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 3m30_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 0.000 177.500 177.584 -0.139 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 0.012 120.224 120.400 -0.313 0.000 2.296 3 K HA 0.137 4.453 4.320 -0.007 0.000 0.200 3 K C -0.572 175.659 176.600 -0.615 0.000 1.048 3 K CA 1.252 57.201 56.287 -0.563 0.000 0.966 3 K CB -0.064 31.837 32.500 -0.998 0.000 0.754 3 K HN 0.544 nan 8.250 nan 0.000 0.466 4 F N 0.081 120.068 119.950 0.062 0.000 2.579 4 F HA 0.258 4.780 4.527 -0.007 0.000 0.324 4 F C 1.093 176.930 175.800 0.061 0.000 1.058 4 F CA -1.206 56.834 58.000 0.067 0.000 0.944 4 F CB 1.306 40.358 39.000 0.087 0.000 1.245 4 F HN -0.222 nan 8.300 nan 0.000 0.477 5 E N -0.382 119.971 120.200 0.255 0.000 2.447 5 E HA 0.025 4.371 4.350 -0.007 0.000 0.195 5 E C -0.701 175.992 176.600 0.155 0.000 1.028 5 E CA 0.133 56.626 56.400 0.155 0.000 0.876 5 E CB 0.076 29.851 29.700 0.124 0.000 0.885 5 E HN 0.644 nan 8.360 nan 0.000 0.500 6 D N 1.322 121.838 120.400 0.193 0.000 2.372 6 D HA 0.123 4.759 4.640 -0.007 0.000 0.243 6 D C -0.178 176.212 176.300 0.150 0.000 1.121 6 D CA 0.561 54.661 54.000 0.167 0.000 0.898 6 D CB 0.850 41.761 40.800 0.184 0.000 1.202 6 D HN -0.178 nan 8.370 nan 0.000 0.428 7 K N 0.306 120.787 120.400 0.135 0.000 2.385 7 K HA 0.698 5.013 4.320 -0.007 0.000 0.248 7 K C -1.168 175.501 176.600 0.115 0.000 0.955 7 K CA -1.113 55.239 56.287 0.108 0.000 0.816 7 K CB 2.313 34.862 32.500 0.082 0.000 1.250 7 K HN 0.309 nan 8.250 nan 0.000 0.434 8 V N -1.900 118.056 119.914 0.070 0.000 2.962 8 V HA 0.495 4.611 4.120 -0.007 0.000 0.313 8 V C -1.081 175.027 176.094 0.022 0.000 1.099 8 V CA -1.100 61.224 62.300 0.039 0.000 0.971 8 V CB 2.025 33.803 31.823 -0.075 0.000 1.028 8 V HN 0.580 nan 8.190 nan 0.000 0.430 9 D N 2.922 123.352 120.400 0.050 0.000 2.256 9 D HA 0.613 5.248 4.640 -0.007 0.000 0.250 9 D C -0.391 175.932 176.300 0.040 0.000 1.093 9 D CA 0.143 54.166 54.000 0.039 0.000 0.882 9 D CB 1.904 42.784 40.800 0.133 0.000 1.185 9 D HN 0.563 nan 8.370 nan 0.000 0.437 10 L N 2.198 123.358 121.223 -0.105 0.000 2.317 10 L HA 0.440 4.775 4.340 -0.007 0.000 0.281 10 L C -0.650 176.065 176.870 -0.259 0.000 1.024 10 L CA -0.875 53.920 54.840 -0.074 0.000 0.810 10 L CB 0.768 42.777 42.059 -0.084 0.000 1.240 10 L HN 0.280 nan 8.230 nan 0.000 0.427 11 Y N -0.235 119.995 120.300 -0.116 0.000 2.630 11 Y HA 0.348 4.894 4.550 -0.007 0.000 0.337 11 Y C 0.047 175.866 175.900 -0.135 0.000 1.051 11 Y CA -1.043 56.972 58.100 -0.141 0.000 1.121 11 Y CB 1.457 39.807 38.460 -0.183 0.000 1.299 11 Y HN 0.633 nan 8.280 nan 0.000 0.498 12 D N -1.283 119.113 120.400 -0.006 0.000 2.529 12 D HA 0.086 4.722 4.640 -0.007 0.000 0.273 12 D C 0.315 176.596 176.300 -0.032 0.000 1.197 12 D CA -0.514 53.461 54.000 -0.041 0.000 1.070 12 D CB 0.314 41.072 40.800 -0.072 0.000 1.134 12 D HN 0.577 nan 8.370 nan 0.000 0.590 13 D N -1.484 118.907 120.400 -0.014 0.000 2.378 13 D HA -0.099 4.537 4.640 -0.007 0.000 0.227 13 D C 0.872 177.212 176.300 0.067 0.000 1.012 13 D CA 0.376 54.396 54.000 0.034 0.000 0.905 13 D CB -0.199 40.625 40.800 0.040 0.000 0.895 13 D HN 0.361 nan 8.370 nan 0.000 0.532 14 R N -0.808 119.687 120.500 -0.009 0.000 2.432 14 R HA 0.348 4.684 4.340 -0.007 0.000 0.260 14 R C 1.057 177.176 176.300 -0.302 0.000 0.935 14 R CA 0.331 56.438 56.100 0.011 0.000 1.080 14 R CB 0.662 30.969 30.300 0.012 0.000 1.155 14 R HN 0.198 nan 8.270 nan 0.000 0.531 15 G N 1.319 109.757 108.800 -0.603 0.000 2.137 15 G HA2 -0.234 3.721 3.960 -0.007 0.000 0.237 15 G HA3 -0.234 3.721 3.960 -0.007 0.000 0.237 15 G C -0.519 174.112 174.900 -0.448 0.000 1.002 15 G CA -0.346 43.985 45.100 -1.282 0.000 0.702 15 G HN 0.244 nan 8.290 nan 0.000 0.515 16 N N -0.133 118.475 118.700 -0.154 0.000 2.430 16 N HA 0.510 5.246 4.740 -0.007 0.000 0.292 16 N C 0.236 175.709 175.510 -0.061 0.000 1.051 16 N CA -0.665 52.364 53.050 -0.036 0.000 0.917 16 N CB 1.795 40.238 38.487 -0.073 0.000 1.164 16 N HN 0.281 nan 8.380 nan 0.000 0.484 17 L N 2.317 123.401 121.223 -0.231 0.000 2.525 17 L HA -0.010 4.326 4.340 -0.007 0.000 0.278 17 L C 0.698 177.329 176.870 -0.399 0.000 1.218 17 L CA 0.546 54.979 54.840 -0.679 0.000 0.878 17 L CB 0.602 42.362 42.059 -0.497 0.000 1.127 17 L HN 0.397 nan 8.230 nan 0.000 0.492 18 V N 2.174 121.841 119.914 -0.412 0.000 2.854 18 V HA 0.325 4.441 4.120 -0.007 0.000 0.236 18 V C -0.021 175.949 176.094 -0.206 0.000 1.157 18 V CA 0.420 62.578 62.300 -0.236 0.000 1.187 18 V CB 0.199 31.913 31.823 -0.182 0.000 0.949 18 V HN 0.835 nan 8.190 nan 0.000 0.488 19 E N 0.394 120.457 120.200 -0.228 0.000 2.304 19 E HA 0.369 4.715 4.350 -0.007 0.000 0.277 19 E C -0.850 175.658 176.600 -0.154 0.000 0.898 19 E CA -0.521 55.786 56.400 -0.154 0.000 0.764 19 E CB 1.664 31.302 29.700 -0.103 0.000 1.216 19 E HN 0.600 nan 8.360 nan 0.000 0.419 20 E N 3.414 123.547 120.200 -0.111 0.000 2.283 20 E HA 0.349 4.695 4.350 -0.007 0.000 0.267 20 E C -0.583 175.997 176.600 -0.033 0.000 1.045 20 E CA -0.741 55.614 56.400 -0.076 0.000 0.884 20 E CB 0.847 30.516 29.700 -0.053 0.000 1.106 20 E HN 0.272 nan 8.360 nan 0.000 0.408 21 Q N -0.422 119.375 119.800 -0.004 0.000 2.453 21 Q HA -0.129 4.207 4.340 -0.007 0.000 0.330 21 Q C -1.013 174.996 176.000 0.014 0.000 1.417 21 Q CA 0.535 56.350 55.803 0.019 0.000 0.902 21 Q CB -1.856 26.896 28.738 0.023 0.000 1.154 21 Q HN 0.488 nan 8.270 nan 0.000 0.395 22 V N 1.243 121.162 119.914 0.008 0.000 2.509 22 V HA 0.287 4.403 4.120 -0.007 0.000 0.284 22 V C -1.730 174.384 176.094 0.033 0.000 1.047 22 V CA -1.444 60.862 62.300 0.009 0.000 0.952 22 V CB 1.451 33.269 31.823 -0.009 0.000 0.988 22 V HN 0.167 nan 8.190 nan 0.000 0.469 23 P HA 0.035 nan 4.420 nan 0.000 0.268 23 P C 0.651 177.998 177.300 0.078 0.000 1.205 23 P CA -0.191 62.949 63.100 0.066 0.000 0.771 23 P CB 0.609 32.344 31.700 0.058 0.000 0.858 24 L N 4.109 125.403 121.223 0.119 0.000 2.042 24 L HA -0.203 4.132 4.340 -0.007 0.000 0.210 24 L C 1.611 178.562 176.870 0.134 0.000 1.076 24 L CA 2.042 56.962 54.840 0.134 0.000 0.749 24 L CB -1.110 41.063 42.059 0.190 0.000 0.893 24 L HN 0.392 nan 8.230 nan 0.000 0.432 25 E N -0.744 119.550 120.200 0.157 0.000 2.478 25 E HA -0.051 4.295 4.350 -0.007 0.000 0.198 25 E C 1.999 178.634 176.600 0.059 0.000 1.046 25 E CA 0.529 57.009 56.400 0.133 0.000 0.870 25 E CB -0.180 29.599 29.700 0.130 0.000 0.818 25 E HN 0.646 nan 8.360 nan 0.000 0.527 26 A N 0.434 123.280 122.820 0.044 0.000 2.168 26 A HA -0.049 4.266 4.320 -0.007 0.000 0.215 26 A C 1.799 179.385 177.584 0.003 0.000 1.152 26 A CA 0.668 52.715 52.037 0.015 0.000 0.716 26 A CB -0.078 18.929 19.000 0.011 0.000 0.794 26 A HN 0.197 nan 8.150 nan 0.000 0.465 27 L N -0.543 120.688 121.223 0.013 0.000 2.640 27 L HA 0.133 4.468 4.340 -0.007 0.000 0.230 27 L C 1.078 177.937 176.870 -0.019 0.000 1.123 27 L CA -0.165 54.673 54.840 -0.002 0.000 0.900 27 L CB 0.240 42.303 42.059 0.007 0.000 1.146 27 L HN 0.305 nan 8.230 nan 0.000 0.484 28 S N 0.482 116.164 115.700 -0.029 0.000 2.549 28 S HA 0.137 4.603 4.470 -0.007 0.000 0.279 28 S C -1.377 173.084 174.600 -0.232 0.000 1.321 28 S CA -1.152 56.973 58.200 -0.125 0.000 1.054 28 S CB 1.078 64.216 63.200 -0.103 0.000 0.899 28 S HN -0.055 nan 8.310 nan 0.000 0.497 29 P HA -0.108 nan 4.420 nan 0.000 