 V C 1.365 177.506 176.094 0.078 0.000 1.051 168 V CA 1.550 63.906 62.300 0.092 0.000 1.048 168 V CB -0.983 30.851 31.823 0.018 0.000 0.666 168 V HN 0.840 nan 8.190 nan 0.000 0.456 169 E N -1.167 119.026 120.200 -0.011 0.000 2.322 169 E HA 0.222 4.567 4.350 -0.007 0.000 0.257 169 E C -1.037 175.535 176.600 -0.047 0.000 1.155 169 E CA -0.685 55.607 56.400 -0.179 0.000 0.936 169 E CB 0.360 29.990 29.700 -0.117 0.000 1.130 169 E HN 0.325 nan 8.360 nan 0.000 0.465 170 Y N 1.072 121.394 120.300 0.036 0.000 2.667 170 Y HA 0.160 4.706 4.550 -0.007 0.000 0.340 170 Y C 0.215 176.150 175.900 0.057 0.000 1.303 170 Y CA -0.273 57.856 58.100 0.048 0.000 1.769 170 Y CB -0.584 37.861 38.460 -0.025 0.000 1.804 170 Y HN 0.237 nan 8.280 nan 0.000 0.451 171 M N 2.152 121.858 119.600 0.178 0.000 2.220 171 M HA 0.421 4.897 4.480 -0.007 0.000 0.343 171 M C 1.024 177.384 176.300 0.100 0.000 1.470 171 M CA 0.878 56.241 55.300 0.106 0.000 1.161 171 M CB 0.047 32.694 32.600 0.078 0.000 1.737 171 M HN 0.836 nan 8.290 nan 0.000 0.464 172 G N 2.988 111.838 108.800 0.082 0.000 2.175 172 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.244 172 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.244 172 G C 0.131 175.074 174.900 0.071 0.000 0.982 172 G CA 0.020 45.160 45.100 0.067 0.000 0.641 172 G HN 1.132 nan 8.290 nan 0.000 0.527 173 A N -0.133 122.744 122.820 0.095 0.000 2.448 173 A HA 0.559 4.875 4.320 -0.007 0.000 0.239 173 A C 0.931 178.539 177.584 0.039 0.000 1.080 173 A CA 0.555 52.635 52.037 0.071 0.000 0.779 173 A CB 0.196 19.256 19.000 0.100 0.000 1.026 173 A HN 0.332 nan 8.150 nan 0.000 0.499 174 N N 0.297 119.003 118.700 0.010 0.000 2.389 174 N HA 0.244 4.980 4.740 -0.007 0.000 0.260 174 N C -0.515 174.971 175.510 -0.040 0.000 1.191 174 N CA 0.214 53.258 53.050 -0.010 0.000 0.885 174 N CB 0.079 38.558 38.487 -0.014 0.000 1.162 174 N HN 0.734 nan 8.380 nan 0.000 0.512 175 I N -2.961 117.591 120.570 -0.030 0.000 2.892 175 I HA 0.920 5.086 4.170 -0.007 0.000 0.306 175 I C -1.033 175.092 176.117 0.014 0.000 1.078 175 I CA -1.185 60.090 61.300 -0.040 0.000 1.032 175 I CB 2.358 40.313 38.000 -0.076 0.000 1.229 175 I HN -0.214 nan 8.210 nan 0.000 0.435 176 A N 2.332 125.174 122.820 0.036 0.000 2.539 176 A HA 0.901 5.217 4.320 -0.007 0.000 0.296 176 A C -0.542 177.103 177.584 0.101 0.000 1.073 176 A CA -0.348 51.719 52.037 0.051 0.000 0.700 176 A CB 1.799 20.799 19.000 0.000 0.000 1.296 176 A HN 0.958 nan 8.150 nan 0.000 0.405 177 T N -1.283 113.300 114.554 0.047 0.000 2.901 177 T HA 0.558 4.904 4.350 -0.007 0.000 0.293 177 T C 0.850 175.400 174.700 -0.250 0.000 1.084 177 T CA -0.637 61.490 62.100 0.044 0.000 1.008 177 T CB 1.310 70.257 68.868 0.132 0.000 1.170 177 T HN 0.429 nan 8.240 nan 0.000 0.509 178 M N 0.203 119.516 119.600 -0.478 0.000 2.288 178 M HA 0.209 4.685 4.480 -0.007 0.000 0.266 178 M C 0.415 176.601 176.300 -0.191 0.000 1.072 178 M CA 0.899 55.911 55.300 -0.480 0.000 1.132 178 M CB -0.247 31.948 32.600 -0.676 0.000 1.386 178 M HN 0.451 nan 8.290 nan 0.000 0.432 179 L N 0.392 121.513 121.223 -0.170 0.000 2.453 179 L HA 0.133 4.469 4.340 -0.007 0.000 0.261 179 L C 0.035 176.892 176.870 -0.022 0.000 1.179 179 L CA -0.222 54.519 54.840 -0.165 0.000 0.813 179 L CB 0.235 42.062 42.059 -0.386 0.000 1.110 179 L HN 0.022 nan 8.230 nan 0.000 0.466 180 D N -0.014 120.391 120.400 0.008 0.000 2.497 180 D HA 0.408 5.044 4.640 -0.007 0.000 0.243 180 D C -0.506 175.893 176.300 0.165 0.000 1.039 180 D CA -0.671 53.365 54.000 0.061 0.000 1.052 180 D CB 1.746 42.547 40.800 0.002 0.000 1.344 180 D HN 0.361 nan 8.370 nan 0.000 0.553 181 I N -1.115 119.485 120.570 0.050 0.000 2.892 181 I HA 0.215 4.381 4.170 -0.007 0.000 0.287 181 I C -1.519 174.643 176.117 0.075 0.000 1.205 181 I CA -1.087 60.217 61.300 0.007 0.000 1.409 181 I CB 0.404 38.278 38.000 -0.209 0.000 1.367 181 I HN 0.175 nan 8.210 nan 0.000 0.597 182 P HA -0.142 nan 4.420 nan 0.000 0.220 182 P C 1.145 178.457 177.300 0.020 0.000 1.148 182 P CA 1.320 64.451 63.100 0.051 0.000 0.803 182 P CB 0.082 31.732 31.700 -0.084 0.000 0.782 183 Q N 0.121 119.909 119.800 -0.020 0.000 2.291 183 Q HA -0.067 4.269 4.340 -0.007 0.000 0.205 183 Q C 1.784 177.765 176.000 -0.032 0.000 0.970 183 Q CA 1.259 57.046 55.803 -0.026 0.000 0.876 183 Q CB -0.530 28.187 28.738 -0.035 0.000 0.935 183 Q HN 0.328 nan 8.270 nan 0.000 0.455 184 K N -0.394 119.989 120.400 -0.029 0.000 2.444 184 K HA 0.066 4.382 4.320 -0.007 0.000 0.193 184 K C -0.523 176.048 176.600 -0.049 0.000 1.024 184 K CA -0.243 56.014 56.287 -0.049 0.000 1.077 184 K CB 0.286 32.752 32.500 -0.056 0.000 0.833 184 K HN 0.052 nan 8.250 nan 0.000 0.517 185 L N 1.910 123.124 121.223 -0.016 0.000 2.490 185 L HA -0.062 4.274 4.340 -0.007 0.000 0.274 185 L C 1.516 178.301 176.870 -0.142 0.000 1.201 185 L CA 0.828 55.657 54.840 -0.020 0.000 0.869 185 L CB 0.419 42.507 42.059 0.049 0.000 1.123 185 L HN 0.086 nan 8.230 nan 0.000 0.484 186 E N 1.713 121.721 120.200 -0.319 0.000 2.285 186 E HA 0.097 4.443 4.350 -0.007 0.000 0.194 186 E C 0.657 176.956 176.600 -0.502 0.000 0.997 186 E CA 0.681 56.815 56.400 -0.444 0.000 0.845 186 E CB 0.498 29.808 29.700 -0.650 0.000 0.782 186 E HN 0.790 nan 8.360 nan 0.000 0.491 187 G N 0.875 109.335 108.800 -0.566 0.000 2.684 187 G HA2 0.423 4.379 3.960 -0.007 0.000 0.290 187 G HA3 0.423 4.379 3.960 -0.007 0.000 0.290 187 G C -3.045 171.879 174.900 0.039 0.000 1.425 187 G CA -1.167 43.798 45.100 -0.225 0.000 0.822 187 G HN -0.239 nan 8.290 nan 0.000 0.482 188 P HA 0.319 nan 4.420 nan 0.000 0.266 188 P C 0.971 178.384 177.300 0.189 0.000 1.195 188 P CA 1.777 64.948 63.100 0.118 0.000 0.768 188 P CB 1.077 32.824 31.700 0.078 0.000 0.838 189 G N 1.276 110.172 108.800 0.160 0.000 2.175 189 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.244 189 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.244 189 G C 0.504 175.450 174.900 0.075 0.000 0.982 189 G CA -0.239 44.927 45.100 0.109 0.000 0.641 189 G HN 0.485 nan 8.290 nan 0.000 0.527 190 Y N 0.722 121.022 120.300 0.000 0.000 2.461 190 Y HA 0.507 5.053 4.550 -0.007 0.000 0.277 190 Y C 2.585 178.465 175.900 -0.034 0.000 1.182 190 Y CA 1.069 59.155 58.100 -0.024 0.000 1.276 190 Y CB 0.169 38.611 38.460 -0.030 0.000 1.087 190 Y HN 0.403 nan 8.280 nan 0.000 0.519 191 A N -0.218 122.649 122.820 0.079 0.000 1.933 191 A HA -0.133 4.183 4.320 -0.007 0.000 0.218 191 A C 1.922 179.430 177.584 -0.128 0.000 1.175 191 A CA 1.285 53.318 52.037 -0.006 0.000 0.628 191 A CB -0.733 18.256 19.000 -0.019 0.000 0.814 191 A HN 0.477 nan 8.150 nan 0.000 0.444 192 L N -0.960 120.184 121.223 -0.131 0.000 2.610 192 L HA -0.019 4.317 4.340 -0.007 0.000 0.232 192 L C 2.348 179.137 176.870 -0.134 0.000 1.149 192 L CA 0.318 55.065 54.840 -0.156 0.000 0.872 192 L CB -0.261 41.717 42.059 -0.134 0.000 0.992 192 L HN 0.348 nan 8.230 nan 0.000 0.447 193 R N -0.678 119.755 120.500 -0.112 0.000 2.223 193 R HA 0.026 4.362 4.340 -0.007 0.000 0.198 193 R C 0.704 176.978 176.300 -0.043 0.000 0.984 193 R CA 0.097 56.142 56.100 -0.091 0.000 1.018 193 R CB -0.103 30.130 30.300 -0.113 0.000 0.945 193 R HN 0.113 nan 8.270 nan 0.000 0.479 194 N N 1.521 120.199 118.700 -0.037 0.000 3.298 194 N HA 0.181 4.917 4.740 -0.007 0.000 0.292 194 N C -1.277 174.187 175.510 -0.076 0.000 1.271 194 N CA 0.077 53.105 53.050 -0.037 0.000 1.184 194 N CB -0.050 38.429 38.487 -0.015 0.000 1.452 194 N HN 0.101 nan 8.380 nan 0.000 0.534 195 I N 1.636 122.151 120.570 -0.091 0.000 2.468 195 I HA 0.225 4.391 4.170 -0.007 0.000 0.284 195 I C 0.002 176.035 176.117 -0.139 0.000 1.038 195 I CA -0.855 60.382 61.300 -0.105 0.000 1.083 195 I CB 1.607 39.531 38.000 -0.126 0.000 1.223 195 I HN 0.071 nan 8.210 nan 0.000 0.443 196 M N 4.918 124.366 119.600 -0.254 0.000 2.249 196 M HA 0.060 4.536 4.480 -0.007 0.000 0.340 196 M C 0.921 177.080 176.300 -0.234 0.000 1.166 196 M CA 0.565 55.661 55.300 -0.340 0.000 1.115 196 M CB 1.187 33.389 32.600 -0.663 0.000 1.606 196 M HN 0.483 nan 8.290 nan 0.000 0.448 197 V N 3.467 123.294 119.914 -0.145 0.000 2.332 197 V HA -0.299 3.816 4.120 -0.007 0.000 0.248 197 V C 1.796 177.854 176.094 -0.060 0.000 1.055 197 V CA 2.003 64.258 62.300 -0.075 0.000 1.038 197 V CB -0.843 30.963 31.823 -0.028 0.000 0.651 197 V HN 0.859 nan 8.190 nan 0.000 0.450 198 N N -0.761 117.888 118.700 -0.085 0.000 2.289 198 N HA -0.152 4.584 4.740 -0.007 0.000 0.184 198 N C 1.689 177.229 175.510 0.050 0.000 1.016 198 N CA 1.140 54.181 53.050 -0.016 0.000 0.872 198 N CB -0.399 38.082 38.487 -0.010 0.000 0.973 198 N HN 0.564 nan 8.380 nan 0.000 0.433 199 H N -0.190 118.835 119.070 -0.074 0.000 2.389 199 H HA 0.076 4.628 4.556 -0.007 0.000 0.299 199 H C 2.154 177.412 175.328 -0.116 0.000 1.081 199 H CA 0.505 56.477 56.048 -0.126 0.000 1.345 199 H CB -0.491 29.145 29.762 -0.210 0.000 1.393 199 H HN -0.028 nan 8.280 nan 0.000 0.520 200 V N 0.231 120.158 119.914 0.020 0.000 2.358 200 V HA -0.177 3.939 4.120 -0.007 0.000 0.246 200 V C 2.622 178.728 176.094 0.019 0.000 1.047 200 V CA 1.267 63.561 62.300 -0.010 0.000 1.035 200 V CB -0.573 31.232 31.823 -0.031 0.000 0.658 200 V HN 0.198 nan 8.190 nan 0.000 0.452 201 V N 0.248 120.177 119.914 0.025 0.000 2.427 201 V HA -0.224 3.892 4.120 -0.007 0.000 0.248 201 V C 2.647 178.769 176.094 0.047 0.000 1.051 201 V CA 1.883 64.204 62.300 0.035 0.000 1.048 201 V CB -1.004 30.839 31.823 0.033 0.000 0.666 201 V HN 0.557 nan 8.190 nan 0.000 0.456 202 A N 0.022 122.875 122.820 0.056 0.000 1.898 202 A HA -0.049 4.267 4.320 -0.007 0.000 0.216 202 A C 2.392 180.018 177.584 0.071 0.000 1.181 202 A CA 1.861 53.935 52.037 0.061 0.000 0.620 202 A CB -0.692 18.346 19.000 0.064 0.000 0.819 202 A HN 0.551 nan 8.150 nan 0.000 0.442 203 A N -0.399 122.465 122.820 0.074 0.000 2.015 203 A HA -0.009 