0.217 29 P C 1.011 178.114 177.300 -0.329 0.000 1.148 29 P CA 1.220 64.110 63.100 -0.350 0.000 0.828 29 P CB 0.034 31.456 31.700 -0.462 0.000 0.783 30 L N -1.923 119.033 121.223 -0.445 0.000 2.465 30 L HA -0.039 4.297 4.340 -0.007 0.000 0.224 30 L C 2.023 178.815 176.870 -0.131 0.000 1.145 30 L CA 0.962 55.652 54.840 -0.250 0.000 0.834 30 L CB -0.285 41.649 42.059 -0.208 0.000 0.944 30 L HN -0.030 nan 8.230 nan 0.000 0.451 31 R N -1.771 118.657 120.500 -0.120 0.000 2.492 31 R HA 0.173 4.508 4.340 -0.007 0.000 0.219 31 R C 0.513 176.783 176.300 -0.050 0.000 0.886 31 R CA -0.048 56.015 56.100 -0.062 0.000 1.003 31 R CB -0.323 29.953 30.300 -0.040 0.000 1.345 31 R HN 0.127 nan 8.270 nan 0.000 0.631 32 N N 3.367 122.032 118.700 -0.059 0.000 2.458 32 N HA 0.083 4.818 4.740 -0.007 0.000 0.270 32 N C -1.941 173.551 175.510 -0.029 0.000 1.102 32 N CA -1.397 51.631 53.050 -0.036 0.000 0.967 32 N CB 2.050 40.515 38.487 -0.036 0.000 1.078 32 N HN -0.174 nan 8.380 nan 0.000 0.471 33 P HA 0.016 nan 4.420 nan 0.000 0.221 33 P C 0.778 178.073 177.300 -0.008 0.000 1.150 33 P CA 0.728 63.820 63.100 -0.014 0.000 0.800 33 P CB 0.225 31.919 31.700 -0.009 0.000 0.787 34 A N -0.229 122.596 122.820 0.008 0.000 1.898 34 A HA -0.128 4.187 4.320 -0.007 0.000 0.216 34 A C 2.191 179.786 177.584 0.018 0.000 1.181 34 A CA 1.175 53.227 52.037 0.024 0.000 0.620 34 A CB -1.505 17.541 19.000 0.077 0.000 0.819 34 A HN 0.089 nan 8.150 nan 0.000 0.442 35 I N -0.371 120.201 120.570 0.004 0.000 2.163 35 I HA -0.293 3.873 4.170 -0.007 0.000 0.243 35 I C 2.546 178.655 176.117 -0.014 0.000 1.085 35 I CA 1.918 63.214 61.300 -0.008 0.000 1.347 35 I CB -0.313 37.663 38.000 -0.039 0.000 1.044 35 I HN 0.392 nan 8.210 nan 0.000 0.408 36 K N 0.671 121.056 120.400 -0.025 0.000 2.044 36 K HA -0.255 4.060 4.320 -0.007 0.000 0.210 36 K C 2.369 178.962 176.600 -0.012 0.000 1.049 36 K CA 2.068 58.341 56.287 -0.024 0.000 0.927 36 K CB -0.164 32.321 32.500 -0.025 0.000 0.713 36 K HN 0.149 nan 8.250 nan 0.000 0.443 37 S N 0.322 116.014 115.700 -0.012 0.000 2.382 37 S HA -0.091 4.375 4.470 -0.007 0.000 0.228 37 S C 1.909 176.523 174.600 0.024 0.000 1.027 37 S CA 1.161 59.348 58.200 -0.022 0.000 0.991 37 S CB -0.233 62.933 63.200 -0.056 0.000 0.823 37 S HN 0.358 nan 8.310 nan 0.000 0.469 38 I N 0.891 121.500 120.570 0.065 0.000 2.252 38 I HA -0.113 4.053 4.170 -0.007 0.000 0.245 38 I C 2.254 178.460 176.117 0.148 0.000 1.102 38 I CA 0.830 62.250 61.300 0.199 0.000 1.385 38 I CB -0.297 37.800 38.000 0.162 0.000 1.064 38 I HN 0.193 nan 8.210 nan 0.000 0.414 39 V N 0.324 120.261 119.914 0.039 0.000 2.307 39 V HA -0.283 3.833 4.120 -0.007 0.000 0.245 39 V C 2.401 178.474 176.094 -0.036 0.000 1.045 39 V CA 1.766 64.055 62.300 -0.020 0.000 1.024 39 V CB -0.749 31.052 31.823 -0.037 0.000 0.651 39 V HN 0.456 nan 8.190 nan 0.000 0.449 40 Q N 0.096 119.877 119.800 -0.032 0.000 2.135 40 Q HA -0.159 4.177 4.340 -0.007 0.000 0.204 40 Q C 2.373 178.323 176.000 -0.084 0.000 0.981 40 Q CA 1.689 57.442 55.803 -0.084 0.000 0.856 40 Q CB -0.549 28.155 28.738 -0.055 0.000 0.902 40 Q HN 0.734 nan 8.270 nan 0.000 0.425 41 G N 1.304 110.140 108.800 0.060 0.000 2.421 41 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.216 41 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.216 41 G C 1.426 176.499 174.900 0.288 0.000 1.171 41 G CA 0.441 45.682 45.100 0.235 0.000 0.775 41 G HN 0.171 nan 8.290 nan 0.000 0.543 42 I N 0.939 121.572 120.570 0.105 0.000 2.286 42 I HA -0.126 4.039 4.170 -0.007 0.000 0.248 42 I C 2.621 178.683 176.117 -0.092 0.000 1.115 42 I CA 1.317 62.546 61.300 -0.117 0.000 1.392 42 I CB -0.697 37.164 38.000 -0.231 0.000 1.065 42 I HN 0.249 nan 8.210 nan 0.000 0.418 43 K N 0.595 120.894 120.400 -0.167 0.000 2.097 43 K HA -0.149 4.166 4.320 -0.007 0.000 0.206 43 K C 1.872 178.268 176.600 -0.339 0.000 1.049 43 K CA 1.200 57.334 56.287 -0.256 0.000 0.933 43 K CB -0.105 32.164 32.500 -0.386 0.000 0.717 43 K HN 0.426 nan 8.250 nan 0.000 0.442 44 R N 0.110 120.395 120.500 -0.358 0.000 2.397 44 R HA 0.136 4.471 4.340 -0.007 0.000 0.241 44 R C -0.392 175.914 176.300 0.010 0.000 0.914 44 R CA 0.009 55.923 56.100 -0.309 0.000 1.071 44 R CB 0.445 30.520 30.300 -0.376 0.000 1.116 44 R HN -0.194 nan 8.270 nan 0.000 0.524 45 T N 1.452 116.029 114.554 0.038 0.000 2.795 45 T HA 0.465 4.811 4.350 -0.007 0.000 0.282 45 T C -0.793 173.947 174.700 0.066 0.000 0.980 45 T CA -0.361 61.726 62.100 -0.021 0.000 1.012 45 T CB 2.169 70.942 68.868 -0.158 0.000 0.936 45 T HN -0.061 nan 8.240 nan 0.000 0.457 46 V N 2.056 121.963 119.914 -0.011 0.000 2.709 46 V HA 0.724 4.840 4.120 -0.007 0.000 0.308 46 V C -0.082 176.005 176.094 -0.013 0.000 1.062 46 V CA -1.249 61.094 62.300 0.072 0.000 0.901 46 V CB 1.881 33.741 31.823 0.063 0.000 1.003 46 V HN 1.066 nan 8.190 nan 0.000 0.425 47 A N 4.183 127.056 122.820 0.087 0.000 2.289 47 A HA 0.750 5.065 4.320 -0.007 0.000 0.298 47 A C -0.520 177.027 177.584 -0.062 0.000 1.208 47 A CA -0.346 51.705 52.037 0.023 0.000 0.845 47 A CB 0.738 19.824 19.000 0.144 0.000 1.125 47 A HN 0.733 nan 8.150 nan 0.000 0.517 48 V N 3.712 123.531 119.914 -0.158 0.000 2.384 48 V HA 0.226 4.342 4.120 -0.007 0.000 0.287 48 V C -0.007 175.971 176.094 -0.193 0.000 1.020 48 V CA -0.779 61.357 62.300 -0.274 0.000 0.850 48 V CB 1.466 32.916 31.823 -0.622 0.000 0.987 48 V HN 0.888 nan 8.190 nan 0.000 0.436 49 N N 4.748 123.368 118.700 -0.132 0.000 2.767 49 N HA 0.301 5.037 4.740 -0.007 0.000 0.238 49 N C 0.836 176.303 175.510 -0.071 0.000 1.083 49 N CA -0.131 52.873 53.050 -0.076 0.000 0.964 49 N CB 0.608 39.072 38.487 -0.039 0.000 1.252 49 N HN 0.656 nan 8.380 nan 0.000 0.512 50 L N 1.157 122.339 121.223 -0.069 0.000 2.046 50 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 50 L C 2.174 179.047 176.870 0.005 0.000 1.077 50 L CA 1.170 55.998 54.840 -0.021 0.000 0.747 50 L CB -0.212 41.859 42.059 0.019 0.000 0.896 50 L HN 0.585 nan 8.230 nan 0.000 0.432 51 E N 0.387 120.588 120.200 0.002 0.000 2.085 51 E HA -0.212 4.133 4.350 -0.007 0.000 0.194 51 E C 2.161 178.762 176.600 0.000 0.000 0.994 51 E CA 1.354 57.757 56.400 0.005 0.000 0.801 51 E CB -0.171 29.532 29.700 0.004 0.000 0.743 51 E HN 0.466 nan 8.360 nan 0.000 0.453 52 G N 0.922 109.718 108.800 -0.006 0.000 2.408 52 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 52 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 52 G C 1.575 176.475 174.900 -0.001 0.000 1.150 52 G CA 0.734 45.832 45.100 -0.003 0.000 0.776 52 G HN 0.249 nan 8.290 nan 0.000 0.542 53 I N 0.455 121.023 120.570 -0.003 0.000 2.226 53 I HA -0.158 4.007 4.170 -0.007 0.000 0.245 53 I C 2.624 178.745 176.117 0.006 0.000 1.100 53 I CA 1.521 62.825 61.300 0.007 0.000 1.374 53 I CB -0.165 37.846 38.000 0.018 0.000 1.057 53 I HN 0.272 nan 8.210 nan 0.000 0.413 54 E N 1.063 121.265 120.200 0.005 0.000 2.106 54 E HA -0.224 4.122 4.350 -0.007 0.000 0.192 54 E C 1.879 178.468 176.600 -0.018 0.000 0.984 54 E CA 1.191 57.584 56.400 -0.012 0.000 0.806 54 E CB 0.101 29.798 29.700 -0.005 0.000 0.750 54 E HN 0.437 nan 8.360 nan 0.000 0.458 55 N N 0.534 119.229 118.700 -0.008 0.000 2.216 55 N HA -0.098 4.638 4.740 -0.007 0.000 0.183 55 N C 1.628 177.135 175.510 -0.006 0.000 1.017 55 N CA 1.197 54.242 53.050 -0.008 0.000 0.861 55 N CB -0.416 38.069 38.487 -0.003 0.000 0.986 55 