4.307 4.320 -0.007 0.000 0.219 203 A C 2.124 179.785 177.584 0.128 0.000 1.163 203 A CA 2.056 54.169 52.037 0.128 0.000 0.646 203 A CB -0.975 18.099 19.000 0.124 0.000 0.806 203 A HN 0.748 nan 8.150 nan 0.000 0.448 204 T N -3.047 111.563 114.554 0.094 0.000 3.163 204 T HA 0.433 4.779 4.350 -0.007 0.000 0.252 204 T C 0.536 175.278 174.700 0.071 0.000 1.056 204 T CA 0.211 62.363 62.100 0.087 0.000 0.947 204 T CB -0.604 68.306 68.868 0.071 0.000 1.016 204 T HN 0.553 nan 8.240 nan 0.000 0.554 205 L N 0.671 121.934 121.223 0.067 0.000 3.717 205 L HA -0.281 4.055 4.340 -0.007 0.000 0.414 205 L C 0.638 177.536 176.870 0.046 0.000 1.228 205 L CA 0.655 55.528 54.840 0.055 0.000 0.918 205 L CB -1.961 40.131 42.059 0.054 0.000 1.865 205 L HN 0.510 nan 8.230 nan 0.000 0.922 206 K N -1.879 118.548 120.400 0.044 0.000 3.193 206 K HA -0.230 4.086 4.320 -0.007 0.000 0.294 206 K C 0.528 177.149 176.600 0.035 0.000 1.185 206 K CA 1.171 57.480 56.287 0.037 0.000 0.866 206 K CB -1.189 31.331 32.500 0.033 0.000 1.227 206 K HN 0.588 nan 8.250 nan 0.000 0.467 207 N N 1.733 120.457 118.700 0.040 0.000 2.416 207 N HA 0.028 4.764 4.740 -0.007 0.000 0.265 207 N C 0.665 176.196 175.510 0.036 0.000 1.195 207 N CA 0.765 53.838 53.050 0.039 0.000 0.943 207 N CB 0.946 39.461 38.487 0.046 0.000 1.115 207 N HN 0.073 nan 8.380 nan 0.000 0.481 208 T N 4.436 119.008 114.554 0.030 0.000 2.652 208 T HA -0.128 4.218 4.350 -0.007 0.000 0.267 208 T C 1.938 176.653 174.700 0.025 0.000 1.039 208 T CA 1.145 63.258 62.100 0.022 0.000 1.153 208 T CB -0.036 68.840 68.868 0.013 0.000 0.863 208 T HN 0.481 nan 8.240 nan 0.000 0.428 209 L N 0.710 121.955 121.223 0.037 0.000 2.093 209 L HA -0.097 4.239 4.340 -0.007 0.000 0.208 209 L C 3.018 179.910 176.870 0.036 0.000 1.085 209 L CA 0.972 55.837 54.840 0.042 0.000 0.755 209 L CB -0.431 41.670 42.059 0.070 0.000 0.904 209 L HN 0.214 nan 8.230 nan 0.000 0.435 210 Q N -0.432 119.393 119.800 0.042 0.000 2.123 210 Q HA -0.100 4.236 4.340 -0.007 0.000 0.199 210 Q C 2.419 178.444 176.000 0.040 0.000 0.966 210 Q CA 1.490 57.321 55.803 0.046 0.000 0.845 210 Q CB -0.284 28.490 28.738 0.059 0.000 0.907 210 Q HN 0.524 nan 8.270 nan 0.000 0.439 211 A N 1.386 124.226 122.820 0.033 0.000 1.877 211 A HA -0.075 4.241 4.320 -0.007 0.000 0.216 211 A C 2.375 179.963 177.584 0.007 0.000 1.186 211 A CA 1.891 53.942 52.037 0.022 0.000 0.620 211 A CB -0.724 18.289 19.000 0.022 0.000 0.822 211 A HN 0.355 nan 8.150 nan 0.000 0.443 212 A N -0.115 122.708 122.820 0.004 0.000 1.908 212 A HA 0.117 4.433 4.320 -0.007 0.000 0.218 212 A C 2.511 180.087 177.584 -0.013 0.000 1.181 212 A CA 2.261 54.293 52.037 -0.010 0.000 0.627 212 A CB -1.044 17.951 19.000 -0.009 0.000 0.818 212 A HN 1.081 nan 8.150 nan 0.000 0.445 213 A N -0.626 122.195 122.820 0.002 0.000 1.902 213 A HA -0.031 4.285 4.320 -0.007 0.000 0.217 213 A C 2.138 179.723 177.584 0.001 0.000 1.181 213 A CA 1.758 53.796 52.037 0.002 0.000 0.623 213 A CB -0.620 18.390 19.000 0.018 0.000 0.818 213 A HN 0.676 nan 8.150 nan 0.000 0.443 214 L N -0.226 121.004 121.223 0.011 0.000 2.046 214 L HA -0.089 4.247 4.340 -0.007 0.000 0.208 214 L C 2.613 179.466 176.870 -0.029 0.000 1.077 214 L CA 2.567 57.410 54.840 0.006 0.000 0.747 214 L CB -0.823 41.247 42.059 0.019 0.000 0.896 214 L HN 0.353 nan 8.230 nan 0.000 0.432 215 S N -1.661 114.017 115.700 -0.036 0.000 2.368 215 S HA -0.201 4.265 4.470 -0.007 0.000 0.225 215 S C 1.906 176.463 174.600 -0.071 0.000 1.030 215 S CA 1.914 60.079 58.200 -0.058 0.000 0.999 215 S CB -0.445 62.722 63.200 -0.055 0.000 0.844 215 S HN 0.659 nan 8.310 nan 0.000 0.459 216 T N 2.302 116.816 114.554 -0.065 0.000 2.788 216 T HA 0.036 4.382 4.350 -0.007 0.000 0.268 216 T C 1.707 176.366 174.700 -0.069 0.000 1.044 216 T CA 1.433 63.483 62.100 -0.084 0.000 1.139 216 T CB -0.362 68.460 68.868 -0.075 0.000 0.867 216 T HN 0.394 nan 8.240 nan 0.000 0.454 217 I N 0.709 121.252 120.570 -0.045 0.000 2.163 217 I HA -0.166 3.999 4.170 -0.007 0.000 0.243 217 I C 2.252 178.341 176.117 -0.048 0.000 1.085 217 I CA 1.329 62.608 61.300 -0.034 0.000 1.347 217 I CB -0.373 37.618 38.000 -0.016 0.000 1.044 217 I HN 0.196 nan 8.210 nan 0.000 0.408 218 L N -0.105 121.080 121.223 -0.064 0.000 2.056 218 L HA -0.177 4.159 4.340 -0.007 0.000 0.207 218 L C 2.684 179.499 176.870 -0.092 0.000 1.078 218 L CA 1.174 55.964 54.840 -0.084 0.000 0.749 218 L CB -0.655 41.342 42.059 -0.104 0.000 0.901 218 L HN 0.229 nan 8.230 nan 0.000 0.433 219 E N 0.018 120.157 120.200 -0.102 0.000 2.051 219 E HA -0.217 4.129 4.350 -0.007 0.000 0.192 219 E C 2.241 178.775 176.600 -0.110 0.000 0.991 219 E CA 1.139 57.464 56.400 -0.126 0.000 0.799 219 E CB -0.154 29.459 29.700 -0.144 0.000 0.748 219 E HN 0.493 nan 8.360 nan 0.000 0.449 220 Q N -0.110 119.647 119.800 -0.072 0.000 2.245 220 Q HA -0.014 4.321 4.340 -0.007 0.000 0.201 220 Q C 2.147 178.224 176.000 0.129 0.000 0.955 220 Q CA 0.809 56.617 55.803 0.009 0.000 0.870 220 Q CB -0.334 28.429 28.738 0.042 0.000 0.945 220 Q HN 0.252 nan 8.270 nan 0.000 0.461 221 T N 1.491 116.085 114.554 0.067 0.000 2.708 221 T HA -0.137 4.209 4.350 -0.007 0.000 0.266 221 T C 1.889 176.633 174.700 0.074 0.000 1.037 221 T CA 1.507 63.652 62.100 0.075 0.000 1.146 221 T CB -0.208 68.648 68.868 -0.019 0.000 0.865 221 T HN 0.410 nan 8.240 nan 0.000 0.435 222 A N 1.868 124.667 122.820 -0.036 0.000 1.978 222 A HA -0.093 4.222 4.320 -0.007 0.000 0.220 222 A C 2.258 179.763 177.584 -0.131 0.000 1.170 222 A CA 1.368 53.344 52.037 -0.102 0.000 0.636 222 A CB -0.578 18.303 19.000 -0.199 0.000 0.810 222 A HN 0.325 nan 8.150 nan 0.000 0.448 223 M N -1.471 118.033 119.600 -0.160 0.000 2.279 223 M HA -0.058 4.418 4.480 -0.007 0.000 0.264 223 M C 1.843 177.923 176.300 -0.366 0.000 1.062 223 M CA 1.043 56.145 55.300 -0.330 0.000 1.099 223 M CB -1.534 30.723 32.600 -0.572 0.000 1.394 223 M HN 0.455 nan 8.290 nan 0.000 0.426 224 F N 0.887 120.735 119.950 -0.170 0.000 2.102 224 F HA -0.185 4.338 4.527 -0.006 0.000 0.298 224 F C 2.605 178.365 175.800 -0.066 0.000 1.105 224 F CA 1.750 59.695 58.000 -0.092 0.000 1.239 224 F CB -0.685 38.286 39.000 -0.048 0.000 0.991 224 F HN 0.265 nan 8.300 nan 0.000 0.474 225 E N -0.043 120.217 120.200 0.099 0.000 2.204 225 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 225 E C 1.968 178.575 176.600 0.011 0.000 0.990 225 E CA 0.967 57.398 56.400 0.053 0.000 0.821 225 E CB -0.139 29.580 29.700 0.033 0.000 0.750 225 E HN 0.382 nan 8.360 nan 0.000 0.477 226 M N -1.154 118.416 119.600 -0.050 0.000 2.618 226 M HA 0.112 4.587 4.480 -0.007 0.000 0.240 226 M C 1.279 177.554 176.300 -0.042 0.000 1.123 226 M CA 0.786 56.057 55.300 -0.048 0.000 1.060 226 M CB 0.839 33.360 32.600 -0.132 0.000 1.535 226 M HN 0.333 nan 8.290 nan 0.000 0.507 227 G N 0.277 109.040 108.800 -0.062 0.000 2.179 227 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.260 227 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.260 227 G C 0.457 175.298 174.900 -0.098 0.000 0.977 227 G CA 0.543 45.612 45.100 -0.052 0.000 0.641 227 G HN 0.396 nan 8.290 nan 0.000 0.533 228 D N 0.400 120.688 120.400 -0.188 0.000 2.224 228 D HA 0.237 4.873 4.640 -0.007 0.000 0.205 228 D C 2.221 178.339 176.300 -0.303 0.000 0.965 228 D CA 1.340 55.219 54.000 -0.201 0.000 0.852 228 D CB -0.225 40.407 40.800 -0.281 0.000 0.947 228 D HN 0.780 nan 8.370 nan 0.000 0.494 229 A N 0.638 123.100 122.820 -0.596 0.000 2.929 229 A HA 0.375 4.691 4.320 -0.007 0.000 0.279 229 A C -0.020 177.335 177.584 -0.381 0.000 1.418 229 A CA -0.235 51.397 52.037 -0.675 0.000 1.035 229 A CB -0.050 17.961 19.000 -1.649 0.000 1.047 229 A HN -0.055 nan 8.150 nan 0.000 0.609 230 V N -0.454 119.399 119.914 -0.102 0.000 2.555 230 V HA 0.733 4.849 4.120 -0.007 0.000 0.302 230 V C 1.089 177.235 176.094 0.086 0.000 1.038 230 V CA 0.411 62.724 62.300 0.021 0.000 0.887 230 V CB 0.876 32.714 31.823 0.025 0.000 0.991 230 V HN 1.207 nan 8.190 nan 0.000 0.434 231 G N 4.277 113.143 108.800 0.110 0.000 2.536 231 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.280 231 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.280 231 G C 1.152 176.099 174.900 0.079 0.000 1.152 231 G CA 0.368 45.523 45.100 0.092 0.000 0.970 231 G HN 1.631 nan 8.290 nan 0.000 0.549 232 A N -1.169 121.639 122.820 -0.021 0.000 2.024 232 A HA 0.309 4.625 4.320 -0.007 0.000 0.220 232 A C 1.911 179.335 177.584 -0.265 0.000 1.164 232 A CA 2.547 54.471 52.037 -0.189 0.000 0.643 232 A CB -0.355 18.415 19.000 -0.383 0.000 0.806 232 A HN 0.939 nan 8.150 nan 0.000 0.451 233 F N -1.091 118.925 119.950 0.110 0.000 2.661 233 F HA 0.229 4.751 4.527 -0.008 0.000 0.306 233 F C 1.699 177.592 175.800 0.156 0.000 1.094 233 F CA -0.041 58.041 58.000 0.137 0.000 1.254 233 F CB 0.091 39.215 39.000 0.207 0.000 1.040 233 F HN 0.351 nan 8.300 nan 0.000 0.562 234 E N 1.179 121.504 120.200 0.208 0.000 2.051 234 E HA -0.246 4.100 4.350 -0.007 0.000 0.192 234 E C 2.455 179.112 176.600 0.096 0.000 0.991 234 E CA 1.292 57.800 56.400 0.179 0.000 0.799 234 E CB 0.043 29.933 29.700 0.317 0.000 0.748 234 E HN 0.355 nan 8.360 nan 0.000 0.449 235 R N -0.101 120.265 120.500 -0.224 0.000 2.096 235 R HA -0.137 4.199 4.340 -0.007 0.000 0.235 235 R C 2.482 178.708 176.300 -0.123 0.000 1.127 235 R CA 1.509 57.285 56.100 -0.540 0.000 0.968 235 R CB -0.138 29.570 30.300 -0.987 0.000 0.861 235 R HN 0.279 nan 8.270 nan 0.000 0.440 236 M N -0.143 119.459 119.600 0.005 0.000 2.073 236 M HA -0.259 4.217 4.480 -0.007 0.000 0.258 236 M C 2.164 178.494 176.300 0.050 0.000 1.070 236 M CA 1.776 57.106 55.300 0.051 0.000 1.103 236 M CB -0.708 31.957 32.600 0.110 0.000 1.321 236 M HN 0.381 nan 8.290 nan 0.000 0.405 237 H N -0.150 119.006 119.070 0.143 0.000 2.321 237 H HA -0.083 4.469 4.556 -0.007 0.000 0.300 237 H C 2.205 177.601 175.328 0.114 0.000 1.087 237 H CA 1.486 57.591 56.048 0.095 0.000 1.319 237 H CB -0.434 29.301 29.762 -0.045 0.000 1.379 237 H HN 0.385 nan 8.280 nan 0.000 0.501 238 L N 0.412 121.788 121.223 0.255 0.000 2.046 238 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 238 L C 2.715 179.685 176.870 0.167 0.000 1.077 238 L CA 0.761 55.737 54.840 0.226 0.000 0.747 238 L CB -0.445 41.753 42.059 0.231 0.000 0.896 238 L HN 0.163 nan 8.230 nan 0.000 0.432 239 L N -0.581 120.738 121.223 0.159 0.000 2.083 239 L HA -0.156 4.179 4.340 -0.007 0.000 0.209 239 L C 2.641 179.680 176.870 0.282 0.000 1.083 239 L CA 1.356 56.344 54.840 0.247 0.000 0.752 239 L CB -1.078 41.104 42.059 0.204 0.000 0.899 239 L HN 0.323 nan 8.230 nan 0.000 0.433 240 G N 0.101 109.031 108.800 0.218 0.000 2.402 240 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.216 240 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.216 240 G C 1.555 176.472 174.900 0.029 0.000 1.162 240 G CA 0.726 45.941 45.100 0.191 0.000 0.777 240 G HN 0.223 nan 8.290 nan 0.000 0.539 241 L N 1.560 122.786 121.223 0.004 0.000 1.990 241 L HA 0.001 4.337 4.340 -0.007 0.000 0.213 241 L C 2.993 179.864 176.870 0.001 0.000 1.072 241 L CA 2.576 57.412 54.840 -0.007 0.000 0.755 241 L CB -0.864 41.219 42.059 0.039 0.000 0.889 241 L HN 0.235 nan 8.230 nan 0.000 0.432 242 A N -1.856 120.976 122.820 0.020 0.000 1.873 242 A HA -0.189 4.127 4.320 -0.007 0.000 0.215 242 A C 2.113 179.594 177.584 -0.172 0.000 1.186 242 A CA 1.831 53.816 52.037 -0.088 0.000 0.616 242 A CB -1.002 17.924 19.000 -0.123 0.000 0.823 242 A HN 0.578 nan 8.150 nan 0.000 0.442 243 Y N -0.959 119.348 120.300 0.011 0.000 2.365 243 Y HA -0.005 4.541 4.550 -0.006 0.000 0.293 243 Y C 2.610 178.486 175.900 -0.040 0.000 1.119 243 Y CA 1.509 59.596 58.100 -0.023 0.000 1.203 243 Y CB -0.023 38.419 38.460 -0.029 0.000 1.026 243 Y HN 0.426 nan 8.280 nan 0.000 0.549 244 Q N -0.919 118.941 119.800 0.101 0.000 2.250 244 Q HA 0.027 4.362 4.340 -0.007 0.000 0.200 244 Q C 2.034 178.027 176.000 -0.011 0.000 0.941 244 Q CA 1.092 56.913 55.803 0.031 0.000 0.872 244 Q CB 0.004 28.763 28.738 0.035 0.000 0.965 244 Q HN 0.483 nan 8.270 nan 0.000 0.480 245 G N -0.411 108.375 108.800 -0.023 0.000 2.743 245 G HA2 0.103 4.059 3.960 -0.007 0.000 0.206 245 G HA3 0.103 4.059 3.960 -0.007 0.000 0.206 245 G C 0.959 175.845 174.900 -0.023 0.000 1.115 245 G CA -0.142 44.939 45.100 -0.031 0.000 0.782 245 G HN 0.198 nan 8.290 nan 0.000 0.524 246 M N 0.658 120.237 119.600 -0.035 0.000 2.589 246 M HA 0.287 4.763 4.480 -0.007 0.000 0.344 246 M C 0.543 176.818 176.300 -0.043 0.000 1.168 246 M CA -0.377 54.902 55.300 -0.034 0.000 0.956 246 M CB 0.479 33.055 32.600 -0.040 0.000 1.370 246 M HN 0.109 nan 8.290 nan 0.000 0.518 247 N N 2.339 121.012 118.700 -0.044 0.000 2.727 247 N HA -0.159 4.577 4.740 -0.007 0.000 0.249 247 N C -0.350 175.102 175.510 -0.096 0.000 1.048 247 N CA 0.720 53.744 53.050 -0.044 0.000 0.714 247 N CB -0.509 37.980 38.487 0.005 0.000 0.959 247 N HN 0.591 nan 8.380 nan 0.000 0.544 248 A N 0.659 123.351 122.820 -0.213 0.000 2.531 248 A HA 0.297 4.613 4.320 -0.007 0.000 0.236 248 A C 1.080 178.517 177.584 -0.245 0.000 1.062 248 A CA 0.734 52.567 52.037 -0.340 0.000 0.760 248 A CB 0.138 18.626 19.000 -0.854 0.000 0.995 248 A HN 0.587 nan 8.150 nan 0.000 0.501 249 D N 0.091 120.463 120.400 -0.046 0.000 3.070 249 D HA -0.216 4.420 4.640 -0.007 0.000 0.220 249 D C 0.524 176.665 176.300 -0.265 0.000 1.176 249 D CA 1.865 55.880 54.000 0.025 0.000 0.924 249 D CB -1.346 39.529 40.800 0.125 0.000 1.124 249 D HN 0.879 nan 8.370 nan 0.000 0.411 250 N N -1.765 116.605 118.700 -0.550 0.000 2.741 250 N HA -0.246 4.490 4.740 -0.007 0.000 0.251 250 N C 0.874 176.246 175.510 -0.230 0.000 1.112 250 N CA 1.021 53.669 53.050 -0.670 0.000 0.750 250 N CB -1.068 36.685 38.487 -1.222 0.000 1.119 250 N HN 0.418 nan 8.380 nan 0.000 0.561 251 L N -0.551 120.594 121.223 -0.129 0.000 2.027 251 L HA 0.078 4.414 4.340 -0.007 0.000 0.206 251 L C 1.938 178.783 176.870 -0.042 0.000 1.074 251 L CA 1.642 56.435 54.840 -0.079 0.000 0.745 251 L CB -0.632 41.367 42.059 -0.100 0.000 0.898 251 L HN 0.130 nan 8.230 nan 0.000 0.433 252 V N -0.569 119.333 119.914 -0.020 0.000 2.343 252 V HA -0.300 3.816 4.120 -0.007 0.000 0.247 252 V C 2.344 178.447 176.094 0.015 0.000 1.051 252 V CA 2.071 64.364 62.300 -0.013 0.000 1.036 252 V CB -0.797 31.024 31.823 -0.003 0.000 0.654 252 V HN 0.514 nan 8.190 nan 0.000 0.451 253 F N 1.411 121.296 119.950 -0.109 0.000 2.095 253 F HA -0.226 4.296 4.527 -0.007 0.000 0.298 253 F C 2.206 177.954 175.800 -0.088 0.000 1.104 253 F CA 2.197 60.138 58.000 -0.098 0.000 1.232 253 F CB -0.288 38.635 39.000 -0.129 0.000 0.987 253 F HN 0.218 nan 8.300 nan 0.000 0.475 254 D N 0.168 120.664 120.400 0.159 0.000 2.183 254 D HA -0.105 4.530 4.640 -0.007 0.000 0.203 254 D C 2.411 178.703 176.300 -0.013 0.000 0.969 254 D CA 1.095 55.144 54.000 0.082 0.000 0.842 254 D CB -0.324 40.507 40.800 0.052 0.000 0.957 254 D HN 0.330 nan 8.370 nan 0.000 0.484 255 L N 0.079 121.285 121.223 -0.028 0.000 2.109 255 L HA -0.107 4.229 4.340 -0.007 0.000 0.207 255 L C 2.452 179.284 176.870 -0.064 0.000 1.086 255 L CA 0.438 55.259 54.840 -0.033 0.000 0.760 255 L CB -0.223 41.822 42.059 -0.024 0.000 0.910 255 L HN -0.071 nan 8.230 nan 0.000 0.437 256 V N 0.148 119.993 119.914 -0.115 0.000 2.295 256 V HA -0.318 3.798 4.120 -0.007 0.000 0.246 256 V C 2.564 178.547 176.094 -0.185 0.000 1.049 256 V CA 1.936 64.140 62.300 -0.160 0.000 1.024 256 V CB -0.536 31.153 31.823 -0.223 0.000 0.648 256 V HN 0.438 nan 8.190 nan 0.000 0.447 257 K N 0.443 120.694 120.400 -0.248 0.000 2.032 257 K HA -0.201 4.115 4.320 -0.007 0.000 0.209 257 K C 2.083 178.630 176.600 -0.088 0.000 1.048 257 K CA 1.762 57.933 56.287 -0.192 0.000 0.927 257 K CB -0.348 32.050 32.500 -0.170 0.000 0.712 257 K HN 0.439 nan 8.250 nan 0.000 0.441 258 A N 0.650 123.436 122.820 -0.057 0.000 2.066 258 A HA -0.051 4.265 4.320 -0.007 0.000 0.218 258 A C 1.381 178.950 177.584 -0.024 0.000 1.157 258 A CA 1.206 53.228 52.037 -0.025 0.000 0.670 258 A CB -0.116 18.880 19.000 -0.008 0.000 0.804 258 A HN 0.395 nan 8.150 nan 0.000 0.453 259 N N -1.179 117.500 118.700 -0.035 0.000 2.171 259 N HA 0.041 4.777 4.740 -0.007 0.000 0.212 259 N C 1.537 177.028 175.510 -0.030 0.000 1.184 259 N CA 0.738 53.775 53.050 -0.021 0.000 0.888 259 N CB 0.529 39.011 38.487 -0.009 0.000 1.038 259 N HN 0.409 nan 8.380 nan 0.000 0.517 260 G N 1.518 110.287 108.800 -0.051 0.000 2.408 260 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.217 260 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.217 260 G C 1.653 176.532 174.900 -0.035 0.000 1.150 260 G CA 0.598 45.666 45.100 -0.054 0.000 0.776 260 G HN 0.202 nan 8.290 nan 0.000 0.542 261 K N -0.019 120.364 120.400 -0.029 0.000 2.057 261 K HA 0.002 4.318 4.320 -0.007 0.000 0.206 261 K C 1.632 178.225 176.600 -0.011 0.000 1.050 261 K CA 1.386 57.662 56.287 -0.018 0.000 0.935 261 K CB 0.025 32.517 32.500 -0.015 0.000 0.715 261 K HN 0.332 nan 8.250 nan 0.000 0.439 262 E N -0.804 119.390 120.200 -0.009 0.000 2.712 262 E HA 0.103 4.449 4.350 -0.007 0.000 0.221 262 E C 0.182 176.782 176.600 0.000 0.000 0.943 262 E CA -0.394 56.005 56.400 -0.003 0.000 1.259 262 E CB 1.377 31.076 29.700 -0.001 0.000 1.167 262 E HN 0.179 nan 8.360 nan 0.000 0.569 263 G N 1.301 110.101 108.800 -0.001 0.000 2.562 263 G HA2 0.408 4.363 3.960 -0.007 0.000 0.275 263 G HA3 0.408 4.363 3.960 -0.007 0.000 0.275 263 G C 0.182 175.090 174.900 0.013 0.000 1.196 263 G CA 0.155 45.259 45.100 0.007 0.000 0.908 263 G HN 0.058 nan 8.290 nan 0.000 0.524 264 T N -3.603 110.965 114.554 0.024 0.000 2.831 264 T HA 0.389 4.735 4.350 -0.007 0.000 0.287 264 T C 1.153 175.888 174.700 0.058 0.000 1.070 264 T CA -0.239 61.882 62.100 0.034 0.000 1.010 264 T CB 1.299 70.184 68.868 0.029 0.000 1.264 264 T HN 0.215 nan 8.240 nan 0.000 0.532 265 V N 1.134 121.095 119.914 0.079 0.000 2.332 265 V HA -0.013 4.102 4.120 -0.007 0.000 0.248 265 V C 2.882 179.052 176.094 0.126 0.000 1.055 265 V CA 2.617 64.999 62.300 0.136 0.000 1.038 265 V CB -1.419 30.503 31.823 0.164 0.000 0.651 265 V HN 1.100 nan 8.190 nan 0.000 0.450 266 G N 0.007 108.855 108.800 0.080 0.000 2.422 266 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.218 266 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.218 266 G C 1.860 176.789 174.900 0.049 0.000 1.146 266 G CA 1.329 46.462 45.100 0.055 0.000 0.769 266 G HN 0.652 nan 8.290 nan 0.000 0.547 267 S N 0.104 115.832 115.700 0.048 0.000 2.406 267 S HA -0.033 4.433 4.470 -0.007 0.000 0.228 267 S C 2.262 176.893 174.600 0.051 0.000 1.020 267 S CA 1.219 59.443 58.200 0.040 0.000 0.965 267 S CB -0.251 62.966 63.200 0.029 0.000 0.798 267 S HN 0.091 nan 8.310 nan 0.000 0.488 268 V N 2.132 122.090 119.914 0.075 0.000 2.358 268 V HA -0.095 4.021 4.120 -0.007 0.000 0.246 268 V C 2.456 178.628 176.094 0.131 0.000 1.047 268 V CA 1.723 64.083 62.300 0.100 0.000 1.035 268 V CB -0.771 31.127 31.823 0.124 0.000 0.658 268 V HN 0.480 nan 8.190 nan 0.000 0.452 269 I N 0.612 121.254 120.570 0.121 0.000 2.163 269 I HA -0.301 3.865 4.170 -0.007 0.000 0.243 269 I C 2.676 178.812 176.117 0.032 0.000 1.085 269 I CA 1.768 63.085 61.300 0.029 0.000 1.347 269 I CB -0.581 37.364 38.000 -0.092 0.000 1.044 269 I HN 0.303 nan 8.210 nan 0.000 0.408 270 A N 0.172 123.009 122.820 0.028 0.000 1.933 270 A HA -0.237 4.079 4.320 -0.007 0.000 0.218 270 A C 1.933 179.534 177.584 0.028 0.000 1.175 270 A CA 2.090 54.138 52.037 0.018 0.000 0.628 270 A CB -0.568 18.444 19.000 0.019 0.000 0.814 270 A HN 0.352 nan 8.150 nan 0.000 0.444 271 D N -0.385 120.041 120.400 0.042 0.000 2.144 271 D HA -0.110 4.526 4.640 -0.007 0.000 0.200 271 D C 1.867 178.204 176.300 0.062 0.000 