N HN 0.225 nan 8.380 nan 0.000 0.428 56 A N 1.346 124.165 122.820 -0.001 0.000 1.908 56 A HA -0.077 4.239 4.320 -0.007 0.000 0.218 56 A C 2.374 179.957 177.584 -0.001 0.000 1.181 56 A CA 0.977 53.016 52.037 0.003 0.000 0.627 56 A CB -0.786 18.220 19.000 0.010 0.000 0.818 56 A HN 0.205 nan 8.150 nan 0.000 0.445 57 L N -0.788 120.431 121.223 -0.007 0.000 2.017 57 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 57 L C 2.608 179.464 176.870 -0.023 0.000 1.073 57 L CA 1.875 56.705 54.840 -0.016 0.000 0.745 57 L CB -0.446 41.595 42.059 -0.030 0.000 0.894 57 L HN 0.344 nan 8.230 nan 0.000 0.432 58 K N -0.622 119.761 120.400 -0.030 0.000 2.152 58 K HA -0.161 4.154 4.320 -0.007 0.000 0.206 58 K C 1.856 178.445 176.600 -0.018 0.000 1.048 58 K CA 1.910 58.179 56.287 -0.030 0.000 0.933 58 K CB -0.193 32.288 32.500 -0.031 0.000 0.721 58 K HN 0.500 nan 8.250 nan 0.000 0.447 59 T N -3.315 111.232 114.554 -0.011 0.000 3.040 59 T HA 0.369 4.715 4.350 -0.007 0.000 0.250 59 T C 0.939 175.638 174.700 -0.002 0.000 1.058 59 T CA 0.278 62.374 62.100 -0.005 0.000 0.988 59 T CB 0.545 69.412 68.868 -0.002 0.000 0.993 59 T HN 0.159 nan 8.240 nan 0.000 0.519 60 A N 0.956 123.775 122.820 -0.001 0.000 2.816 60 A HA -0.208 4.108 4.320 -0.007 0.000 0.270 60 A C 0.386 177.975 177.584 0.008 0.000 1.413 60 A CA 1.186 53.226 52.037 0.004 0.000 0.866 60 A CB -2.555 16.448 19.000 0.005 0.000 1.032 60 A HN 0.654 nan 8.150 nan 0.000 0.642 61 K N 0.300 120.705 120.400 0.008 0.000 2.206 61 K HA 0.461 4.777 4.320 -0.007 0.000 0.268 61 K C -0.040 176.570 176.600 0.016 0.000 1.111 61 K CA 0.393 56.687 56.287 0.012 0.000 0.955 61 K CB 0.831 33.337 32.500 0.010 0.000 1.406 61 K HN 0.795 nan 8.250 nan 0.000 0.427 62 V N -1.891 118.035 119.914 0.020 0.000 3.078 62 V HA 0.859 4.974 4.120 -0.007 0.000 0.311 62 V C 0.685 176.797 176.094 0.031 0.000 1.138 62 V CA -0.443 61.873 62.300 0.027 0.000 1.007 62 V CB 1.563 33.403 31.823 0.028 0.000 1.045 62 V HN 0.731 nan 8.190 nan 0.000 0.432 63 G N -0.145 108.679 108.800 0.040 0.000 2.176 63 G HA2 0.421 4.377 3.960 -0.007 0.000 0.232 63 G HA3 0.421 4.377 3.960 -0.007 0.000 0.232 63 G C 1.225 176.150 174.900 0.042 0.000 0.986 63 G CA 0.264 45.391 45.100 0.044 0.000 0.643 63 G HN 3.082 nan 8.290 nan 0.000 0.522 64 G N -1.426 107.397 108.800 0.039 0.000 2.355 64 G HA2 0.442 4.398 3.960 -0.007 0.000 0.619 64 G HA3 0.442 4.398 3.960 -0.007 0.000 0.619 64 G C -2.895 172.022 174.900 0.028 0.000 1.337 64 G CA -0.080 45.041 45.100 0.035 0.000 0.993 64 G HN 0.669 nan 8.290 nan 0.000 0.599 65 P HA 0.379 nan 4.420 nan 0.000 0.261 65 P C 0.873 178.185 177.300 0.019 0.000 1.183 65 P CA 2.100 65.214 63.100 0.023 0.000 0.761 65 P CB 0.976 32.689 31.700 0.022 0.000 0.785 66 A N 1.531 124.362 122.820 0.018 0.000 3.396 66 A HA -0.240 4.076 4.320 -0.007 0.000 0.267 66 A C 0.728 178.320 177.584 0.014 0.000 1.139 66 A CA 0.987 53.033 52.037 0.014 0.000 1.115 66 A CB -2.447 16.561 19.000 0.013 0.000 1.133 66 A HN 0.560 nan 8.150 nan 0.000 0.920 67 C N 0.042 119.351 119.300 0.016 0.000 2.539 67 C HA 0.676 5.132 4.460 -0.007 0.000 0.392 67 C C 0.551 175.550 174.990 0.014 0.000 1.269 67 C CA 0.449 59.477 59.018 0.015 0.000 2.250 67 C CB 0.881 28.632 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 2.562 68 K HA 0.592 4.908 4.320 -0.007 0.000 0.267 68 K C -1.874 174.732 176.600 0.010 0.000 0.938 68 K CA -0.507 55.787 56.287 0.011 0.000 0.840 68 K CB 1.037 33.541 32.500 0.008 0.000 1.390 68 K HN 0.695 nan 8.250 nan 0.000 0.428 69 I N 4.869 125.445 120.570 0.010 0.000 2.405 69 I HA 0.272 4.438 4.170 -0.007 0.000 0.280 69 I C 0.054 176.175 176.117 0.007 0.000 1.027 69 I CA -0.732 60.574 61.300 0.010 0.000 1.161 69 I CB 1.348 39.355 38.000 0.012 0.000 1.300 69 I HN 0.517 nan 8.210 nan 0.000 0.463 70 M N 4.703 124.306 119.600 0.006 0.000 2.251 70 M HA 0.127 4.602 4.480 -0.007 0.000 0.343 70 M C 1.388 177.691 176.300 0.004 0.000 1.245 70 M CA 1.183 56.485 55.300 0.004 0.000 1.061 70 M CB 0.182 32.783 32.600 0.003 0.000 1.723 70 M HN 0.975 nan 8.290 nan 0.000 0.449 71 G N 1.901 110.703 108.800 0.002 0.000 2.213 71 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.236 71 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.236 71 G C 0.874 175.777 174.900 0.004 0.000 0.991 71 G CA -0.362 44.739 45.100 0.002 0.000 0.629 71 G HN 0.622 nan 8.290 nan 0.000 0.517 72 R N 0.820 121.324 120.500 0.007 0.000 2.334 72 R HA 0.227 4.563 4.340 -0.007 0.000 0.216 72 R C 0.377 176.681 176.300 0.006 0.000 0.905 72 R CA 0.141 56.247 56.100 0.011 0.000 1.064 72 R CB 0.126 30.435 30.300 0.015 0.000 1.046 72 R HN 0.572 nan 8.270 nan 0.000 0.508 73 E N 0.961 121.161 120.200 -0.000 0.000 2.481 73 E HA 0.055 4.401 4.350 -0.007 0.000 0.263 73 E C -0.394 176.197 176.600 -0.014 0.000 0.992 73 E CA 0.693 57.088 56.400 -0.008 0.000 0.938 73 E CB 0.438 30.131 29.700 -0.011 0.000 0.933 73 E HN 0.027 nan 8.360 nan 0.000 0.453 74 L N 2.380 123.586 121.223 -0.027 0.000 2.438 74 L HA 0.315 4.651 4.340 -0.007 0.000 0.270 74 L C -0.908 175.915 176.870 -0.078 0.000 0.972 74 L CA -0.900 53.913 54.840 -0.046 0.000 0.831 74 L CB 1.927 43.959 42.059 -0.044 0.000 1.273 74 L HN 0.424 nan 8.230 nan 0.000 0.405 75 D N 4.775 125.119 120.400 -0.093 0.000 2.473 75 D HA 0.492 5.127 4.640 -0.007 0.000 0.226 75 D C -1.080 175.099 176.300 -0.202 0.000 1.089 75 D CA 0.003 53.937 54.000 -0.111 0.000 0.883 75 D CB 0.606 41.363 40.800 -0.072 0.000 1.029 75 D HN 0.289 nan 8.370 nan 0.000 0.517 76 L N 2.382 123.428 121.223 -0.295 0.000 2.365 76 L HA 0.348 4.684 4.340 -0.007 0.000 0.273 76 L C 0.145 176.745 176.870 -0.450 0.000 1.000 76 L CA -1.029 53.434 54.840 -0.628 0.000 0.819 76 L CB 2.058 43.587 42.059 -0.885 0.000 1.284 76 L HN 0.146 nan 8.230 nan 0.000 0.418 77 D N 2.706 122.858 120.400 -0.414 0.000 2.713 77 D HA 0.193 4.829 4.640 -0.007 0.000 0.229 77 D C 1.024 177.444 176.300 0.200 0.000 1.136 77 D CA 0.153 54.138 54.000 -0.026 0.000 1.010 77 D CB 0.243 41.103 40.800 0.100 0.000 1.084 77 D HN 0.413 nan 8.370 nan 0.000 0.495 78 I N 0.288 120.929 120.570 0.117 0.000 2.202 78 I HA -0.232 3.933 4.170 -0.007 0.000 0.242 78 I C 2.262 178.494 176.117 0.191 0.000 1.091 78 I CA 0.505 61.965 61.300 0.267 0.000 1.368 78 I CB 0.093 38.187 38.000 0.157 0.000 1.058 78 I HN 0.146 nan 8.210 nan 0.000 0.410 79 V N 1.006 120.987 119.914 0.112 0.000 2.343 79 V HA -0.222 3.894 4.120 -0.007 0.000 0.247 79 V C 2.545 178.691 176.094 0.086 0.000 1.051 79 V CA 2.163 64.513 62.300 0.084 0.000 1.036 79 V CB -1.355 30.500 31.823 0.052 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 G N -0.032 108.825 108.800 0.094 0.000 2.448 80 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.219 80 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.219 80 G C 1.082 176.037 174.900 0.092 0.000 1.127 80 G CA 0.682 45.833 45.100 0.085 0.000 0.766 80 G HN 0.565 nan 8.290 nan 0.000 0.552 81 N N 0.499 119.278 118.700 0.131 0.000 2.328 81 N HA 0.265 5.000 4.740 -0.007 0.000 0.247 81 N C 1.839 177.388 175.510 0.066 0.000 1.165 81 N CA 0.436 53.536 53.050 0.083 0.000 0.873 81 N CB 0.927 39.453 38.487 0.065 0.000 1.125 81 N HN 0.249 nan 8.380 nan 0.000 0.513 82 A N 1.221 124.091 122.820 0.083 0.000 1.940 82 A HA -0.152 4.164 4.320 -0.007 0.000 0.219 82 A C 2.085 179.708 177.584 0.064 0.000 1.176 82 A CA 1.136 53.229 52.037 