0.978 271 D CA 0.659 54.686 54.000 0.045 0.000 0.833 271 D CB -0.256 40.568 40.800 0.040 0.000 0.961 271 D HN 0.303 nan 8.370 nan 0.000 0.470 272 L N 0.763 122.037 121.223 0.085 0.000 2.056 272 L HA -0.095 4.241 4.340 -0.007 0.000 0.207 272 L C 2.072 179.034 176.870 0.152 0.000 1.078 272 L CA 1.102 56.014 54.840 0.121 0.000 0.749 272 L CB -0.563 41.585 42.059 0.149 0.000 0.901 272 L HN -0.078 nan 8.230 nan 0.000 0.433 273 V N 0.608 120.584 119.914 0.103 0.000 2.343 273 V HA -0.279 3.836 4.120 -0.007 0.000 0.247 273 V C 2.519 178.608 176.094 -0.008 0.000 1.051 273 V CA 1.868 64.189 62.300 0.036 0.000 1.036 273 V CB -0.506 31.258 31.823 -0.099 0.000 0.654 273 V HN 0.474 nan 8.190 nan 0.000 0.451 274 E N -0.117 120.090 120.200 0.012 0.000 2.077 274 E HA -0.268 4.078 4.350 -0.007 0.000 0.193 274 E C 2.397 179.033 176.600 0.060 0.000 0.989 274 E CA 1.349 57.762 56.400 0.022 0.000 0.800 274 E CB -0.195 29.522 29.700 0.028 0.000 0.746 274 E HN 0.337 nan 8.360 nan 0.000 0.452 275 R N 1.170 121.731 120.500 0.102 0.000 2.090 275 R HA -0.017 4.319 4.340 -0.007 0.000 0.228 275 R C 1.944 178.381 176.300 0.228 0.000 1.110 275 R CA 1.542 57.734 56.100 0.153 0.000 0.973 275 R CB -0.634 29.753 30.300 0.145 0.000 0.869 275 R HN 0.138 nan 8.270 nan 0.000 0.440 276 A N 0.611 123.582 122.820 0.251 0.000 1.902 276 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 276 A C 2.051 179.651 177.584 0.027 0.000 1.181 276 A CA 1.477 53.602 52.037 0.146 0.000 0.623 276 A CB -0.710 18.452 19.000 0.269 0.000 0.818 276 A HN 0.364 nan 8.150 nan 0.000 0.443 277 L N -0.060 121.173 121.223 0.017 0.000 2.027 277 L HA -0.129 4.207 4.340 -0.007 0.000 0.206 277 L C 2.330 179.221 176.870 0.034 0.000 1.074 277 L CA 2.748 57.594 54.840 0.010 0.000 0.745 277 L CB -0.660 41.407 42.059 0.013 0.000 0.898 277 L HN 0.487 nan 8.230 nan 0.000 0.433 278 E N -0.132 120.101 120.200 0.055 0.000 2.097 278 E HA -0.256 4.090 4.350 -0.007 0.000 0.196 278 E C 1.487 178.124 176.600 0.063 0.000 1.000 278 E CA 1.942 58.378 56.400 0.061 0.000 0.804 278 E CB -0.310 29.433 29.700 0.073 0.000 0.740 278 E HN 0.545 nan 8.360 nan 0.000 0.454 279 D N -1.363 119.084 120.400 0.077 0.000 2.340 279 D HA 0.155 4.791 4.640 -0.007 0.000 0.220 279 D C 0.872 177.176 176.300 0.006 0.000 1.039 279 D CA 0.882 54.925 54.000 0.072 0.000 0.866 279 D CB 0.268 41.159 40.800 0.153 0.000 0.913 279 D HN 0.359 nan 8.370 nan 0.000 0.523 280 G N 0.315 109.109 108.800 -0.010 0.000 2.148 280 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.254 280 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.254 280 G C 1.246 176.104 174.900 -0.070 0.000 0.981 280 G CA 0.517 45.602 45.100 -0.027 0.000 0.670 280 G HN 0.332 nan 8.290 nan 0.000 0.528 281 V N 0.520 120.351 119.914 -0.138 0.000 2.591 281 V HA 0.203 4.319 4.120 -0.007 0.000 0.249 281 V C 1.637 177.668 176.094 -0.104 0.000 1.053 281 V CA 2.023 64.210 62.300 -0.189 0.000 1.068 281 V CB -0.392 31.145 31.823 -0.477 0.000 0.689 281 V HN 0.780 nan 8.190 nan 0.000 0.462 282 I N -1.235 119.278 120.570 -0.095 0.000 3.002 282 I HA 0.725 4.891 4.170 -0.007 0.000 0.310 282 I C -0.822 175.288 176.117 -0.012 0.000 1.087 282 I CA -1.045 60.191 61.300 -0.108 0.000 1.017 282 I CB 2.399 40.246 38.000 -0.256 0.000 1.226 282 I HN 0.121 nan 8.210 nan 0.000 0.443 283 K N 1.868 122.289 120.400 0.034 0.000 2.556 283 K HA 0.585 4.901 4.320 -0.007 0.000 0.274 283 K C -1.658 174.938 176.600 -0.006 0.000 0.966 283 K CA -0.967 55.346 56.287 0.044 0.000 0.865 283 K CB 2.120 34.610 32.500 -0.017 0.000 1.444 283 K HN 0.423 nan 8.250 nan 0.000 0.433 284 V N 2.286 122.114 119.914 -0.145 0.000 2.485 284 V HA -0.043 4.072 4.120 -0.007 0.000 0.287 284 V C 1.339 177.291 176.094 -0.237 0.000 1.022 284 V CA 0.448 62.510 62.300 -0.397 0.000 1.067 284 V CB 0.651 32.245 31.823 -0.382 0.000 0.967 284 V HN 1.028 nan 8.190 nan 0.000 0.479 285 E N 4.344 124.406 120.200 -0.231 0.000 2.201 285 E HA 0.133 4.479 4.350 -0.007 0.000 0.193 285 E C 0.749 177.273 176.600 -0.127 0.000 0.957 285 E CA 0.289 56.603 56.400 -0.143 0.000 0.858 285 E CB 0.516 30.144 29.700 -0.120 0.000 0.816 285 E HN 0.657 nan 8.360 nan 0.000 0.475 286 K N 0.239 120.550 120.400 -0.148 0.000 2.568 286 K HA 0.178 4.494 4.320 -0.007 0.000 0.273 286 K C -1.680 174.854 176.600 -0.110 0.000 0.951 286 K CA -0.647 55.583 56.287 -0.096 0.000 0.854 286 K CB 1.774 34.239 32.500 -0.059 0.000 1.424 286 K HN -0.112 nan 8.250 nan 0.000 0.427 287 E N 3.972 124.129 120.200 -0.072 0.000 2.151 287 E HA 0.286 4.632 4.350 -0.007 0.000 0.275 287 E C -0.241 176.360 176.600 0.002 0.000 0.936 287 E CA -0.535 55.835 56.400 -0.050 0.000 0.777 287 E CB 1.823 31.492 29.700 -0.051 0.000 1.108 287 E HN 0.404 nan 8.360 nan 0.000 0.401 288 L N 0.743 122.003 121.223 0.061 0.000 2.874 288 L HA 0.327 4.663 4.340 -0.007 0.000 0.229 288 L C 0.707 177.619 176.870 0.070 0.000 1.200 288 L CA -0.714 54.169 54.840 0.072 0.000 0.976 288 L CB 0.473 42.594 42.059 0.103 0.000 1.887 288 L HN 0.357 nan 8.230 nan 0.000 0.543 289 T N 0.643 115.231 114.554 0.057 0.000 2.752 289 T HA 0.045 4.391 4.350 -0.007 0.000 0.295 289 T C -0.425 174.324 174.700 0.082 0.000 0.923 289 T CA -0.097 62.030 62.100 0.044 0.000 1.112 289 T CB -0.139 68.742 68.868 0.021 0.000 0.884 289 T HN 0.545 nan 8.240 nan 0.000 0.525 290 D N 1.890 122.332 120.400 0.071 0.000 2.737 290 D HA -0.216 4.420 4.640 -0.007 0.000 0.233 290 D C -0.564 175.828 176.300 0.153 0.000 1.155 290 D CA 1.173 55.221 54.000 0.080 0.000 0.667 290 D CB -1.145 39.694 40.800 0.066 0.000 1.060 290 D HN 0.732 nan 8.370 nan 0.000 0.427 291 Y N -0.459 119.833 120.300 -0.013 0.000 2.348 291 Y HA 0.284 4.831 4.550 -0.006 0.000 0.321 291 Y C -0.873 174.998 175.900 -0.049 0.000 1.163 291 Y CA -0.933 57.162 58.100 -0.008 0.000 1.070 291 Y CB 1.166 39.630 38.460 0.006 0.000 1.250 291 Y HN -0.278 nan 8.280 nan 0.000 0.425 292 K N 5.125 125.253 120.400 -0.453 0.000 2.183 292 K HA 0.577 4.893 4.320 -0.007 0.000 0.274 292 K C -1.130 175.108 176.600 -0.604 0.000 1.009 292 K CA -0.883 55.119 56.287 -0.475 0.000 0.888 292 K CB 1.769 33.933 32.500 -0.560 0.000 1.078 292 K HN 0.376 nan 8.250 nan 0.000 0.459 293 V N 4.619 124.315 119.914 -0.364 0.000 2.385 293 V HA 0.168 4.284 4.120 -0.007 0.000 0.269 293 V C -0.617 175.254 176.094 -0.371 0.000 1.043 293 V CA -0.676 61.507 62.300 -0.195 0.000 0.906 293 V CB -0.296 31.510 31.823 -0.028 0.000 0.995 293 V HN 0.543 nan 8.190 nan 0.000 0.467 294 Y N 2.756 122.943 120.300 -0.188 0.000 2.352 294 Y HA 0.712 5.258 4.550 -0.006 0.000 0.326 294 Y C 0.892 176.645 175.900 -0.246 0.000 1.166 294 Y CA 0.041 58.001 58.100 -0.233 0.000 1.182 294 Y CB 1.794 40.062 38.460 -0.321 0.000 1.216 294 Y HN 0.730 nan 8.280 nan 0.000 0.474 295 G N -0.033 108.716 108.800 -0.085 0.000 2.714 295 G HA2 0.575 4.531 3.960 -0.007 0.000 0.292 295 G HA3 0.575 4.531 3.960 -0.007 0.000 0.292 295 G C -1.375 173.436 174.900 -0.148 0.000 1.308 295 G CA -0.779 44.243 45.100 -0.129 0.000 0.964 295 G HN 0.517 nan 8.290 nan 0.000 0.484 296 T N -1.188 113.283 114.554 -0.139 0.000 2.916 296 T HA 0.416 4.761 4.350 -0.007 0.000 0.305 296 T C -0.702 173.962 174.700 -0.060 0.000 1.119 296 T CA -0.588 61.450 62.100 -0.105 0.000 1.008 296 T CB 1.858 70.657 68.868 -0.115 0.000 1.129 296 T HN 0.275 nan 8.240 nan 0.000 0.480 297 D N 1.929 122.305 120.400 -0.040 0.000 2.339 297 D HA 0.159 4.795 4.640 -0.007 0.000 0.217 297 D C -0.209 176.087 176.300 -0.007 0.000 1.050 297 D CA 0.276 54.262 54.000 -0.024 0.000 0.856 297 D CB 0.525 41.312 40.800 -0.021 0.000 0.922 297 D HN 0.488 nan 8.370 nan 0.000 0.518 298 D N 0.614 121.018 120.400 0.006 0.000 2.429 298 D HA 0.128 4.764 4.640 -0.007 0.000 0.255 298 D C 1.144 177.495 176.300 0.085 0.000 1.257 298 D CA -0.314 53.703 54.000 0.028 0.000 0.890 298 D CB 0.404 41.210 40.800 0.011 0.000 1.267 298 D HN -0.097 nan 8.370 nan 0.000 0.521 299 L N 1.450 122.733 121.223 0.101 0.000 2.131 299 L HA -0.085 4.251 4.340 -0.007 0.000 0.210 299 L C 2.409 179.428 176.870 0.248 0.000 1.092 299 L CA 1.417 56.383 54.840 0.211 0.000 0.759 299 L CB -0.111 42.041 42.059 0.156 0.000 0.903 299 L HN 0.381 nan 8.230 nan 0.000 0.435 300 A N -0.689 122.226 122.820 0.159 0.000 1.930 300 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 300 A C 2.197 179.814 177.584 0.054 0.000 1.175 300 A CA 1.795 53.901 52.037 0.114 0.000 0.627 300 A CB -0.377 18.659 19.000 0.060 0.000 0.815 300 A HN 0.352 nan 8.150 nan 0.000 0.443 301 M N -1.037 118.588 119.600 0.041 0.000 2.200 301 M HA -0.017 4.459 4.480 -0.007 0.000 0.265 301 M C 1.882 178.165 176.300 -0.030 0.000 1.066 301 M CA 1.188 56.474 55.300 -0.024 0.000 1.127 301 M CB -0.547 32.011 32.600 -0.070 0.000 1.379 301 M HN 0.703 nan 8.290 nan 0.000 0.420 302 W N 0.664 121.896 121.300 -0.113 0.000 2.338 302 W HA -0.295 4.362 4.660 -0.005 0.000 0.304 302 W C 1.690 178.200 176.519 -0.014 0.000 1.212 302 W CA 1.877 59.167 57.345 -0.092 0.000 1.264 302 W CB -0.777 28.648 29.460 -0.058 0.000 1.142 302 W HN 0.427 nan 8.180 nan 0.000 0.512 303 N N 1.052 119.608 118.700 -0.241 0.000 2.149 303 N HA -0.171 4.565 4.740 -0.007 0.000 0.188 303 N C 1.963 177.248 175.510 -0.375 0.000 1.019 303 N CA 2.655 55.431 53.050 -0.456 0.000 0.857 303 N CB -0.647 37.647 38.487 -0.321 0.000 0.997 303 N HN 0.127 nan 8.380 nan 0.000 0.426 304 A N -0.870 121.850 122.820 -0.167 0.000 1.897 304 A HA -0.071 4.245 4.320 -0.007 0.000 0.215 304 A C 1.844 179.370 177.584 -0.096 0.000 1.181 304 A CA 0.921 52.931 52.037 -0.045 0.000 0.620 304 A CB -0.948 18.065 19.000 0.021 0.000 0.821 304 A HN 0.420 nan 8.150 nan 0.000 0.443 305 Y N 0.045 120.109 120.300 -0.393 0.000 2.145 305 Y HA -0.103 4.443 4.550 -0.006 0.000 0.286 305 Y C 2.954 178.644 175.900 -0.349 0.000 1.145 305 Y CA 0.659 58.557 58.100 -0.337 0.000 1.148 305 Y CB -0.826 37.484 38.460 -0.250 0.000 0.981 305 Y HN 0.322 nan 8.280 nan 0.000 0.507 306 A N -0.180 122.343 122.820 -0.496 0.000 1.940 306 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 306 A C 2.461 179.934 177.584 -0.184 0.000 1.176 306 A CA 1.879 53.641 52.037 -0.458 0.000 0.631 306 A CB -1.193 17.256 19.000 -0.919 0.000 0.814 306 A HN 0.408 nan 8.150 nan 0.000 0.446 307 A N -0.112 122.587 122.820 -0.203 0.000 1.873 307 A HA 0.179 4.495 4.320 -0.007 0.000 0.215 307 A C 2.526 180.045 177.584 -0.107 0.000 1.186 307 A CA 2.021 53.995 52.037 -0.104 0.000 0.616 307 A CB -1.078 17.969 19.000 0.079 0.000 0.823 307 A HN 1.084 nan 8.150 nan 0.000 0.442 308 A N -0.383 122.393 122.820 -0.073 0.000 1.908 308 A HA 0.048 4.364 4.320 -0.007 0.000 0.218 308 A C 2.424 179.936 177.584 -0.120 0.000 1.181 308 A CA 2.084 54.079 52.037 -0.070 0.000 0.627 308 A CB -1.462 17.506 19.000 -0.055 0.000 0.818 308 A HN 0.783 nan 8.150 nan 0.000 0.445 309 G N -0.330 108.403 108.800 -0.112 0.000 2.422 309 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.218 309 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.218 309 G C 1.480 176.100 174.900 -0.467 0.000 1.146 309 G CA 1.222 46.273 45.100 -0.081 0.000 0.769 309 G HN 0.547 nan 8.290 nan 0.000 0.547 310 L N 0.008 120.722 121.223 -0.848 0.000 2.093 310 L HA 0.108 4.444 4.340 -0.007 0.000 0.208 310 L C 2.614 179.199 176.870 -0.475 0.000 1.085 310 L CA 2.221 56.374 54.840 -1.144 0.000 0.755 310 L CB -0.361 41.251 42.059 -0.745 0.000 0.904 310 L HN 0.260 nan 8.230 nan 0.000 0.435 311 M N -0.176 119.259 119.600 -0.276 0.000 2.132 311 M HA -0.039 4.437 4.480 -0.007 0.000 0.263 311 M C 2.179 178.403 176.300 -0.127 0.000 1.065 311 M CA 2.026 57.235 55.300 -0.152 0.000 1.122 311 M CB -0.736 31.808 32.600 -0.093 0.000 1.365 311 M HN 0.287 nan 8.290 nan 0.000 0.411 312 A N -0.295 122.448 122.820 -0.128 0.000 1.933 312 A HA 0.090 4.406 4.320 -0.007 0.000 0.218 312 A C 2.362 179.901 177.584 -0.075 0.000 1.175 312 A CA 1.882 53.866 52.037 -0.087 0.000 0.628 312 A CB -1.382 17.577 19.000 -0.068 0.000 0.814 312 A HN 0.638 nan 8.150 nan 0.000 0.444 313 A N -0.996 121.762 122.820 -0.103 0.000 1.933 313 A HA -0.072 4.244 4.320 -0.007 0.000 0.218 313 A C 2.288 179.856 177.584 -0.027 0.000 1.175 313 A CA 2.247 54.267 52.037 -0.030 0.000 0.628 313 A CB -1.156 17.855 19.000 0.018 0.000 0.814 313 A HN 0.423 nan 8.150 nan 0.000 0.444 314 T N 0.020 114.535 114.554 -0.066 0.000 2.737 314 T HA -0.134 4.212 4.350 -0.007 0.000 0.265 314 T C 1.948 176.637 174.700 -0.018 0.000 1.038 314 T CA 1.795 63.880 62.100 -0.026 0.000 1.144 314 T CB -0.305 68.542 68.868 -0.034 0.000 0.866 314 T HN 0.448 nan 8.240 nan 0.000 0.434 315 M N 0.480 120.059 119.600 -0.035 0.000 2.159 315 M HA -0.081 4.395 4.480 -0.007 0.000 0.263 315 M C 2.380 178.663 176.300 -0.029 0.000 1.063 315 M CA 1.162 56.443 55.300 -0.033 0.000 1.110 315 M CB -0.434 32.135 32.600 -0.052 0.000 1.374 315 M HN 0.095 nan 8.290 nan 0.000 0.411 316 V N 0.345 120.242 119.914 -0.027 0.000 2.379 316 V HA -0.212 3.904 4.120 -0.007 0.000 0.245 316 V C 2.055 178.149 176.094 -0.001 0.000 1.044 316 V CA 1.837 64.126 62.300 -0.018 0.000 1.036 316 V CB -0.694 31.122 31.823 -0.011 0.000 0.664 316 V HN 0.475 nan 8.190 nan 0.000 0.453 317 N N 0.053 118.760 118.700 0.011 0.000 2.132 317 N HA -0.135 4.600 4.740 -0.007 0.000 0.187 317 N C 1.863 177.384 175.510 0.019 0.000 1.038 317 N CA 1.435 54.498 53.050 0.023 0.000 0.846 317 N CB -0.148 38.364 38.487 0.040 0.000 1.012 317 N HN 0.304 nan 8.380 nan 0.000 0.429 318 Q N -0.471 119.341 119.800 0.019 0.000 2.230 318 Q HA 0.219 4.555 4.340 -0.007 0.000 0.202 318 Q C 1.881 177.889 176.000 0.013 0.000 0.963 318 Q CA 1.142 56.958 55.803 0.021 0.000 0.866 318 Q CB -0.754 28.002 28.738 0.029 0.000 0.931 318 Q HN 0.465 nan 8.270 nan 0.000 0.452 319 G N 0.144 108.945 108.800 0.003 0.000 2.408 319 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.217 319 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.217 319 G C 1.453 176.351 174.900 -0.003 0.000 1.150 319 G CA 0.830 45.928 45.100 -0.004 0.000 0.776 319 G HN 0.449 nan 8.290 nan 0.000 0.542 320 A N 1.099 123.918 122.820 -0.001 0.000 1.902 320 A HA 0.310 4.626 4.320 -0.007 0.000 0.217 320 A C 2.693 180.280 177.584 0.004 0.000 1.181 320 A CA 2.152 54.188 52.037 -0.000 0.000 0.623 320 A CB -0.613 18.388 19.000 0.001 0.000 0.818 320 A HN 0.778 nan 8.150 nan 0.000 0.443 321 A N -1.702 121.124 122.820 0.009 0.000 2.169 321 A HA 0.149 4.465 4.320 -0.007 0.000 0.212 321 A C 1.082 178.673 177.584 0.012 0.000 1.153 321 A CA 0.391 52.435 52.037 0.012 0.000 0.756 321 A CB -0.216 18.795 19.000 0.018 0.000 0.813 321 A HN 0.366 nan 8.150 nan 0.000 0.471 322 R N -1.585 118.922 120.500 0.011 0.000 3.387 322 R HA -0.224 4.112 4.340 -0.007 0.000 0.254 322 R C -0.065 176.246 176.300 0.017 0.000 1.006 322 R CA 0.957 57.064 56.100 0.012 0.000 0.677 322 R CB -2.693 27.612 30.300 0.009 0.000 1.063 322 R HN 1.070 nan 8.270 nan 0.000 0.453 323 A N -1.137 121.696 122.820 0.022 0.000 2.442 323 A HA 0.703 5.019 4.320 -0.007 0.000 0.284 323 A C 0.759 178.363 177.584 0.034 0.000 1.058 323 A CA 0.080 52.133 52.037 0.026 0.000 0.738 323 A CB 1.584 20.599 19.000 0.024 0.000 1.242 323 A HN 0.216 nan 8.150 nan 0.000 0.421 324 A N 1.773 124.618 122.820 0.042 0.000 2.067 324 A HA -0.096 4.220 4.320 -0.007 0.000 0.219 324 A C 1.918 179.536 177.584 0.057 0.000 1.158 324 A CA 1.613 53.685 52.037 0.058 0.000 0.661 324 A CB -0.470 18.576 19.000 0.076 0.000 0.801 324 A HN 1.015 nan 8.150 nan 0.000 0.452 325 Q N -0.703 119.119 119.800 0.036 0.000 2.135 325 Q HA -0.119 4.216 4.340 -0.007 0.000 0.204 325 Q C 1.686 177.698 176.000 0.019 0.000 0.981 325 Q CA 1.630 57.436 55.803 0.005 0.000 0.856 325 Q CB -0.903 27.826 28.738 -0.015 0.000 0.902 325 Q HN 0.411 nan 8.270 nan 0.000 0.425 326 G N 1.084 109.911 108.800 0.046 0.000 2.776 326 G HA2 -0.046 3.909 3.960 -0.007 0.000 0.209 326 G HA3 -0.046 3.909 3.960 -0.007 0.000 0.209 326 G C 1.262 176.181 174.900 0.032 0.000 1.145 326 G CA 0.350 45.479 45.100 0.048 0.000 0.791 326 G HN 0.271 nan 8.290 nan 0.000 0.530 327 V N 1.699 121.633 119.914 0.033 0.000 2.490 327 V HA -0.198 3.917 4.120 -0.007 0.000 0.250 327 V C 3.045 179.161 176.094 0.038 0.000 1.061 327 V CA 2.825 65.167 62.300 0.070 0.000 1.064 327 V CB -0.317 31.591 31.823 0.143 0.000 0.670 327 V HN 0.546 nan 8.190 nan 0.000 0.461 328 S N -1.069 114.510 115.700 -0.202 0.000 2.382 328 S HA -0.208 4.258 4.470 -0.007 0.000 0.228 328 S C 2.170 176.712 174.600 -0.096 0.000 1.027 328 S CA 1.891 59.872 58.200 -0.365 0.000 0.991 328 S CB -0.717 61.913 63.200 -0.951 0.000 0.823 328 S HN 0.613 nan 8.310 nan 0.000 0.469 329 S N 1.216 116.906 115.700 -0.016 0.000 2.371 329 S HA -0.078 4.387 4.470 -0.007 0.000 0.224 329 S C 1.966 176.667 174.600 0.168 0.000 1.029 329 S CA 1.668 59.944 58.200 0.127 0.000 0.978 329 S CB -1.140 62.143 63.200 0.139 0.000 0.833 329 S HN 0.705 nan 8.310 nan 0.000 0.466 330 T N 2.894 117.521 114.554 0.121 0.000 2.684 330 T HA -0.010 4.336 4.350 -0.007 0.000 0.267 330 T C 1.711 176.481 174.700 0.117 0.000 1.036 330 T CA 1.457 63.638 62.100 0.135 0.000 1.148 330 T CB -0.444 68.475 68.868 0.085 0.000 0.863 330 T HN 0.314 nan 8.240 nan 0.000 0.436 331 L N 0.216 121.484 121.223 0.075 0.000 2.191 331 L HA -0.004 4.331 4.340 -0.007 0.000 0.212 331 L C 2.374 179.257 176.870 0.022 0.000 1.103 331 L CA 0.795 55.673 54.840 0.063 0.000 0.769 331 L CB -0.411 41.710 42.059 0.104 0.000 0.908 331 L HN 0.255 nan 8.230 nan 0.000 0.438 332 L N -1.674 119.503 121.223 -0.077 0.000 2.034 332 L HA -0.189 4.147 4.340 -0.007 0.000 0.203 332 L C 2.330 178.970 176.870 -0.384 0.000 1.074 332 L CA 1.291 55.947 54.840 -0.306 0.000 0.748 332 L CB -0.148 41.565 42.059 -0.578 0.000 0.905 332 L HN 0.125 nan 8.230 nan 0.000 0.439 333 Y N -2.119 118.239 120.300 0.096 0.000 2.475 333 Y HA -0.187 4.359 4.550 -0.007 0.000 0.289 333 Y C 2.164 178.136 175.900 0.120 0.000 1.121 333 Y CA 0.743 58.898 58.100 0.092 0.000 1.257 333 Y CB -0.645 37.852 38.460 0.060 0.000 1.026 333 Y HN 0.222 nan 8.280 nan 0.000 0.555 334 Y N 1.251 121.614 120.300 0.104 0.000 2.165 334 Y HA -0.286 4.261 4.550 -0.006 0.000 0.286 334 Y C 2.015 177.950 175.900 0.059 0.000 1.155 334 Y CA 1.848 59.993 58.100 0.076 0.000 1.164 334 Y CB -0.369 38.113 38.460 0.037 0.000 0.978 334 Y HN 0.052 nan 8.280 nan 0.000 0.513 335 N N 0.126 118.935 118.700 0.181 0.000 2.171 335 N HA -0.160 4.576 4.740 -0.007 0.000 0.184 335 N C 1.459 176.985 175.510 0.027 0.000 1.021 335 N CA 1.475 54.571 53.050 0.076 0.000 0.854 335 N CB -0.519 38.026 38.487 0.095 0.000 0.994 335 N HN 0.465 nan 8.380 nan 0.000 0.426 336 D N 1.240 121.672 120.400 0.053 0.000 2.084 336 D HA -0.051 4.585 4.640 -0.007 0.000 0.194 336 D C 2.196 178.641 176.300 0.241 0.000 0.990 336 D CA 0.792 54.884 54.000 0.154 0.000 0.826 336 D CB -0.163 40.730 40.800 0.157 0.000 0.971 336 D HN 0.115 nan 8.370 nan 0.000 0.453 337 L N 0.205 121.539 121.223 0.185 0.000 2.083 337 L HA -0.095 4.241 4.340 -0.007 0.000 0.209 337 L C 2.684 179.597 176.870 0.073 0.000 1.083 337 L CA 0.673 55.610 54.840 0.161 0.000 0.752 337 L CB -0.288 41.827 42.059 0.093 0.000 0.899 337 L HN 0.146 nan 8.230 nan 0.000 0.433 338 I N -0.419 120.110 120.570 -0.068 0.000 2.439 338 I HA -0.235 3.931 4.170 -0.007 0.000 0.251 338 I C 2.327 178.448 176.117 0.005 0.000 1.139 338 I CA 1.116 62.366 61.300 -0.084 0.000 1.438 338 I CB 0.089 37.943 38.000 -0.243 0.000 1.085 338 I HN 0.304 nan 8.210 nan 0.000 0.427 339 E N 0.184 120.365 120.200 -0.032 0.000 2.072 339 E HA -0.214 4.132 4.350 -0.007 0.000 0.191 339 E C 1.885 178.325 176.600 -0.266 0.000 0.985 339 E CA 1.380 57.677 56.400 -0.172 0.000 0.801 339 E CB -0.122 29.376 29.700 -0.337 0.000 0.750 339 E