0.093 0.000 0.631 82 A CB -0.079 18.975 19.000 0.090 0.000 0.814 82 A HN 0.181 nan 8.150 nan 0.000 0.446 83 E N -0.350 119.871 120.200 0.035 0.000 2.058 83 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 83 E C 2.368 178.961 176.600 -0.011 0.000 0.997 83 E CA 1.469 57.878 56.400 0.015 0.000 0.801 83 E CB -0.461 29.242 29.700 0.005 0.000 0.746 83 E HN 0.590 nan 8.360 nan 0.000 0.450 84 S N 0.390 116.071 115.700 -0.031 0.000 2.368 84 S HA -0.078 4.388 4.470 -0.007 0.000 0.224 84 S C 2.128 176.674 174.600 -0.090 0.000 1.029 84 S CA 0.564 58.724 58.200 -0.067 0.000 0.988 84 S CB -0.142 63.001 63.200 -0.095 0.000 0.838 84 S HN 0.148 nan 8.310 nan 0.000 0.462 85 I N 1.602 122.130 120.570 -0.070 0.000 2.179 85 I HA -0.146 4.020 4.170 -0.007 0.000 0.242 85 I C 2.839 178.868 176.117 -0.146 0.000 1.088 85 I CA 1.154 62.403 61.300 -0.085 0.000 1.357 85 I CB -0.547 37.472 38.000 0.032 0.000 1.051 85 I HN 0.389 nan 8.210 nan 0.000 0.409 86 A N 0.688 123.487 122.820 -0.035 0.000 1.933 86 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 86 A C 2.512 180.022 177.584 -0.122 0.000 1.175 86 A CA 1.881 53.895 52.037 -0.040 0.000 0.628 86 A CB -0.788 18.285 19.000 0.121 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 A N -0.359 122.408 122.820 -0.087 0.000 1.930 87 A HA 0.229 4.545 4.320 -0.007 0.000 0.217 87 A C 2.433 179.941 177.584 -0.125 0.000 1.175 87 A CA 1.847 53.831 52.037 -0.087 0.000 0.627 87 A CB -0.802 18.160 19.000 -0.062 0.000 0.815 87 A HN 0.999 nan 8.150 nan 0.000 0.443 88 A N -0.303 122.423 122.820 -0.157 0.000 1.968 88 A HA 0.294 4.610 4.320 -0.007 0.000 0.217 88 A C 2.423 179.872 177.584 -0.225 0.000 1.169 88 A CA 1.628 53.565 52.037 -0.166 0.000 0.638 88 A CB -0.780 18.123 19.000 -0.162 0.000 0.812 88 A HN 0.924 nan 8.150 nan 0.000 0.446 89 A N 0.091 122.692 122.820 -0.365 0.000 1.930 89 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 89 A C 2.107 179.522 177.584 -0.282 0.000 1.175 89 A CA 1.879 53.613 52.037 -0.506 0.000 0.627 89 A CB -0.421 17.826 19.000 -1.255 0.000 0.815 89 A HN 0.540 nan 8.150 nan 0.000 0.443 90 K N 0.004 120.285 120.400 -0.199 0.000 2.057 90 K HA -0.184 4.132 4.320 -0.007 0.000 0.207 90 K C 1.828 178.381 176.600 -0.078 0.000 1.049 90 K CA 1.552 57.783 56.287 -0.093 0.000 0.931 90 K CB -0.205 32.261 32.500 -0.056 0.000 0.714 90 K HN 0.578 nan 8.250 nan 0.000 0.440 91 E N 0.257 120.402 120.200 -0.091 0.000 2.097 91 E HA -0.245 4.101 4.350 -0.007 0.000 0.196 91 E C 2.045 178.605 176.600 -0.067 0.000 1.000 91 E CA 1.733 58.090 56.400 -0.072 0.000 0.804 91 E CB -0.143 29.512 29.700 -0.075 0.000 0.740 91 E HN 0.477 nan 8.360 nan 0.000 0.454 92 M N -0.068 119.481 119.600 -0.085 0.000 2.288 92 M HA -0.043 4.433 4.480 -0.007 0.000 0.266 92 M C 2.264 178.534 176.300 -0.051 0.000 1.072 92 M CA 0.921 56.179 55.300 -0.070 0.000 1.132 92 M CB -0.001 32.548 32.600 -0.086 0.000 1.386 92 M HN 0.064 nan 8.290 nan 0.000 0.432 93 I N 0.166 120.708 120.570 -0.048 0.000 2.353 93 I HA -0.186 3.980 4.170 -0.007 0.000 0.248 93 I C 1.515 177.628 176.117 -0.008 0.000 1.119 93 I CA 0.392 61.683 61.300 -0.015 0.000 1.417 93 I CB -0.357 37.652 38.000 0.014 0.000 1.078 93 I HN 0.376 nan 8.210 nan 0.000 0.421 94 Q N 0.783 120.574 119.800 -0.015 0.000 2.524 94 Q HA 0.060 4.396 4.340 -0.007 0.000 0.246 94 Q C 0.718 176.709 176.000 -0.014 0.000 1.063 94 Q CA -0.070 55.728 55.803 -0.008 0.000 0.945 94 Q CB 1.225 29.955 28.738 -0.013 0.000 1.292 94 Q HN 0.023 nan 8.270 nan 0.000 0.518 95 V N 0.529 120.437 119.914 -0.009 0.000 2.672 95 V HA 0.037 4.153 4.120 -0.007 0.000 0.242 95 V C 0.871 176.956 176.094 -0.014 0.000 1.059 95 V CA 1.560 63.851 62.300 -0.014 0.000 1.081 95 V CB 0.401 32.218 31.823 -0.010 0.000 0.752 95 V HN 1.053 nan 8.190 nan 0.000 0.472 96 T N -1.973 112.575 114.554 -0.011 0.000 2.896 96 T HA 0.553 4.899 4.350 -0.007 0.000 0.297 96 T C -0.708 173.985 174.700 -0.013 0.000 1.108 96 T CA -0.592 61.500 62.100 -0.012 0.000 1.004 96 T CB 2.463 71.325 68.868 -0.010 0.000 1.159 96 T HN 0.165 nan 8.240 nan 0.000 0.499 97 E N 0.764 120.955 120.200 -0.015 0.000 2.442 97 E HA 0.072 4.418 4.350 -0.007 0.000 0.262 97 E C 0.055 176.646 176.600 -0.014 0.000 1.004 97 E CA 0.611 57.001 56.400 -0.016 0.000 0.928 97 E CB -0.138 29.552 29.700 -0.017 0.000 0.937 97 E HN 0.705 nan 8.360 nan 0.000 0.446 98 D N 1.735 122.127 120.400 -0.014 0.000 3.012 98 D HA -0.204 4.432 4.640 -0.007 0.000 0.222 98 D C -0.259 176.034 176.300 -0.011 0.000 1.167 98 D CA 1.200 55.192 54.000 -0.014 0.000 0.854 98 D CB -0.734 40.058 40.800 -0.014 0.000 1.107 98 D HN 0.671 nan 8.370 nan 0.000 0.421 99 D N 0.889 121.284 120.400 -0.008 0.000 2.403 99 D HA 0.045 4.681 4.640 -0.007 0.000 0.278 99 D C 1.084 177.382 176.300 -0.004 0.000 1.230 99 D CA -0.019 53.979 54.000 -0.003 0.000 1.062 99 D CB 0.163 40.965 40.800 0.004 0.000 1.119 99 D HN 0.012 nan 8.370 nan 0.000 0.557 100 D N -1.823 118.579 120.400 0.003 0.000 2.323 100 D HA -0.018 4.617 4.640 -0.007 0.000 0.239 100 D C -0.253 176.051 176.300 0.005 0.000 1.129 100 D CA -0.261 53.737 54.000 -0.002 0.000 0.865 100 D CB -1.086 39.712 40.800 -0.003 0.000 0.913 100 D HN 0.162 nan 8.370 nan 0.000 0.517 101 T N 1.580 116.141 114.554 0.011 0.000 2.888 101 T HA 0.152 4.498 4.350 -0.007 0.000 0.301 101 T C 0.053 174.754 174.700 0.002 0.000 1.001 101 T CA -0.201 61.910 62.100 0.018 0.000 1.147 101 T CB 0.457 69.335 68.868 0.016 0.000 0.931 101 T HN 0.121 nan 8.240 nan 0.000 0.541 102 N N 2.252 120.953 118.700 0.001 0.000 2.354 102 N HA 0.496 5.231 4.740 -0.007 0.000 0.287 102 N C -1.326 174.189 175.510 0.008 0.000 1.016 102 N CA -0.463 52.579 53.050 -0.013 0.000 0.871 102 N CB 2.270 40.731 38.487 -0.043 0.000 1.299 102 N HN 0.265 nan 8.380 nan 0.000 0.482 103 V N 1.458 121.382 119.914 0.018 0.000 2.447 103 V HA 0.351 4.466 4.120 -0.007 0.000 0.292 103 V C -0.248 175.868 176.094 0.035 0.000 1.021 103 V CA -0.676 61.656 62.300 0.054 0.000 0.850 103 V CB 1.935 33.809 31.823 0.087 0.000 1.005 103 V HN 0.619 nan 8.190 nan 0.000 0.426 104 E N 5.209 125.425 120.200 0.026 0.000 2.241 104 E HA 0.523 4.869 4.350 -0.007 0.000 0.263 104 E C -1.213 175.397 176.600 0.017 0.000 0.882 104 E CA -0.694 55.711 56.400 0.008 0.000 0.769 104 E CB 1.711 31.400 29.700 -0.020 0.000 1.185 104 E HN 0.622 nan 8.360 nan 0.000 0.415 105 L N 4.680 125.918 121.223 0.026 0.000 2.439 105 L HA 0.322 4.658 4.340 -0.007 0.000 0.269 105 L C -0.076 176.800 176.870 0.010 0.000 1.179 105 L CA 0.014 54.869 54.840 0.026 0.000 0.828 105 L CB 0.289 42.369 42.059 0.035 0.000 1.106 105 L HN 0.486 nan 8.230 nan 0.000 0.467 106 L N 1.013 122.240 121.223 0.006 0.000 2.376 106 L HA 0.541 4.877 4.340 -0.007 0.000 0.258 106 L C 0.686 177.561 176.870 0.007 0.000 1.013 106 L CA -0.741 54.101 54.840 0.003 0.000 0.822 106 L CB 1.865 43.923 42.059 -0.002 0.000 1.388 106 L HN 0.769 nan 8.230 nan 0.000 0.413 107 G N 0.693 109.497 108.800 0.008 0.000 2.323 107 G HA2 -0.061 3.894 3.960 -0.007 0.000 0.292 107 G HA3 -0.061 3.894 3.960 -0.007 0.000 0.292 107 G C 0.851 175.758 174.900 0.012 0.000 1.040 107 G CA 0.722 45.828 45.100 0.009 0.000 0.942 107 G HN 1.544 nan 8.290 nan 0.000 0.506 108 G N -1.311 107.497 108.800 0.013 0.000 2.341 108 G HA2 0.264 4.220 3.960 -0.007 0.000 0.292 108 G HA3 0.264 4.220 3.960 -0.007 0.000 0.292 108 G C 1.965 176.878 