HN 0.462 nan 8.360 nan 0.000 0.452 340 F N 0.702 120.709 119.950 0.094 0.000 2.615 340 F HA -0.016 4.505 4.527 -0.009 0.000 0.297 340 F C 2.276 178.197 175.800 0.201 0.000 1.124 340 F CA 0.622 58.702 58.000 0.133 0.000 1.451 340 F CB 0.095 39.147 39.000 0.087 0.000 1.103 340 F HN -0.048 nan 8.300 nan 0.000 0.569 341 E N 0.297 120.631 120.200 0.224 0.000 2.208 341 E HA -0.119 4.227 4.350 -0.007 0.000 0.193 341 E C 1.913 178.557 176.600 0.073 0.000 0.988 341 E CA 1.843 58.329 56.400 0.143 0.000 0.828 341 E CB -0.157 29.574 29.700 0.051 0.000 0.763 341 E HN 0.353 nan 8.360 nan 0.000 0.478 342 T N -5.739 108.852 114.554 0.062 0.000 2.980 342 T HA 0.319 4.665 4.350 -0.007 0.000 0.252 342 T C 1.545 176.299 174.700 0.089 0.000 0.962 342 T CA 0.388 62.503 62.100 0.025 0.000 0.932 342 T CB 0.314 69.068 68.868 -0.191 0.000 1.188 342 T HN 0.270 nan 8.240 nan 0.000 0.500 343 G N 1.702 110.543 108.800 0.069 0.000 2.148 343 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.254 343 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.254 343 G C -0.133 174.723 174.900 -0.073 0.000 0.981 343 G CA 0.434 45.546 45.100 0.019 0.000 0.670 343 G HN 0.669 nan 8.290 nan 0.000 0.528 344 L N 1.590 122.741 121.223 -0.121 0.000 2.334 344 L HA 0.536 4.871 4.340 -0.007 0.000 0.275 344 L C -1.582 175.314 176.870 0.044 0.000 1.036 344 L CA -2.472 52.266 54.840 -0.170 0.000 0.807 344 L CB 1.671 43.395 42.059 -0.557 0.000 1.231 344 L HN -0.081 nan 8.230 nan 0.000 0.438 345 P HA 0.096 nan 4.420 nan 0.000 0.275 345 P C -0.533 176.989 177.300 0.371 0.000 1.227 345 P CA -0.407 62.827 63.100 0.225 0.000 0.781 345 P CB 1.136 32.984 31.700 0.245 0.000 0.906 346 S N 1.680 117.501 115.700 0.201 0.000 2.633 346 S HA 0.179 4.644 4.470 -0.007 0.000 0.257 346 S C 0.460 175.052 174.600 -0.014 0.000 1.265 346 S CA -0.737 57.532 58.200 0.115 0.000 0.980 346 S CB -0.316 62.918 63.200 0.055 0.000 1.017 346 S HN 0.271 nan 8.310 nan 0.000 0.577 347 V N 2.008 121.845 119.914 -0.128 0.000 2.585 347 V HA 0.139 4.255 4.120 -0.007 0.000 0.296 347 V C 0.684 176.472 176.094 -0.510 0.000 1.035 347 V CA 0.984 63.062 62.300 -0.371 0.000 1.084 347 V CB -0.262 31.385 31.823 -0.293 0.000 0.953 347 V HN 1.072 nan 8.190 nan 0.000 0.483 348 D N 4.413 124.238 120.400 -0.958 0.000 2.870 348 D HA -0.249 4.387 4.640 -0.007 0.000 0.228 348 D C 0.094 176.025 176.300 -0.615 0.000 1.147 348 D CA 0.717 54.130 54.000 -0.978 0.000 0.757 348 D CB -1.007 39.446 40.800 -0.579 0.000 1.091 348 D HN 0.624 nan 8.370 nan 0.000 0.429 349 F N -2.081 117.780 119.950 -0.147 0.000 3.067 349 F HA -0.149 4.375 4.527 -0.005 0.000 0.279 349 F C 1.863 177.634 175.800 -0.048 0.000 0.945 349 F CA 1.784 59.744 58.000 -0.067 0.000 0.948 349 F CB -1.938 37.031 39.000 -0.051 0.000 0.898 349 F HN 0.471 nan 8.300 nan 0.000 0.746 350 G N -1.405 107.431 108.800 0.059 0.000 2.213 350 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.226 350 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.226 350 G C 1.204 176.108 174.900 0.006 0.000 0.992 350 G CA 0.182 45.303 45.100 0.034 0.000 0.632 350 G HN 0.489 nan 8.290 nan 0.000 0.511 351 K N 0.275 120.664 120.400 -0.019 0.000 2.296 351 K HA 0.280 4.596 4.320 -0.007 0.000 0.200 351 K C 2.414 179.024 176.600 0.018 0.000 1.048 351 K CA 1.082 57.374 56.287 0.008 0.000 0.966 351 K CB 0.081 32.587 32.500 0.010 0.000 0.754 351 K HN 0.325 nan 8.250 nan 0.000 0.466 352 V N 1.704 121.605 119.914 -0.020 0.000 2.307 352 V HA -0.245 3.871 4.120 -0.007 0.000 0.245 352 V C 2.312 178.418 176.094 0.020 0.000 1.045 352 V CA 1.804 64.110 62.300 0.011 0.000 1.024 352 V CB -0.353 31.465 31.823 -0.007 0.000 0.651 352 V HN 0.381 nan 8.190 nan 0.000 0.449 353 E N 0.289 120.489 120.200 0.001 0.000 2.058 353 E HA -0.213 4.133 4.350 -0.007 0.000 0.194 353 E C 2.265 178.856 176.600 -0.015 0.000 0.997 353 E CA 1.572 57.959 56.400 -0.021 0.000 0.801 353 E CB -0.474 29.211 29.700 -0.025 0.000 0.746 353 E HN 0.580 nan 8.360 nan 0.000 0.450 354 G N -0.320 108.479 108.800 -0.002 0.000 2.421 354 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.216 354 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.216 354 G C 1.622 176.530 174.900 0.013 0.000 1.171 354 G CA 1.270 46.363 45.100 -0.012 0.000 0.775 354 G HN 0.271 nan 8.290 nan 0.000 0.543 355 T N 1.694 116.288 114.554 0.067 0.000 2.699 355 T HA -0.099 4.246 4.350 -0.007 0.000 0.268 355 T C 2.755 177.550 174.700 0.160 0.000 1.036 355 T CA 1.748 63.935 62.100 0.145 0.000 1.147 355 T CB -0.365 68.590 68.868 0.145 0.000 0.862 355 T HN 0.383 nan 8.240 nan 0.000 0.446 356 A N 0.576 123.468 122.820 0.120 0.000 1.968 356 A HA 0.038 4.354 4.320 -0.007 0.000 0.217 356 A C 2.560 180.190 177.584 0.076 0.000 1.169 356 A CA 0.908 53.028 52.037 0.138 0.000 0.638 356 A CB -0.761 18.264 19.000 0.041 0.000 0.812 356 A HN 0.361 nan 8.150 nan 0.000 0.446 357 V N -0.130 119.802 119.914 0.030 0.000 2.295 357 V HA -0.189 3.927 4.120 -0.007 0.000 0.246 357 V C 2.801 178.968 176.094 0.120 0.000 1.049 357 V CA 2.112 64.423 62.300 0.019 0.000 1.024 357 V CB -1.297 30.514 31.823 -0.021 0.000 0.648 357 V HN 0.590 nan 8.190 nan 0.000 0.447 358 G N -1.133 107.776 108.800 0.182 0.000 2.408 358 G HA2 -0.272 3.683 3.960 -0.007 0.000 0.217 358 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.217 358 G C 1.524 176.730 174.900 0.510 0.000 1.150 358 G CA 0.783 46.114 45.100 0.384 0.000 0.776 358 G HN 0.460 nan 8.290 nan 0.000 0.542 359 F N 2.552 122.582 119.950 0.133 0.000 2.134 359 F HA -0.036 4.487 4.527 -0.007 0.000 0.299 359 F C 2.700 178.531 175.800 0.052 0.000 1.097 359 F CA 1.363 59.334 58.000 -0.049 0.000 1.264 359 F CB -0.575 38.274 39.000 -0.252 0.000 1.001 359 F HN 0.150 nan 8.300 nan 0.000 0.479 360 S N 0.647 116.321 115.700 -0.043 0.000 2.359 360 S HA -0.222 4.244 4.470 -0.007 0.000 0.224 360 S C 1.875 176.593 174.600 0.196 0.000 1.035 360 S CA 1.513 59.687 58.200 -0.043 0.000 1.018 360 S CB -1.024 62.139 63.200 -0.061 0.000 0.876 360 S HN 0.536 nan 8.310 nan 0.000 0.448 361 F N 1.749 121.714 119.950 0.026 0.000 2.095 361 F HA -0.036 4.487 4.527 -0.006 0.000 0.298 361 F C 1.312 177.129 175.800 0.027 0.000 1.104 361 F CA 1.079 59.057 58.000 -0.037 0.000 1.232 361 F CB -0.600 38.294 39.000 -0.177 0.000 0.987 361 F HN 0.136 nan 8.300 nan 0.000 0.475 362 F N 0.474 120.431 119.950 0.011 0.000 2.725 362 F HA 0.109 4.632 4.527 -0.007 0.000 0.303 362 F C 1.807 177.720 175.800 0.188 0.000 1.167 362 F CA 0.616 58.610 58.000 -0.010 0.000 1.403 362 F CB -0.713 38.405 39.000 0.197 0.000 1.077 362 F HN 0.148 nan 8.300 nan 0.000 0.537 363 S N -2.742 113.101 115.700 0.239 0.000 2.819 363 S HA 0.180 4.646 4.470 -0.007 0.000 0.249 363 S C 0.082 174.537 174.600 -0.241 0.000 1.030 363 S CA -0.203 58.041 58.200 0.073 0.000 1.052 363 S CB -0.497 62.673 63.200 -0.050 0.000 1.017 363 S HN 0.388 nan 8.310 nan 0.000 0.576 364 H N 1.390 120.456 119.070 -0.006 0.000 3.043 364 H HA 0.456 5.008 4.556 -0.007 0.000 0.244 364 H C 0.090 175.402 175.328 -0.027 0.000 1.199 364 H CA 0.093 56.136 56.048 -0.008 0.000 0.956 364 H CB 0.668 30.431 29.762 0.002 0.000 2.305 364 H HN 0.470 nan 8.280 nan 0.000 0.665 365 S N -0.269 115.427 115.700 -0.007 0.000 2.732 365 S HA 0.329 4.795 4.470 -0.007 0.000 0.293 365 S C 0.915 175.428 174.600 -0.145 0.000 1.159 365 S CA -0.838 57.309 58.200 -0.089 0.000 0.847 365 S CB 0.950 64.011 63.200 -0.231 0.000 1.169 365 S HN 0.275 nan 8.310 nan 0.000 0.501 366 I N -1.991 118.400 120.570 -0.298 0.000 3.428 366 I HA 0.223 4.389 4.170 -0.007 0.000 0.286 366 I C 0.921 176.868 176.117 -0.283 0.000 1.287 366 I CA 0.493 61.592 61.300 -0.335 0.000 1.396 366 I CB -0.435 37.284 38.000 -0.468 0.000 1.062 366 I HN 0.597 nan 8.210 nan 0.000 0.471 367 Y N 2.344 122.604 120.300 -0.068 0.000 2.510 367 Y HA 0.498 5.044 4.550 -0.007 0.000 0.273 367 Y C 1.489 177.527 175.900 0.230 0.000 1.119 367 Y CA 0.484 58.622 58.100 0.064 0.000 1.286 367 Y CB 0.342 38.806 38.460 0.007 0.000 1.061 367 Y HN 0.380 nan 8.280 nan 0.000 0.542 368 G N -2.125 106.908 108.800 0.390 0.000 2.344 368 G HA2 0.406 4.362 3.960 -0.007 0.000 0.282 368 G HA3 0.406 4.362 3.960 -0.007 0.000 0.282 368 G C 0.086 175.167 174.900 0.301 0.000 1.281 368 G CA -0.149 45.127 45.100 0.293 0.000 0.877 368 G HN 0.578 nan 8.290 nan 0.000 0.494 369 G N -1.119 107.762 108.800 0.136 0.000 2.556 369 G HA2 0.467 4.423 3.960 -0.007 0.000 0.283 369 G HA3 0.467 4.423 3.960 -0.007 0.000 0.283 369 G C 1.432 176.270 174.900 -0.103 0.000 1.177 369 G CA 1.701 46.847 45.100 0.078 0.000 0.978 369 G HN 3.019 nan 8.290 nan 0.000 0.554 370 G N -2.421 106.396 108.800 0.027 0.000 2.356 370 G HA2 0.632 4.588 3.960 -0.007 0.000 0.266 370 G HA3 0.632 4.588 3.960 -0.007 0.000 0.266 370 G C 0.443 175.435 174.900 0.154 0.000 1.312 370 G CA 0.750 45.827 45.100 -0.038 0.000 0.922 370 G HN 2.301 nan 8.290 nan 0.000 0.480 371 G N -0.262 108.605 108.800 0.111 0.000 2.599 371 G HA2 0.512 4.468 3.960 -0.007 0.000 0.264 371 G HA3 0.512 4.468 3.960 -0.007 0.000 0.264 371 G C -1.046 174.083 174.900 0.381 0.000 1.200 371 G CA -0.202 45.022 45.100 0.208 0.000 0.896 371 G HN 0.407 nan 8.290 nan 0.000 0.536 372 P HA -0.065 nan 4.420 nan 0.000 0.218 372 P C 1.990 179.510 177.300 0.368 0.000 1.148 372 P CA 1.586 65.004 63.100 0.531 0.000 0.822 372 P CB 0.129 32.041 31.700 0.354 0.000 0.784 373 G N 0.301 109.222 108.800 0.202 0.000 2.471 373 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.219 373 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.219 373 G C 1.179 176.083 174.900 0.008 0.000 1.125 373 G CA 0.674 45.829 45.100 0.092 0.000 0.775 373 G HN 0.356 nan 8.290 nan 0.000 0.548 374 I N -2.942 117.604 120.570 -0.040 0.000 3.578 374 I HA 0.418 4.584 4.170 -0.007 0.000 0.295 374 I C 0.433 176.353 176.117 -0.329 0.000 1.280 374 I CA -1.490 