174.900 0.023 0.000 1.021 108 G CA 0.983 46.093 45.100 0.017 0.000 0.905 108 G HN 2.700 nan 8.290 nan 0.000 0.508 109 G N -1.383 107.432 108.800 0.025 0.000 2.176 109 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.232 109 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.232 109 G C 1.087 176.006 174.900 0.032 0.000 0.986 109 G CA 1.113 46.234 45.100 0.036 0.000 0.643 109 G HN 0.848 nan 8.290 nan 0.000 0.522 110 K N -0.725 119.687 120.400 0.019 0.000 2.228 110 K HA 0.149 4.465 4.320 -0.007 0.000 0.202 110 K C 1.290 177.889 176.600 -0.003 0.000 1.051 110 K CA 0.668 56.963 56.287 0.012 0.000 0.960 110 K CB 0.097 32.603 32.500 0.009 0.000 0.743 110 K HN 0.241 nan 8.250 nan 0.000 0.458 111 R N -0.855 119.641 120.500 -0.007 0.000 2.837 111 R HA 0.543 4.879 4.340 -0.007 0.000 0.271 111 R C -1.711 174.569 176.300 -0.034 0.000 0.993 111 R CA -0.616 55.465 56.100 -0.030 0.000 0.931 111 R CB 2.076 32.365 30.300 -0.019 0.000 1.206 111 R HN 0.057 nan 8.270 nan 0.000 0.474 112 A N 1.736 124.511 122.820 -0.074 0.000 2.422 112 A HA 0.606 4.922 4.320 -0.007 0.000 0.302 112 A C -1.520 176.019 177.584 -0.074 0.000 1.041 112 A CA -0.693 51.312 52.037 -0.053 0.000 0.708 112 A CB 1.220 20.202 19.000 -0.029 0.000 1.257 112 A HN 0.655 nan 8.150 nan 0.000 0.414 113 L N 2.855 124.046 121.223 -0.053 0.000 2.292 113 L HA 0.753 5.088 4.340 -0.007 0.000 0.284 113 L C -1.269 175.571 176.870 -0.049 0.000 1.065 113 L CA -0.386 54.402 54.840 -0.087 0.000 0.806 113 L CB 1.177 43.179 42.059 -0.094 0.000 1.175 113 L HN 0.446 nan 8.230 nan 0.000 0.431 114 V N 4.911 124.788 119.914 -0.061 0.000 2.577 114 V HA 0.386 4.502 4.120 -0.007 0.000 0.303 114 V C -0.756 175.328 176.094 -0.016 0.000 1.042 114 V CA -0.547 61.759 62.300 0.010 0.000 0.872 114 V CB 1.791 33.661 31.823 0.078 0.000 0.998 114 V HN 0.758 nan 8.190 nan 0.000 0.423 115 Q N 3.358 123.159 119.800 0.002 0.000 2.381 115 Q HA 0.521 4.857 4.340 -0.007 0.000 0.263 115 Q C -0.852 175.191 176.000 0.072 0.000 1.030 115 Q CA -0.578 55.231 55.803 0.009 0.000 0.772 115 Q CB 2.554 31.267 28.738 -0.041 0.000 1.232 115 Q HN 0.599 nan 8.270 nan 0.000 0.476 116 V N 4.953 124.956 119.914 0.149 0.000 2.715 116 V HA 0.151 4.267 4.120 -0.007 0.000 0.299 116 V C -1.670 174.582 176.094 0.263 0.000 1.054 116 V CA -1.136 61.297 62.300 0.221 0.000 1.077 116 V CB 0.430 32.457 31.823 0.339 0.000 0.972 116 V HN 0.632 nan 8.190 nan 0.000 0.484 117 P HA 0.117 nan 4.420 nan 0.000 0.271 117 P C 0.640 178.089 177.300 0.249 0.000 1.233 117 P CA -0.076 63.113 63.100 0.149 0.000 0.789 117 P CB 0.676 32.420 31.700 0.074 0.000 0.951 118 S N 1.127 116.937 115.700 0.182 0.000 2.382 118 S HA -0.150 4.315 4.470 -0.007 0.000 0.228 118 S C 2.048 176.759 174.600 0.185 0.000 1.027 118 S CA 1.656 59.986 58.200 0.216 0.000 0.991 118 S CB -1.008 62.257 63.200 0.109 0.000 0.823 118 S HN 0.649 nan 8.310 nan 0.000 0.469 119 A N 1.798 124.674 122.820 0.093 0.000 2.024 119 A HA -0.145 4.170 4.320 -0.007 0.000 0.220 119 A C 2.112 179.692 177.584 -0.007 0.000 1.164 119 A CA 1.198 53.259 52.037 0.039 0.000 0.643 119 A CB -0.407 18.602 19.000 0.016 0.000 0.806 119 A HN 0.444 nan 8.150 nan 0.000 0.451 120 R N -1.466 119.001 120.500 -0.055 0.000 2.062 120 R HA -0.082 4.253 4.340 -0.007 0.000 0.231 120 R C 1.721 177.812 176.300 -0.347 0.000 1.136 120 R CA 1.679 57.624 56.100 -0.258 0.000 0.948 120 R CB -0.542 29.497 30.300 -0.434 0.000 0.845 120 R HN 0.577 nan 8.270 nan 0.000 0.430 121 F N 1.539 121.508 119.950 0.032 0.000 2.407 121 F HA -0.080 4.443 4.527 -0.007 0.000 0.299 121 F C 1.857 177.677 175.800 0.034 0.000 1.097 121 F CA 0.690 58.714 58.000 0.041 0.000 1.422 121 F CB -0.329 38.706 39.000 0.059 0.000 1.067 121 F HN -0.059 nan 8.300 nan 0.000 0.539 122 D N 0.322 120.803 120.400 0.135 0.000 2.133 122 D HA -0.139 4.497 4.640 -0.007 0.000 0.195 122 D C 1.931 178.260 176.300 0.049 0.000 0.997 122 D CA 1.853 55.905 54.000 0.086 0.000 0.840 122 D CB -0.353 40.483 40.800 0.060 0.000 0.947 122 D HN 0.308 nan 8.370 nan 0.000 0.452 123 V N -2.891 117.030 119.914 0.012 0.000 3.085 123 V HA 0.686 4.802 4.120 -0.007 0.000 0.345 123 V C 0.281 176.359 176.094 -0.026 0.000 1.397 123 V CA -0.495 61.801 62.300 -0.007 0.000 1.165 123 V CB -0.018 31.792 31.823 -0.022 0.000 1.153 123 V HN 0.065 nan 8.190 nan 0.000 0.495 124 A N 0.047 122.856 122.820 -0.019 0.000 2.337 124 A HA 0.939 5.254 4.320 -0.007 0.000 0.331 124 A C 1.226 178.827 177.584 0.027 0.000 1.137 124 A CA 0.015 52.035 52.037 -0.029 0.000 0.807 124 A CB 1.848 20.795 19.000 -0.089 0.000 1.250 124 A HN 0.715 nan 8.150 nan 0.000 0.468 125 A N 0.548 123.378 122.820 0.016 0.000 1.970 125 A HA 0.310 4.625 4.320 -0.007 0.000 0.216 125 A C 0.943 178.566 177.584 0.065 0.000 1.170 125 A CA 2.003 54.060 52.037 0.033 0.000 0.645 125 A CB -0.321 18.685 19.000 0.010 0.000 0.816 125 A HN 0.970 nan 8.150 nan 0.000 0.447 126 E N -3.154 117.084 120.200 0.062 0.000 2.429 126 E HA 0.436 4.782 4.350 -0.007 0.000 0.141 126 E C 0.118 176.846 176.600 0.213 0.000 1.003 126 E CA -0.027 56.432 56.400 0.097 0.000 0.817 126 E CB -0.148 29.499 29.700 -0.089 0.000 2.152 126 E HN 0.332 nan 8.360 nan 0.000 0.442 127 Y N -1.721 118.703 120.300 0.206 0.000 2.527 127 Y HA 0.574 5.120 4.550 -0.007 0.000 0.247 127 Y C 1.122 177.215 175.900 0.322 0.000 1.138 127 Y CA -0.243 58.056 58.100 0.332 0.000 1.228 127 Y CB 0.253 38.806 38.460 0.155 0.000 1.252 127 Y HN 0.206 nan 8.280 nan 0.000 0.531 128 S N 1.044 116.668 115.700 -0.127 0.000 2.500 128 S HA -0.087 4.378 4.470 -0.007 0.000 0.239 128 S C 2.168 176.815 174.600 0.079 0.000 0.989 128 S CA 0.987 59.183 58.200 -0.008 0.000 0.951 128 S CB -0.282 62.842 63.200 -0.128 0.000 0.759 128 S HN 0.687 nan 8.310 nan 0.000 0.523 129 A N 1.541 124.395 122.820 0.056 0.000 2.070 129 A HA 0.099 4.414 4.320 -0.007 0.000 0.220 129 A C 2.277 179.920 177.584 0.100 0.000 1.159 129 A CA 1.469 53.476 52.037 -0.049 0.000 0.656 129 A CB -0.834 17.938 19.000 -0.382 0.000 0.800 129 A HN 0.521 nan 8.150 nan 0.000 0.453 130 A N 0.732 123.785 122.820 0.389 0.000 1.835 130 A HA -0.048 4.267 4.320 -0.007 0.000 0.215 130 A C 0.484 178.178 177.584 0.185 0.000 1.199 130 A CA 1.661 53.935 52.037 0.394 0.000 0.615 130 A CB -1.510 17.743 19.000 0.421 0.000 0.838 130 A HN 0.495 nan 8.150 nan 0.000 0.444 131 P HA -0.107 nan 4.420 nan 0.000 0.217 131 P C 1.545 178.789 177.300 -0.094 0.000 1.150 131 P CA 1.000 64.100 63.100 -0.001 0.000 0.832 131 P CB -0.169 31.523 31.700 -0.013 0.000 0.787 132 L N -0.968 120.213 121.223 -0.069 0.000 2.109 132 L HA -0.068 4.268 4.340 -0.007 0.000 0.207 132 L C 2.710 179.557 176.870 -0.037 0.000 1.086 132 L CA 0.966 55.748 54.840 -0.097 0.000 0.760 132 L CB -0.885 41.137 42.059 -0.061 0.000 0.910 132 L HN -0.182 nan 8.230 nan 0.000 0.437 133 V N -0.660 119.250 119.914 -0.007 0.000 2.453 133 V HA -0.219 3.897 4.120 -0.007 0.000 0.247 133 V C 2.541 178.664 176.094 0.049 0.000 1.048 133 V CA 2.085 64.388 62.300 0.004 0.000 1.049 133 V CB -0.505 31.312 31.823 -0.009 0.000 0.672 133 V HN 0.448 nan 8.190 nan 0.000 0.457 134 T N 0.614 115.218 114.554 0.083 0.000 2.708 134 T HA -0.185 4.161 4.350 -0.007 0.000 0.266 134 T C 2.089 176.909 174.700 0.200 0.000 1.037 134 T CA 1.751 63.952 62.100 0.168 0.000 1.146 134 T CB -0.437 68.512 68.868 0.134 0.000 0.865 134 T HN 0.561 nan 8.240 nan 0.000 0.435 135 A N 0.766 123.622 122.820 0.060 0.000 1.877 135 A HA -0.137 4.179 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 2.337 54.398 52.037 0.042 0.000 0.620 135 A CB -1.318 17.628 19.000 -0.089 0.000 0.822 135 A HN 0.475 nan 8.150 nan 0.000 0.443 136 T N -0.777 113.802 114.554 0.042 0.000 2.821 136 T HA 0.055 4.400 4.350 -0.007 0.000 0.267 136 T C 1.979 176.697 174.700 0.029 0.000 1.046 136 T CA 1.783 63.903 62.100 0.033 0.000 1.139 136 T CB -0.443 68.431 68.868 0.010 0.000 0.871 136 T HN 0.531 nan 8.240 nan 0.000 0.454 137 A N 0.122 122.958 122.820 0.028 0.000 1.902 137 A HA 0.065 4.381 4.320 -0.007 0.000 0.217 137 A C 1.974 179.477 177.584 -0.136 0.000 1.181 137 A CA 1.383 53.382 52.037 -0.064 0.000 0.623 137 A CB -1.014 17.935 19.000 -0.085 0.000 0.818 137 A HN 0.579 nan 8.150 nan 0.000 0.443 138 F N -0.390 119.556 119.950 -0.007 0.000 2.186 138 F HA -0.113 4.409 4.527 -0.007 0.000 0.299 138 F C 2.434 178.242 175.800 0.015 0.000 1.090 138 F CA 1.382 59.384 58.000 0.004 0.000 1.307 138 F CB -0.412 38.591 39.000 0.005 0.000 1.019 138 F HN 0.023 nan 8.300 nan 0.000 0.489 139 V N -0.217 119.792 119.914 0.158 0.000 2.261 139 V HA -0.324 3.791 4.120 -0.007 0.000 0.246 139 V C 2.228 178.354 176.094 0.055 0.000 1.047 139 V CA 2.011 64.371 62.300 0.100 0.000 1.015 139 V CB -0.720 31.145 31.823 0.069 0.000 0.642 139 V HN 0.352 nan 8.190 nan 0.000 0.446 140 Q N -0.473 119.336 119.800 0.015 0.000 2.119 140 Q HA -0.135 4.201 4.340 -0.007 0.000 0.201 140 Q C 2.392 178.370 176.000 -0.036 0.000 0.972 140 Q CA 1.600 57.394 55.803 -0.014 0.000 0.847 140 Q CB -0.375 28.341 28.738 -0.036 0.000 0.903 140 Q HN 0.682 nan 8.270 nan 0.000 0.433 141 A N 0.832 123.605 122.820 -0.077 0.000 1.933 141 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 141 A C 2.007 179.564 177.584 -0.045 0.000 1.175 141 A CA 1.053 53.020 52.037 -0.116 0.000 0.628 141 A CB -0.521 18.333 19.000 -0.244 0.000 0.814 141 A HN 0.284 nan 8.150 nan 0.000 0.444 142 I N -0.512 120.091 120.570 0.056 0.000 2.202 142 I HA -0.238 3.928 4.170 -0.007 0.000 0.242 142 I C 2.295 178.530 176.117 0.197 0.000 1.091 142 I CA 1.248 62.662 61.300 0.189 0.000 1.368 142 I CB -0.299 37.852 38.000 0.251 0.000 1.058 142 I HN 0.282 nan 8.210 nan 0.000 0.410 143 I N 0.976 121.616 120.570 0.116 0.000 2.163 143 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 143 I C 2.107 178.254 176.117 0.051 0.000 1.085 143 I CA 1.439 62.797 61.300 0.096 0.000 1.347 143 I CB -0.456 37.572 38.000 0.046 0.000 1.044 143 I HN 0.316 nan 8.210 nan 0.000 0.408 144 N N 0.263 118.958 118.700 -0.008 0.000 2.270 144 N HA -0.182 4.554 4.740 -0.007 0.000 0.181 144 N C 1.754 177.194 175.510 -0.117 0.000 1.016 144 N CA 0.881 53.900 53.050 -0.052 0.000 0.870 144 N CB -0.270 38.176 38.487 -0.069 0.000 0.979 144 N HN 0.318 nan 8.380 nan 0.000 0.431 145 E N 0.106 120.180 120.200 -0.211 0.000 2.077 145 E HA -0.060 4.286 4.350 -0.007 0.000 0.193 145 E C 0.518 176.770 176.600 -0.582 0.000 0.989 145 E CA 1.277 57.376 56.400 -0.501 0.000 0.800 145 E CB -0.139 29.083 29.700 -0.798 0.000 0.746 145 E HN 0.340 nan 8.360 nan 0.000 0.452 146 F N -0.036 119.915 119.950 0.002 0.000 2.653 146 F HA 0.250 4.773 4.527 -0.007 0.000 0.304 146 F C 0.301 176.105 175.800 0.007 0.000 1.092 146 F CA 0.105 58.109 58.000 0.007 0.000 1.279 146 F CB 0.262 39.270 39.000 0.013 0.000 1.044 146 F HN -0.128 nan 8.300 nan 0.000 0.564 147 D N 1.282 121.740 120.400 0.097 0.000 2.689 147 D HA -0.180 4.456 4.640 -0.007 0.000 0.237 147 D C -0.252 176.106 176.300 0.096 0.000 1.148 147 D CA 0.172 54.214 54.000 0.070 0.000 0.656 147 D CB -0.960 39.871 40.800 0.052 0.000 1.050 147 D HN -0.018 nan 8.370 nan 0.000 0.426 148 V N 0.872 120.857 119.914 0.119 0.000 2.763 148 V HA 0.138 4.254 4.120 -0.007 0.000 0.306 148 V C 1.409 177.534 176.094 0.052 0.000 1.059 148 V CA 0.411 62.769 62.300 0.096 0.000 1.138 148 V CB 1.235 33.119 31.823 0.101 0.000 0.940 148 V HN 0.516 nan 8.190 nan 0.000 0.489 149 S N 4.963 120.697 115.700 0.057 0.000 2.632 149 S HA 0.265 4.730 4.470 -0.007 0.000 0.267 149 S C 1.139 175.692 174.600 -0.079 0.000 1.276 149 S CA -0.140 58.076 58.200 0.027 0.000 0.998 149 S CB 0.803 64.094 63.200 0.151 0.000 0.953 149 S HN 0.775 nan 8.310 nan 0.000 0.547 150 M N 0.808 120.257 119.600 -0.251 0.000 2.144 150 M HA -0.171 4.305 4.480 -0.007 0.000 0.260 150 M C 1.039 177.104 176.300 -0.391 0.000 1.067 150 M CA 1.865 56.933 55.300 -0.387 0.000 1.095 150 M CB -0.452 31.793 32.600 -0.591 0.000 1.365 150 M HN 0.876 nan 8.290 nan 0.000 0.406 151 Y N 0.017 120.325 120.300 0.013 0.000 2.352 151 Y HA -0.137 4.409 4.550 -0.007 0.000 0.292 151 Y C 1.798 177.705 175.900 0.012 0.000 1.136 151 Y CA 0.995 59.102 58.100 0.011 0.000 1.227 151 Y CB -0.395 38.071 38.460 0.009 0.000 0.991 151 Y HN 0.337 nan 8.280 nan 0.000 0.545 152 D N -1.452 119.015 120.400 0.112 0.000 2.449 152 D HA 0.204 4.840 4.640 -0.007 0.000 0.210 152 D C 2.021 178.347 176.300 0.044 0.000 1.094 152 D CA 0.659 54.707 54.000 0.081 0.000 0.846 152 D CB -0.029 40.819 40.800 0.079 0.000 1.003 152 D HN 0.225 nan 8.370 nan 0.000 0.504 153 A N 1.806 124.639 122.820 0.022 0.000 1.972 153 A HA -0.226 4.089 4.320 -0.007 0.000 0.219 153 A C 1.865 179.463 177.584 0.024 0.000 1.169 153 A CA 1.673 53.721 52.037 0.020 0.000 0.635 153 A CB -0.919 18.082 19.000 0.001 0.000 0.810 153 A HN 0.400 nan 8.150 nan 0.000 0.446 154 N N -0.880 117.832 118.700 0.020 0.000 2.348 154 N HA -0.180 4.555 4.740 -0.007 0.000 0.185 154 N C 1.396 176.925 175.510 0.031 0.000 1.019 154 N CA 1.738 54.803 53.050 0.025 0.000 0.880 154 N CB -0.345 38.156 38.487 0.023 0.000 0.965 154 N HN 0.308 nan 8.380 nan 0.000 0.437 155 M N 0.232 119.851 119.600 0.032 0.000 2.200 155 M HA 0.042 4.518 4.480 -0.007 0.000 0.265 155 M C 1.831 178.151 176.300 0.032 0.000 1.066 155 M CA 0.596 55.914 55.300 0.030 0.000 1.127 155 M CB -0.630 31.986 32.600 0.026 0.000 1.379 155 M HN 0.129 nan 8.290 nan 0.000 0.420 156 V N 0.619 120.555 119.914 0.037 0.000 2.343 156 V HA -0.272 3.843 4.120 -0.007 0.000 0.247 156 V C 2.492 178.617 176.094 0.050 0.000 1.051 156 V CA 1.836 64.165 62.300 0.048 0.000 1.036 156 V CB -0.895 30.966 31.823 0.062 0.000 0.654 156 V HN 0.357 nan 8.190 nan 0.000 0.451 157 K N 1.619 122.047 120.400 0.046 0.000 2.009 157 K HA -0.144 4.172 4.320 -0.007 0.000 0.210 157 K C 2.059 178.689 176.600 0.051 0.000 1.049 157 K CA 2.112 58.428 56.287 0.048 0.000 0.929 157 K CB -0.948 31.579 32.500 0.045 0.000 0.714 157 K HN 0.359 nan 8.250 nan 0.000 0.440 158 A N 0.353 123.201 122.820 0.047 0.000 1.933 158 A HA -0.025 4.291 4.320 -0.007 0.000 0.218 158 A C 2.342 179.953 177.584 0.046 0.000 1.175 158 A CA 2.090 54.157 52.037 0.050 0.000 0.628 158 A CB -0.958 18.066 19.000 0.041 0.000 0.814 158 A HN 0.470 nan 8.150 nan 0.000 0.444 159 A N -0.926 121.916 122.820 0.038 0.000 2.016 159 A HA 0.182 4.497 4.320 -0.007 0.000 0.217 159 A C 2.134 179.734 177.584 0.027 0.000 1.162 159 A CA 1.452 53.507 52.037 0.031 0.000 0.662 159 A CB -0.462 18.553 19.000 0.025 0.000 0.812 159 A HN 0.318 nan 8.150 nan 0.000 0.450 160 V N -1.248 118.684 119.914 0.030 0.000 2.331 160 V HA -0.051 4.065 4.120 -0.007 0.000 0.242 160 V C 2.047 178.139 176.094 -0.004 0.000 1.034 160 V CA 1.769 64.077 62.300 0.013 0.000 1.027 160 V CB -0.237 31.604 31.823 0.030 0.000 0.667 160 V