59.674 61.300 -0.227 0.000 1.347 374 I CB -0.591 37.221 38.000 -0.313 0.000 1.051 374 I HN -0.126 nan 8.210 nan 0.000 0.460 375 F N 2.867 122.720 119.950 -0.161 0.000 2.399 375 F HA 0.447 4.970 4.527 -0.006 0.000 0.313 375 F C 0.702 176.397 175.800 -0.175 0.000 1.202 375 F CA -0.060 57.784 58.000 -0.260 0.000 1.192 375 F CB 0.287 39.006 39.000 -0.469 0.000 1.256 375 F HN 0.319 nan 8.300 nan 0.000 0.558 376 N N -2.060 116.680 118.700 0.066 0.000 3.127 376 N HA 0.331 5.067 4.740 -0.007 0.000 0.239 376 N C 0.061 175.582 175.510 0.018 0.000 1.407 376 N CA -0.520 52.529 53.050 -0.001 0.000 0.891 376 N CB 0.729 39.198 38.487 -0.029 0.000 1.447 376 N HN 0.523 nan 8.380 nan 0.000 0.507 377 G N -0.635 108.151 108.800 -0.023 0.000 2.498 377 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.219 377 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.219 377 G C 0.834 175.783 174.900 0.082 0.000 1.119 377 G CA 0.908 45.996 45.100 -0.019 0.000 0.766 377 G HN 0.700 nan 8.290 nan 0.000 0.552 378 N N -0.718 118.052 118.700 0.116 0.000 2.353 378 N HA -0.028 4.708 4.740 -0.007 0.000 0.185 378 N C 0.564 176.117 175.510 0.072 0.000 1.098 378 N CA -0.324 52.833 53.050 0.179 0.000 0.872 378 N CB -0.116 38.446 38.487 0.125 0.000 0.970 378 N HN 0.257 nan 8.380 nan 0.000 0.467 379 H N 0.502 119.562 119.070 -0.016 0.000 2.732 379 H HA -0.008 4.544 4.556 -0.007 0.000 0.351 379 H C 1.295 176.599 175.328 -0.041 0.000 1.090 379 H CA 0.018 56.045 56.048 -0.036 0.000 1.431 379 H CB 0.882 30.660 29.762 0.027 0.000 1.447 379 H HN 0.088 nan 8.280 nan 0.000 0.582 380 I N 5.041 125.634 120.570 0.038 0.000 2.335 380 I HA -0.248 3.918 4.170 -0.007 0.000 0.251 380 I C 1.964 178.236 176.117 0.258 0.000 1.129 380 I CA 1.109 62.449 61.300 0.066 0.000 1.402 380 I CB -0.232 37.752 38.000 -0.026 0.000 1.069 380 I HN 0.475 nan 8.210 nan 0.000 0.424 381 V N 0.035 120.206 119.914 0.429 0.000 2.591 381 V HA -0.124 3.992 4.120 -0.007 0.000 0.249 381 V C 1.719 177.994 176.094 0.302 0.000 1.053 381 V CA 1.943 64.449 62.300 0.344 0.000 1.068 381 V CB -1.096 30.881 31.823 0.258 0.000 0.689 381 V HN 0.684 nan 8.190 nan 0.000 0.462 382 T N -1.866 112.768 114.554 0.133 0.000 3.296 382 T HA 0.178 4.524 4.350 -0.007 0.000 0.285 382 T C 1.230 175.894 174.700 -0.060 0.000 1.014 382 T CA -0.334 61.758 62.100 -0.014 0.000 0.920 382 T CB -0.075 68.644 68.868 -0.247 0.000 1.143 382 T HN 0.606 nan 8.240 nan 0.000 0.522 383 R N -0.008 120.364 120.500 -0.213 0.000 2.276 383 R HA 0.188 4.523 4.340 -0.007 0.000 0.196 383 R C 1.414 177.562 176.300 -0.253 0.000 0.961 383 R CA 0.151 56.144 56.100 -0.177 0.000 1.024 383 R CB -0.567 29.672 30.300 -0.100 0.000 0.940 383 R HN 0.403 nan 8.270 nan 0.000 0.480 384 H N 0.771 119.890 119.070 0.082 0.000 2.403 384 H HA 0.062 4.614 4.556 -0.007 0.000 0.298 384 H C 0.642 176.002 175.328 0.053 0.000 1.059 384 H CA 0.890 56.981 56.048 0.073 0.000 1.363 384 H CB -0.010 29.789 29.762 0.063 0.000 1.410 384 H HN 0.138 nan 8.280 nan 0.000 0.528 385 S N 1.617 117.398 115.700 0.135 0.000 2.565 385 S HA 0.051 4.517 4.470 -0.007 0.000 0.276 385 S C 0.613 175.267 174.600 0.089 0.000 1.326 385 S CA -0.659 57.605 58.200 0.106 0.000 1.045 385 S CB 0.535 63.798 63.200 0.106 0.000 0.918 385 S HN 0.076 nan 8.310 nan 0.000 0.505 386 K N 3.575 124.065 120.400 0.149 0.000 3.006 386 K HA 0.263 4.579 4.320 -0.007 0.000 0.262 386 K C 1.107 177.752 176.600 0.076 0.000 1.289 386 K CA 0.487 56.854 56.287 0.134 0.000 1.245 386 K CB -0.394 32.228 32.500 0.204 0.000 1.614 386 K HN 1.009 nan 8.250 nan 0.000 0.322 387 G N 0.284 109.047 108.800 -0.062 0.000 2.184 387 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.206 387 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.206 387 G C 0.455 175.155 174.900 -0.334 0.000 0.995 387 G CA -0.508 44.441 45.100 -0.252 0.000 0.651 387 G HN 0.401 nan 8.290 nan 0.000 0.511 388 F N 0.950 120.852 119.950 -0.079 0.000 2.727 388 F HA 0.608 5.131 4.527 -0.006 0.000 0.302 388 F C 2.215 177.959 175.800 -0.094 0.000 1.097 388 F CA 1.015 58.956 58.000 -0.099 0.000 1.330 388 F CB 0.500 39.415 39.000 -0.142 0.000 1.084 388 F HN 0.340 nan 8.300 nan 0.000 0.578 389 A N -0.055 122.790 122.820 0.041 0.000 1.969 389 A HA 0.150 4.466 4.320 -0.007 0.000 0.205 389 A C 2.011 179.556 177.584 -0.065 0.000 1.364 389 A CA 0.220 52.254 52.037 -0.005 0.000 0.756 389 A CB -0.418 18.576 19.000 -0.009 0.000 0.988 389 A HN 0.073 nan 8.150 nan 0.000 0.490 390 I N 0.791 121.300 120.570 -0.102 0.000 2.248 390 I HA -0.159 4.007 4.170 -0.007 0.000 0.248 390 I C -0.736 175.327 176.117 -0.090 0.000 1.107 390 I CA 1.689 62.913 61.300 -0.127 0.000 1.373 390 I CB -1.990 35.935 38.000 -0.125 0.000 1.055 390 I HN 0.161 nan 8.210 nan 0.000 0.418 391 P HA -0.055 nan 4.420 nan 0.000 0.220 391 P C 1.931 179.206 177.300 -0.042 0.000 1.148 391 P CA 1.143 64.206 63.100 -0.062 0.000 0.803 391 P CB -0.027 31.628 31.700 -0.074 0.000 0.782 392 C N -1.639 117.638 119.300 -0.038 0.000 2.435 392 C HA -0.045 4.411 4.460 -0.007 0.000 0.279 392 C C 2.663 177.658 174.990 0.009 0.000 1.321 392 C CA 0.523 59.529 59.018 -0.020 0.000 1.752 392 C CB -1.429 26.300 27.740 -0.019 0.000 1.959 392 C HN 0.118 nan 8.230 nan 0.000 0.500 393 V N 1.681 121.595 119.914 0.000 0.000 2.343 393 V HA -0.200 3.916 4.120 -0.007 0.000 0.247 393 V C 2.755 178.864 176.094 0.025 0.000 1.051 393 V CA 2.197 64.515 62.300 0.031 0.000 1.036 393 V CB -1.307 30.472 31.823 -0.074 0.000 0.654 393 V HN 0.580 nan 8.190 nan 0.000 0.451 394 A N 0.149 122.966 122.820 -0.006 0.000 1.902 394 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 394 A C 2.441 180.031 177.584 0.011 0.000 1.181 394 A CA 2.114 54.151 52.037 0.000 0.000 0.623 394 A CB -0.775 18.215 19.000 -0.016 0.000 0.818 394 A HN 0.568 nan 8.150 nan 0.000 0.443 395 A N -0.116 122.707 122.820 0.006 0.000 1.877 395 A HA 0.146 4.462 4.320 -0.007 0.000 0.216 395 A C 2.520 180.115 177.584 0.018 0.000 1.186 395 A CA 2.172 54.214 52.037 0.007 0.000 0.620 395 A CB -1.052 17.945 19.000 -0.005 0.000 0.822 395 A HN 1.075 nan 8.150 nan 0.000 0.443 396 A N -1.225 121.613 122.820 0.030 0.000 1.933 396 A HA -0.094 4.222 4.320 -0.007 0.000 0.218 396 A C 2.155 179.768 177.584 0.048 0.000 1.175 396 A CA 1.919 53.982 52.037 0.043 0.000 0.628 396 A CB -0.438 18.603 19.000 0.069 0.000 0.814 396 A HN 0.415 nan 8.150 nan 0.000 0.444 397 M N -0.526 119.106 119.600 0.054 0.000 2.254 397 M HA -0.022 4.454 4.480 -0.007 0.000 0.265 397 M C 2.438 178.762 176.300 0.039 0.000 1.066 397 M CA 1.285 56.617 55.300 0.053 0.000 1.123 397 M CB -1.362 31.273 32.600 0.058 0.000 1.388 397 M HN 0.492 nan 8.290 nan 0.000 0.425 398 A N -0.064 122.776 122.820 0.032 0.000 1.972 398 A HA -0.103 4.213 4.320 -0.007 0.000 0.219 398 A C 2.131 179.730 177.584 0.025 0.000 1.169 398 A CA 1.184 53.238 52.037 0.028 0.000 0.635 398 A CB -0.766 18.248 19.000 0.025 0.000 0.810 398 A HN 0.483 nan 8.150 nan 0.000 0.446 399 L N -0.111 121.126 121.223 0.023 0.000 2.599 399 L HA 0.044 4.380 4.340 -0.007 0.000 0.230 399 L C 0.610 177.492 176.870 0.020 0.000 1.141 399 L CA -0.090 54.761 54.840 0.017 0.000 0.877 399 L CB -0.072 41.994 42.059 0.013 0.000 1.009 399 L HN 0.362 nan 8.230 nan 0.000 0.447 400 D N 0.606 121.022 120.400 0.027 0.000 2.351 400 D HA 0.119 4.755 4.640 -0.007 0.000 0.251 400 D C 0.524 176.837 176.300 0.021 0.000 1.137 400 D CA 0.134 54.150 54.000 0.027 0.000 0.879 400 D CB 2.050 42.871 40.800 0.036 0.000 1.181 400 D HN 0.107 nan 8.370 nan 0.000 0.448 401 A N 2.533 125.363 122.820 0.017 0.000 2.308 401 A HA 0.414 4.730 4.320 -0.007 0.000 0.217 401 A C 1.155 178.745 177.584 0.010 0.000 1.216 401 A CA 0.509 52.554 52.037 0.013 0.000 0.864 401 A CB 0.268 19.273 19.000 0.010 0.000 0.902 401 A HN 0.748 nan 8.150 nan 0.000 0.499 402 G N -1.114 107.692 108.800 0.011 0.000 2.223 402 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.200 402 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.200 402 G C 0.583 175.485 174.900 0.003 0.000 1.061 402 G CA 0.641 45.744 45.100 0.005 0.000 0.790 402 G HN 0.877 nan 8.290 nan 0.000 0.498 403 T N -2.576 111.984 114.554 0.010 0.000 3.081 403 T HA 0.308 4.654 4.350 -0.007 0.000 0.250 403 T C 0.691 175.397 174.700 0.011 0.000 1.100 403 T CA 0.444 62.550 62.100 0.010 0.000 1.038 403 T CB 0.426 69.303 68.868 0.016 0.000 0.962 403 T HN 0.216 nan 8.240 nan 0.000 0.516 404 Q N 0.533 120.341 119.800 0.014 0.000 2.256 404 Q HA 0.471 4.807 4.340 -0.007 0.000 0.257 404 Q C 0.556 176.545 176.000 -0.018 0.000 0.936 404 Q CA -0.447 55.371 55.803 0.026 0.000 0.903 404 Q CB 1.939 30.712 28.738 0.057 0.000 1.263 404 Q HN 0.239 nan 8.270 nan 0.000 0.440 405 M N 1.730 121.303 119.600 -0.045 0.000 2.193 405 M HA 0.062 4.537 4.480 -0.007 0.000 0.265 405 M C -0.074 175.993 176.300 -0.388 0.000 1.071 405 M CA 1.597 56.757 55.300 -0.233 0.000 1.140 405 M CB 0.236 32.649 32.600 -0.312 0.000 1.369 405 M HN 0.468 nan 8.290 nan 0.000 0.423 406 F N 1.479 121.427 119.950 -0.003 0.000 2.560 406 F HA 0.329 4.852 4.527 -0.007 0.000 0.338 406 F C 0.827 176.626 175.800 -0.001 0.000 1.201 406 F CA -0.627 57.369 58.000 -0.007 0.000 1.291 406 F CB -0.825 38.163 39.000 -0.020 0.000 1.627 406 F HN 0.097 nan 8.300 nan 0.000 0.588 407 S N 0.268 116.004 115.700 0.061 0.000 2.655 407 S HA 0.360 4.825 4.470 -0.007 0.000 0.265 407 S C -1.796 172.841 174.600 0.061 0.000 1.240 407 S CA -1.223 57.008 58.200 0.052 0.000 0.986 407 S CB 1.242 64.450 63.200 0.012 0.000 0.985 407 S HN 0.097 nan 8.310 nan 0.000 0.562 408 P HA 0.019 nan 4.420 nan 0.000 0.223 408 P C 0.775 178.108 177.300 0.056 0.000 1.151 408 P CA 0.966 64.105 63.100 0.064 0.000 0.787 408 P CB -0.059 31.676 31.700 0.059 0.000 0.788 409 E N -0.079 120.142 120.200 0.035 0.000 2.106 409 E HA -0.085 4.261 4.350 -0.007 0.000 0.192 409 E C 2.136 178.748 176.600 0.020 0.000 0.984 409 E CA 1.434 57.848 56.400 0.024 0.000 0.806 409 E CB -0.989 28.716 29.700 0.009 0.000 0.750 409 E HN 0.173 nan 8.360 nan 0.000 0.458 410 A N 0.287 123.115 122.820 0.014 0.000 1.898 410 A HA -0.101 4.215 4.320 -0.007 0.000 0.214 410 A C 2.321 179.943 177.584 0.062 0.000 1.183 410 A CA 1.856 53.897 52.037 0.007 0.000 0.622 410 A CB -0.623 18.342 19.000 -0.058 0.000 0.824 410 A HN 0.373 nan 8.150 nan 0.000 0.444 411 T N -5.157 109.456 114.554 0.098 0.000 3.014 411 T HA 0.203 4.549 4.350 -0.007 0.000 0.250 411 T C 0.940 175.731 174.700 0.152 0.000 1.060 411 T CA 0.988 63.167 62.100 0.132 0.000 1.040 411 T CB 0.248 69.194 68.868 0.129 0.000 0.971 411 T HN 0.144 nan 8.240 nan 0.000 0.497 412 S N 0.257 116.032 115.700 0.124 0.000 2.952 412 S HA 0.421 4.887 4.470 -0.007 0.000 0.251 412 S C 1.737 176.362 174.600 0.042 0.000 1.021 412 S CA -0.205 58.068 58.200 0.122 0.000 1.067 412 S CB 0.522 63.857 63.200 0.225 0.000 1.002 412 S HN 0.595 nan 8.310 nan 0.000 0.574 413 G N 1.786 110.609 108.800 0.039 0.000 2.422 413 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.218 413 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.218 413 G C 1.308 176.224 174.900 0.025 0.000 1.140 413 G CA 0.653 45.771 45.100 0.030 0.000 0.775 413 G HN 0.460 nan 8.290 nan 0.000 0.545 414 L N 0.736 121.968 121.223 0.015 0.000 2.072 414 L HA 0.183 4.518 4.340 -0.007 0.000 0.205 414 L C 2.595 179.494 176.870 0.048 0.000 1.079 414 L CA 1.205 56.059 54.840 0.022 0.000 0.752 414 L CB -0.394 41.671 42.059 0.009 0.000 0.906 414 L HN 0.232 nan 8.230 nan 0.000 0.436 415 I N -0.471 120.085 120.570 -0.023 0.000 2.226 415 I HA -0.308 3.857 4.170 -0.007 0.000 0.245 415 I C 2.551 178.730 176.117 0.104 0.000 1.100 415 I CA 1.370 62.649 61.300 -0.035 0.000 1.374 415 I CB -0.410 37.295 38.000 -0.491 0.000 1.057 415 I HN 0.343 nan 8.210 nan 0.000 0.413 416 K N 1.171 121.605 120.400 0.056 0.000 2.009 416 K HA -0.287 4.029 4.320 -0.007 0.000 0.210 416 K C 2.114 178.777 176.600 0.104 0.000 1.049 416 K CA 2.058 58.395 56.287 0.084 0.000 0.929 416 K CB -0.130 32.404 32.500 0.058 0.000 0.714 416 K HN 0.281 nan 8.250 nan 0.000 0.440 417 E N -0.204 120.045 120.200 0.082 0.000 2.106 417 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 417 E C 1.799 178.439 176.600 0.066 0.000 0.984 417 E CA 1.150 57.587 56.400 0.062 0.000 0.806 417 E CB 0.257 29.981 29.700 0.040 0.000 0.750 417 E HN 0.164 nan 8.360 nan 0.000 0.458 418 V N -0.113 119.860 119.914 0.098 0.000 2.374 418 V HA -0.116 4.000 4.120 -0.007 0.000 0.241 418 V C 1.803 177.921 176.094 0.039 0.000 1.034 418 V CA 1.232 63.554 62.300 0.036 0.000 1.037 418 V CB -0.431 31.393 31.823 0.001 0.000 0.682 418 V HN 0.246 nan 8.190 nan 0.000 0.463 419 F N 1.354 121.344 119.950 0.068 0.000 2.367 419 F HA -0.083 4.440 4.527 -0.007 0.000 0.298 419 F C 2.673 178.589 175.800 0.193 0.000 1.094 419 F CA 1.258 59.369 58.000 0.184 0.000 1.409 419 F CB -0.657 38.403 39.000 0.100 0.000 1.064 419 F HN 0.245 nan 8.300 nan 0.000 0.528 420 S N -0.749 115.104 115.700 0.255 0.000 2.507 420 S HA -0.143 4.323 4.470 -0.007 0.000 0.235 420 S C 1.712 176.365 174.600 0.087 0.000 0.988 420 S CA 0.494 58.793 58.200 0.166 0.000 0.944 420 S CB -0.347 62.924 63.200 0.118 0.000 0.762 420 S HN 0.326 nan 8.310 nan 0.000 0.526 421 Q N 0.967 120.793 119.800 0.044 0.000 2.291 421 Q HA 0.161 4.497 4.340 -0.007 0.000 0.205 421 Q C 0.387 176.335 176.000 -0.086 0.000 0.970 421 Q CA 0.470 56.258 55.803 -0.025 0.000 0.876 421 Q CB -0.483 28.223 28.738 -0.053 0.000 0.935 421 Q HN 0.505 nan 8.270 nan 0.000 0.455 422 V N 3.123 122.954 119.914 -0.137 0.000 2.389 422 V HA 0.007 4.123 4.120 -0.007 0.000 0.264 422 V C 0.868 176.786 176.094 -0.294 0.000 1.049 422 V CA -0.209 61.879 62.300 -0.354 0.000 0.932 422 V CB 1.167 32.489 31.823 -0.835 0.000 1.011 422 V HN 0.085 nan 8.190 nan 0.000 0.475 423 D N 3.369 123.602 120.400 -0.278 0.000 2.123 423 D HA -0.195 4.441 4.640 -0.007 0.000 0.196 423 D C 2.008 178.184 176.300 -0.207 0.000 0.992 423 D CA 1.754 55.648 54.000 -0.175 0.000 0.833 423 D CB 0.165 40.816 40.800 -0.249 0.000 0.954 423 D HN 0.881 nan 8.370 nan 0.000 0.455 424 E N -0.086 119.828 120.200 -0.477 0.000 2.274 424 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 424 E C 1.539 178.195 176.600 0.093 0.000 0.996 424 E CA 0.573 56.806 56.400 -0.279 0.000 0.840 424 E CB -0.329 29.155 29.700 -0.361 0.000 0.772 424 E HN 0.199 nan 8.360 nan 0.000 0.491 425 F N 1.540 121.483 119.950 -0.012 0.000 2.335 425 F HA 0.179 4.702 4.527 -0.007 0.000 0.296 425 F C 2.528 178.366 175.800 0.064 0.000 1.091 425 F CA 0.349 58.375 58.000 0.044 0.000 1.399 425 F CB -0.608 38.444 39.000 0.087 0.000 1.067 425 F HN 0.004 nan 8.300 nan 0.000 0.520 426 R N 0.620 121.263 120.500 0.238 0.000 2.100 426 R HA -0.014 4.322 4.340 -0.007 0.000 0.220 426 R C 0.078 176.473 176.300 0.159 0.000 1.091 426 R CA 1.119 57.325 56.100 0.177 0.000 0.986 426 R CB 0.064 30.442 30.300 0.130 0.000 0.888 426 R HN 0.197 nan 8.270 nan 0.000 0.444 427 E N 0.223 120.544 120.200 0.201 0.000 4.052 427 E HA 0.148 4.494 4.350 -0.007 0.000 0.219 427 E C -2.158 174.579 176.600 0.229 0.000 1.166 427 E CA -1.473 55.038 56.400 0.184 0.000 1.338 427 E CB 1.707 31.512 29.700 0.174 0.000 1.212 427 E HN 0.318 nan 8.360 nan 0.000 0.432 428 P HA -0.153 nan 4.420 nan 0.000 0.223 428 P C 1.415 178.785 177.300 0.116 0.000 1.151 428 P CA 0.527 63.743 63.100 0.193 0.000 0.787 428 P CB 0.449 32.232 31.700 0.139 0.000 0.788 429 L N 0.616 121.876 121.223 0.062 0.000 2.141 429 L HA -0.064 4.271 4.340 -0.007 0.000 0.209 429 L C 2.579 179.428 176.870 -0.033 0.000 1.094 429 L CA 1.880 56.730 54.840 0.016 0.000 0.763 429 L CB -1.070 40.998 42.059 0.015 0.000 0.908 429 L HN -0.190 nan 8.230 nan 0.000 0.437 430 K N -1.424 118.922 120.400 -0.090 0.000 2.002 430 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 430 K C 2.117 178.532 176.600 -0.308 0.000 1.048 430 K CA 2.110 58.238 56.287 -0.265 0.000 0.930 430 K CB -0.456 31.772 32.500 -0.453 0.000 0.714 430 K HN 0.350 nan 8.250 nan 0.000 0.438 431 Y N 0.413 120.707 120.300 -0.010 0.000 2.263 431 Y HA -0.121 4.425 4.550 -0.007 0.000 0.292 431 Y C 2.249 178.139 175.900 -0.016 0.000 1.130 431 Y CA 0.749 58.840 58.100 -0.016 0.000 1.179 431 Y CB -0.200 38.250 38.460 -0.017 0.000 0.998 431 Y HN -0.125 nan 8.280 nan 0.000 0.532 432 V N -1.276 118.699 119.914 0.103 0.000 2.453 432 V HA -0.205 3.911 4.120 -0.007 0.000 0.247 432 V C 2.148 178.246 176.094 0.007 0.000 1.048 432 V CA 1.268 63.598 62.300 0.051 0.000 1.049 432 V CB -0.632 31.213 31.823 0.038 0.000 0.672 432 V HN 0.217 nan 8.190 nan 0.000 0.457 433 V N -0.097 119.805 119.914 -0.021 0.000 2.358 433 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 433 V C 2.411 178.475 176.094 -0.049 0.000 1.047 433 V CA 1.960 64.234 62.300 -0.043 0.000 1.035 433 V CB -0.533 31.253 31.823 -0.063 0.000 0.658 433 V HN 0.609 nan 8.190 nan 0.000 0.452 434 E N 0.251 120.415 120.200 -0.060 0.000 2.085 434 E HA -0.222 4.124 4.350 -0.007 0.000 0.194 434 E C 2.291 178.881 176.600 -0.016 0.000 0.994 434 E CA 1.411 57.781 56.400 -0.051 0.000 0.801 434 E CB -0.323 29.337 29.700 -0.068 0.000 0.743 434 E HN 0.607 nan 8.360 nan 0.000 0.453 435 A N 1.242 124.067 122.820 0.009 0.000 1.930 435 A HA -0.027 4.289 4.320 -0.007 0.000 0.217 435 A C 2.347 179.930 177.584 -0.002 0.000 1.175 435 A CA 1.421 53.465 52.037 0.013 0.000 0.627 435 A CB -0.467 18.551 19.000 0.029 0.000 0.815 435 A HN 0.286 nan 8.150 nan 0.000 0.443 436 A N -0.008 122.806 122.820 -0.009 0.000 1.902 436 A HA 0.175 4.491 4.320 -0.007 0.000 0.217 436 A C 2.475 180.049 177.584 -0.017 0.000 1.181 436 A CA 1.958 53.987 52.037 -0.012 0.000 0.623 436 A CB -0.939 18.052 19.000 -0.016 0.000 0.818 436 A HN 1.008 nan 8.150 nan 0.000 0.443 437 A N -0.160 122.644 122.820 -0.027 0.000 1.930 437 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 437 A C 1.873 179.444 177.584 -0.022 0.000 1.175 437 A CA 1.569 53.588 52.037 -0.031 0.000 0.627 437 A CB -0.507 18.465 19.000 -0.046 0.000 0.815 437 A HN 0.641 nan 8.150 nan 0.000 0.443 438 E N -0.272 119.918 120.200 -0.017 0.000 2.110 438 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 438 E C 1.622 178.216 176.600 -0.009 0.000 0.988 438 E CA 1.472 57.865 56.400 -0.012 0.000 0.804 438 E CB -0.315 29.381 29.700 -0.006 0.000 0.745 438 E HN 0.929 nan 8.360 nan 0.000 0.458 439 I N -1.092 119.473 120.570 -0.008 0.000 3.904 439 I HA 0.102 4.268 4.170 -0.007 0.000 0.333 439 I C 1.767 177.882 176.117 -0.004 0.000 1.361 439 I CA -0.201 61.096 61.300 -0.006 0.000 1.116 439 I CB 0.090 38.087 38.000 -0.006 0.000 1.028 439 I HN -0.111 nan 8.210 nan 0.000 0.398 440 K N 1.348 121.745 120.400 -0.005 0.000 2.152 440 K HA -0.133 4.183 4.320 -0.007 0.000 0.206 440 K C 0.616 177.217 176.600 0.002 0.000 1.048 440 K CA 2.028 58.314 56.287 -0.002 0.000 0.933 440 K CB -0.665 31.831 32.500 -0.007 0.000 0.721 440 K HN 0.408 nan 8.250 nan 0.000 0.447 441 N N 0.813 119.513 118.700 -0.001 0.000 2.279 441 N HA 0.051 4.786 4.740 -0.007 0.000 0.226 441 N C -0.325 175.185 175.510 -0.000 0.000 1.126 441 N CA -0.074 52.977 53.050 0.000 0.000 0.846 441 N CB 0.803 39.289 38.487 -0.001 0.000 1.050 441 N HN 0.348 nan 8.380 nan 0.000 0.502 442 E N -0.210 119.990 120.200 -0.001 0.000 2.583 442 E HA 0.165 4.511 4.350 -0.007 0.000 0.213 442 E C -0.035 176.564 176.600 -0.002 0.000 0.989 442 E CA -0.007 56.392 56.400 -0.002 0.000 0.991 442 E CB 1.140 30.838 29.700 -0.004 0.000 1.040 442 E HN 0.207 nan 8.360 nan 0.000 0.481 443 I N 0.000 120.571 120.570 0.002 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 443 I CA 0.000 61.302 61.300 0.003 0.000 1.566 443 I CB 0.000 38.008 38.000 0.014 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494