HN 0.488 nan 8.190 nan 0.000 0.457 161 L N -0.793 120.437 121.223 0.012 0.000 2.766 161 L HA 0.583 4.919 4.340 -0.007 0.000 0.242 161 L C 0.935 177.870 176.870 0.109 0.000 1.136 161 L CA 1.175 56.012 54.840 -0.005 0.000 0.933 161 L CB 0.110 42.142 42.059 -0.046 0.000 1.241 161 L HN 0.458 nan 8.230 nan 0.000 0.522 162 G N 0.453 109.315 108.800 0.102 0.000 2.498 162 G HA2 -0.359 3.596 3.960 -0.007 0.000 0.245 162 G HA3 -0.359 3.596 3.960 -0.007 0.000 0.245 162 G C 0.738 175.718 174.900 0.133 0.000 1.204 162 G CA 0.224 45.395 45.100 0.118 0.000 0.933 162 G HN 0.226 nan 8.290 nan 0.000 0.574 163 R N -0.337 120.248 120.500 0.141 0.000 2.334 163 R HA 0.211 4.546 4.340 -0.007 0.000 0.220 163 R C 0.653 177.031 176.300 0.130 0.000 0.917 163 R CA -0.092 56.070 56.100 0.104 0.000 1.073 163 R CB -0.284 30.060 30.300 0.073 0.000 1.056 163 R HN 0.499 nan 8.270 nan 0.000 0.506 164 Y N 2.282 122.644 120.300 0.102 0.000 2.526 164 Y HA 0.081 4.627 4.550 -0.007 0.000 0.330 164 Y C -1.716 174.234 175.900 0.084 0.000 1.156 164 Y CA -1.555 56.618 58.100 0.121 0.000 1.419 164 Y CB 1.095 39.718 38.460 0.271 0.000 1.250 164 Y HN 0.040 nan 8.280 nan 0.000 0.540 165 P HA 0.011 nan 4.420 nan 0.000 0.272 165 P C 0.368 177.445 177.300 -0.370 0.000 1.408 165 P CA 0.191 62.682 63.100 -1.015 0.000 0.996 165 P CB 0.779 31.927 31.700 -0.919 0.000 1.481 166 Q N 2.267 121.957 119.800 -0.183 0.000 2.046 166 Q HA -0.065 4.271 4.340 -0.007 0.000 0.200 166 Q C 0.819 176.788 176.000 -0.051 0.000 0.975 166 Q CA 1.363 57.111 55.803 -0.092 0.000 0.836 166 Q CB -0.875 27.835 28.738 -0.047 0.000 0.896 166 Q HN 0.257 nan 8.270 nan 0.000 0.428 167 S N -1.101 114.595 115.700 -0.007 0.000 2.601 167 S HA 0.273 4.738 4.470 -0.007 0.000 0.271 167 S C 1.161 175.810 174.600 0.081 0.000 1.305 167 S CA -0.359 57.862 58.200 0.035 0.000 1.022 167 S CB 1.604 64.845 63.200 0.068 0.000 0.940 167 S HN 0.087 nan 8.310 nan 0.000 0.525 168 V N 1.334 121.286 119.914 0.064 0.000 2.358 168 V HA -0.069 4.046 4.120 -0.007 0.000 0.246 168 V C 1.386 177.535 176.094 0.093 0.000 1.047 168 V CA 1.586 63.943 62.300 0.094 0.000 1.035 168 V CB -0.959 30.875 31.823 0.020 0.000 0.658 168 V HN 0.842 nan 8.190 nan 0.000 0.452 169 E N -1.194 119.008 120.200 0.003 0.000 2.322 169 E HA 0.205 4.550 4.350 -0.007 0.000 0.257 169 E C -0.994 175.595 176.600 -0.019 0.000 1.155 169 E CA -0.663 55.641 56.400 -0.160 0.000 0.936 169 E CB 0.334 29.972 29.700 -0.103 0.000 1.130 169 E HN 0.329 nan 8.360 nan 0.000 0.465 170 Y N 1.065 121.391 120.300 0.045 0.000 2.667 170 Y HA 0.152 4.698 4.550 -0.007 0.000 0.340 170 Y C 0.221 176.157 175.900 0.061 0.000 1.303 170 Y CA -0.238 57.894 58.100 0.053 0.000 1.769 170 Y CB -0.630 37.815 38.460 -0.025 0.000 1.804 170 Y HN 0.232 nan 8.280 nan 0.000 0.451 171 M N 1.985 121.697 119.600 0.187 0.000 2.220 171 M HA 0.412 4.887 4.480 -0.007 0.000 0.343 171 M C 1.036 177.397 176.300 0.102 0.000 1.470 171 M CA 0.854 56.219 55.300 0.108 0.000 1.161 171 M CB 0.067 32.715 32.600 0.079 0.000 1.737 171 M HN 0.831 nan 8.290 nan 0.000 0.464 172 G N 3.047 111.897 108.800 0.083 0.000 2.157 172 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.239 172 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.239 172 G C 0.135 175.076 174.900 0.069 0.000 0.982 172 G CA 0.044 45.184 45.100 0.067 0.000 0.650 172 G HN 1.140 nan 8.290 nan 0.000 0.527 173 A N -0.164 122.711 122.820 0.092 0.000 2.466 173 A HA 0.549 4.864 4.320 -0.007 0.000 0.238 173 A C 0.955 178.561 177.584 0.037 0.000 1.074 173 A CA 0.600 52.678 52.037 0.069 0.000 0.774 173 A CB 0.194 19.250 19.000 0.093 0.000 1.015 173 A HN 0.347 nan 8.150 nan 0.000 0.498 174 N N 0.303 119.008 118.700 0.009 0.000 2.389 174 N HA 0.237 4.972 4.740 -0.007 0.000 0.260 174 N C -0.481 175.004 175.510 -0.041 0.000 1.191 174 N CA 0.203 53.247 53.050 -0.010 0.000 0.885 174 N CB 0.119 38.598 38.487 -0.013 0.000 1.162 174 N HN 0.746 nan 8.380 nan 0.000 0.512 175 I N -2.826 117.724 120.570 -0.034 0.000 2.892 175 I HA 0.921 5.086 4.170 -0.007 0.000 0.306 175 I C -0.955 175.168 176.117 0.010 0.000 1.078 175 I CA -1.177 60.097 61.300 -0.044 0.000 1.032 175 I CB 2.333 40.286 38.000 -0.078 0.000 1.229 175 I HN -0.220 nan 8.210 nan 0.000 0.435 176 A N 2.322 125.161 122.820 0.032 0.000 2.549 176 A HA 0.884 5.199 4.320 -0.007 0.000 0.297 176 A C -0.533 177.110 177.584 0.098 0.000 1.061 176 A CA -0.339 51.726 52.037 0.047 0.000 0.690 176 A CB 1.760 20.757 19.000 -0.004 0.000 1.287 176 A HN 0.957 nan 8.150 nan 0.000 0.402 177 T N -1.180 113.403 114.554 0.048 0.000 2.901 177 T HA 0.559 4.905 4.350 -0.007 0.000 0.293 177 T C 0.912 175.472 174.700 -0.233 0.000 1.084 177 T CA -0.643 61.492 62.100 0.058 0.000 1.008 177 T CB 1.271 70.223 68.868 0.141 0.000 1.170 177 T HN 0.427 nan 8.240 nan 0.000 0.509 178 M N 0.154 119.478 119.600 -0.461 0.000 2.254 178 M HA 0.190 4.666 4.480 -0.007 0.000 0.265 178 M C 0.486 176.675 176.300 -0.184 0.000 1.066 178 M CA 1.014 56.040 55.300 -0.457 0.000 1.123 178 M CB -0.310 31.900 32.600 -0.650 0.000 1.388 178 M HN 0.448 nan 8.290 nan 0.000 0.425 179 L N 0.319 121.444 121.223 -0.164 0.000 2.466 179 L HA 0.131 4.467 4.340 -0.007 0.000 0.257 179 L C 0.008 176.867 176.870 -0.019 0.000 1.189 179 L CA -0.243 54.501 54.840 -0.161 0.000 0.813 179 L CB 0.217 42.049 42.059 -0.379 0.000 1.118 179 L HN 0.025 nan 8.230 nan 0.000 0.471 180 D N -0.184 120.221 120.400 0.009 0.000 2.450 180 D HA 0.405 5.041 4.640 -0.007 0.000 0.238 180 D C -0.546 175.854 176.300 0.167 0.000 1.020 180 D CA -0.662 53.374 54.000 0.060 0.000 1.010 180 D CB 1.754 42.555 40.800 0.002 0.000 1.342 180 D HN 0.362 nan 8.370 nan 0.000 0.530 181 I N -0.934 119.667 120.570 0.052 0.000 2.892 181 I HA 0.233 4.399 4.170 -0.007 0.000 0.287 181 I C -1.513 174.649 176.117 0.076 0.000 1.205 181 I CA -1.092 60.214 61.300 0.010 0.000 1.409 181 I CB 0.503 38.378 38.000 -0.207 0.000 1.367 181 I HN 0.177 nan 8.210 nan 0.000 0.597 182 P HA -0.130 nan 4.420 nan 0.000 0.222 182 P C 1.119 178.433 177.300 0.022 0.000 1.147 182 P CA 1.263 64.397 63.100 0.057 0.000 0.790 182 P CB 0.120 31.769 31.700 -0.084 0.000 0.780 183 Q N 0.218 120.007 119.800 -0.018 0.000 2.291 183 Q HA -0.065 4.270 4.340 -0.007 0.000 0.205 183 Q C 1.829 177.810 176.000 -0.031 0.000 0.970 183 Q CA 1.289 57.077 55.803 -0.025 0.000 0.876 183 Q CB -0.506 28.212 28.738 -0.033 0.000 0.935 183 Q HN 0.319 nan 8.270 nan 0.000 0.455 184 K N -0.379 120.004 120.400 -0.029 0.000 2.444 184 K HA 0.061 4.377 4.320 -0.007 0.000 0.193 184 K C -0.539 176.032 176.600 -0.049 0.000 1.024 184 K CA -0.225 56.033 56.287 -0.049 0.000 1.077 184 K CB 0.286 32.753 32.500 -0.054 0.000 0.833 184 K HN 0.054 nan 8.250 nan 0.000 0.517 185 L N 1.892 123.106 121.223 -0.016 0.000 2.453 185 L HA -0.049 4.287 4.340 -0.007 0.000 0.272 185 L C 1.519 178.302 176.870 -0.145 0.000 1.182 185 L CA 0.764 55.590 54.840 -0.023 0.000 0.858 185 L CB 0.491 42.581 42.059 0.051 0.000 1.120 185 L HN 0.071 nan 8.230 nan 0.000 0.474 186 E N 1.840 121.848 120.200 -0.320 0.000 2.208 186 E HA 0.054 4.399 4.350 -0.007 0.000 0.193 186 E C 0.677 176.974 176.600 -0.504 0.000 0.988 186 E CA 0.785 56.911 56.400 -0.458 0.000 0.828 186 E CB 0.384 29.688 29.700 -0.660 0.000 0.763 186 E HN 0.785 nan 8.360 nan 0.000 0.478 187 G N 0.758 109.214 108.800 -0.574 0.000 2.684 187 G HA2 0.430 4.386 3.960 -0.007 0.000 0.290 187 G HA3 0.430 4.386 3.960 -0.007 0.000 0.290 187 G C -3.051 171.877 174.900 0.046 0.000 1.425 187 G CA -1.179 43.782 45.100 -0.231 0.000 0.822 187 G HN -0.235 nan 8.290 nan 0.000 0.482 188 P HA 0.320 nan 4.420 nan 0.000 0.266 188 P C 0.960 178.379 177.300 0.198 0.000 1.195 188 P CA 1.733 64.907 63.100 0.123 0.000 0.768 188 P CB 1.065 32.813 31.700 0.080 0.000 0.838 189 G N 1.123 110.021 108.800 0.164 0.000 2.157 189 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.248 189 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.248 189 G C 0.470 175.413 174.900 0.073 0.000 0.979 189 G CA -0.193 44.972 45.100 0.110 0.000 0.650 189 G HN 0.494 nan 8.290 nan 0.000 0.529 190 Y N 0.400 120.700 120.300 -0.000 0.000 2.457 190 Y HA 0.492 5.038 4.550 -0.007 0.000 0.263 190 Y C 2.590 178.469 175.900 -0.037 0.000 1.164 190 Y CA 1.111 59.196 58.100 -0.025 0.000 1.274 190 Y CB 0.230 38.672 38.460 -0.030 0.000 1.097 190 Y HN 0.396 nan 8.280 nan 0.000 0.523 191 A N -0.245 122.621 122.820 0.077 0.000 1.969 191 A HA -0.124 4.192 4.320 -0.007 0.000 0.218 191 A C 1.886 179.391 177.584 -0.132 0.000 1.169 191 A CA 1.242 53.270 52.037 -0.015 0.000 0.635 191 A CB -0.723 18.250 19.000 -0.044 0.000 0.810 191 A HN 0.474 nan 8.150 nan 0.000 0.445 192 L N -1.028 120.116 121.223 -0.133 0.000 2.610 192 L HA -0.000 4.336 4.340 -0.007 0.000 0.232 192 L C 2.329 179.119 176.870 -0.134 0.000 1.149 192 L CA 0.275 55.022 54.840 -0.155 0.000 0.872 192 L CB -0.243 41.737 42.059 -0.132 0.000 0.992 192 L HN 0.349 nan 8.230 nan 0.000 0.447 193 R N -0.735 119.697 120.500 -0.113 0.000 2.223 193 R HA 0.040 4.376 4.340 -0.007 0.000 0.198 193 R C 0.705 176.978 176.300 -0.045 0.000 0.984 193 R CA 0.060 56.105 56.100 -0.092 0.000 1.018 193 R CB -0.049 30.185 30.300 -0.109 0.000 0.945 193 R HN 0.104 nan 8.270 nan 0.000 0.479 194 N N 1.565 120.243 118.700 -0.037 0.000 3.298 194 N HA 0.180 4.916 4.740 -0.007 0.000 0.292 194 N C -1.267 174.196 175.510 -0.078 0.000 1.271 194 N CA 0.102 53.129 53.050 -0.038 0.000 1.184 194 N CB -0.055 38.423 38.487 -0.015 0.000 1.452 194 N HN 0.109 nan 8.380 nan 0.000 0.534 195 I N 1.785 122.299 120.570 -0.094 0.000 2.497 195 I HA 0.208 4.373 4.170 -0.007 0.000 0.284 195 I C -0.189 175.838 176.117 -0.150 0.000 1.060 195 I CA -0.863 60.370 61.300 -0.111 0.000 1.071 195 I CB 1.472 39.395 38.000 -0.128 0.000 1.216 195 I HN 0.048 nan 8.210 nan 0.000 0.442 196 M N 4.995 124.429 119.600 -0.276 0.000 2.248 196 M HA 0.068 4.544 4.480 -0.007 0.000 0.345 196 M C 0.949 177.091 176.300 -0.264 0.000 1.243 196 M CA 0.620 55.705 55.300 -0.358 0.000 1.090 196 M CB 1.191 33.394 32.600 -0.663 0.000 1.683 196 M HN 0.459 nan 8.290 nan 0.000 0.450 197 V N 3.682 123.505 119.914 -0.152 0.000 2.332 197 V HA -0.309 3.807 4.120 -0.007 0.000 0.248 197 V C 1.779 177.834 176.094 -0.066 0.000 1.055 197 V CA 1.956 64.208 62.300 -0.079 0.000 1.038 197 V CB -0.780 31.026 31.823 -0.030 0.000 0.651 197 V HN 0.846 nan 8.190 nan 0.000 0.450 198 N N -0.785 117.862 118.700 -0.089 0.000 2.289 198 N HA -0.152 4.584 4.740 -0.007 0.000 0.184 198 N C 1.668 177.210 175.510 0.052 0.000 1.016 198 N CA 1.116 54.156 53.050 -0.015 0.000 0.872 198 N CB -0.389 38.095 38.487 -0.005 0.000 0.973 198 N HN 0.570 nan 8.380 nan 0.000 0.433 199 H N -0.225 118.798 119.070 -0.079 0.000 2.395 199 H HA 0.087 4.639 4.556 -0.007 0.000 0.299 199 H C 2.143 177.398 175.328 -0.122 0.000 1.070 199 H CA 0.479 56.447 56.048 -0.133 0.000 1.356 199 H CB -0.474 29.157 29.762 -0.218 0.000 1.401 199 H HN -0.033 nan 8.280 nan 0.000 0.524 200 V N 0.219 120.144 119.914 0.017 0.000 2.358 200 V HA -0.177 3.939 4.120 -0.007 0.000 0.246 200 V C 2.598 178.702 176.094 0.017 0.000 1.047 200 V CA 1.267 63.560 62.300 -0.012 0.000 1.035 200 V CB -0.570 31.233 31.823 -0.033 0.000 0.658 200 V HN 0.200 nan 8.190 nan 0.000 0.452 201 V N 0.227 120.155 119.914 0.023 0.000 2.427 201 V HA -0.211 3.905 4.120 -0.007 0.000 0.248 201 V C 2.669 178.790 176.094 0.046 0.000 1.051 201 V CA 1.855 64.175 62.300 0.033 0.000 1.048 201 V CB -1.019 30.823 31.823 0.032 0.000 0.666 201 V HN 0.551 nan 8.190 nan 0.000 0.456 202 A N 0.142 122.994 122.820 0.053 0.000 1.877 202 A HA -0.100 4.215 4.320 -0.007 0.000 0.216 202 A C 2.405 180.030 177.584 0.068 0.000 1.186 202 A CA 1.999 54.071 52.037 0.058 0.000 0.620 202 A CB -0.774 18.262 19.000 0.060 0.000 0.822 202 A HN 0.562 nan 8.150 nan 0.000 0.443 203 A N -0.469 122.393 122.820 0.070 0.000 2.015 203 A HA -0.026 4.290 4.320 -0.007 0.000 0.219 203 A C 2.116 179.776 177.584 0.128 0.000 1.163 203 A CA 2.122 54.233 52.037 0.124 0.000 0.646 203 A CB -0.983 18.088 19.000 0.118 0.000 0.806 203 A HN 0.784 nan 8.150 nan 0.000 0.448 204 T N -3.182 111.427 114.554 0.092 0.000 3.145 204 T HA 0.449 4.794 4.350 -0.007 0.000 0.255 204 T C 0.530 175.273 174.700 0.070 0.000 1.039 204 T CA 0.209 62.362 62.100 0.088 0.000 0.928 204 T CB -0.575 68.335 68.868 0.071 0.000 1.029 204 T HN 0.572 nan 8.240 nan 0.000 0.554 205 L N 0.634 121.897 121.223 0.067 0.000 3.843 205 L HA -0.279 4.057 4.340 -0.007 0.000 0.411 205 L C 0.620 177.517 176.870 0.045 0.000 1.205 205 L CA 0.659 55.532 54.840 0.054 0.000 0.945 205 L CB -2.005 40.086 42.059 0.054 0.000 1.929 205 L HN 0.505 nan 8.230 nan 0.000 0.934 206 K N -1.679 118.748 120.400 0.043 0.000 3.209 206 K HA -0.224 4.092 4.320 -0.007 0.000 0.289 206 K C 0.525 177.145 176.600 0.034 0.000 1.191 206 K CA 1.135 57.443 56.287 0.036 0.000 0.851 206 K CB -1.192 31.327 32.500 0.032 0.000 1.242 206 K HN 0.591 nan 8.250 nan 0.000 0.480 207 N N 1.748 120.472 118.700 0.039 0.000 2.416 207 N HA 0.022 4.758 4.740 -0.007 0.000 0.265 207 N C 0.701 176.231 175.510 0.034 0.000 1.195 207 N CA 0.805 53.878 53.050 0.038 0.000 0.943 207 N CB 0.917 39.430 38.487 0.044 0.000 1.115 207 N HN 0.075 nan 8.380 nan 0.000 0.481 208 T N 4.504 119.075 114.554 0.029 0.000 2.635 208 T HA -0.154 4.192 4.350 -0.007 0.000 0.267 208 T C 1.934 176.648 174.700 0.024 0.000 1.040 208 T CA 1.278 63.390 62.100 0.021 0.000 1.156 208 T CB -0.062 68.813 68.868 0.012 0.000 0.863 208 T HN 0.490 nan 8.240 nan 0.000 0.430 209 L N 0.669 121.913 121.223 0.036 0.000 2.141 209 L HA -0.082 4.254 4.340 -0.007 0.000 0.209 209 L C 3.029 179.919 176.870 0.034 0.000 1.094 209 L CA 0.937 55.800 54.840 0.039 0.000 0.763 209 L CB -0.477 41.621 42.059 0.066 0.000 0.908 209 L HN 0.201 nan 8.230 nan 0.000 0.437 210 Q N -0.272 119.551 119.800 0.039 0.000 2.123 210 Q HA -0.095 4.240 4.340 -0.007 0.000 0.199 210 Q C 2.447 178.470 176.000 0.039 0.000 0.966 210 Q CA 1.506 57.335 55.803 0.044 0.000 0.845 210 Q CB -0.278 28.494 28.738 0.057 0.000 0.907 210 Q HN 0.529 nan 8.270 nan 0.000 0.439 211 A N 1.338 124.177 122.820 0.032 0.000 1.898 211 A HA -0.054 4.261 4.320 -0.007 0.000 0.216 211 A C 2.368 179.955 177.584 0.005 0.000 1.181 211 A CA 1.779 53.829 52.037 0.021 0.000 0.620 211 A CB -0.651 18.362 19.000 0.020 0.000 0.819 211 A HN 0.352 nan 8.150 nan 0.000 0.442 212 A N -0.060 122.761 122.820 0.003 0.000 1.902 212 A HA 0.131 4.447 4.320 -0.007 0.000 0.217 212 A C 2.514 180.089 177.584 -0.015 0.000 1.181 212 A CA 2.205 54.236 52.037 -0.012 0.000 0.623 212 A CB -1.046 17.948 19.000 -0.011 0.000 0.818 212 A HN 1.052 nan 8.150 nan 0.000 0.443 213 A N -0.549 122.271 122.820 0.000 0.000 1.877 213 A HA -0.044 4.272 4.320 -0.007 0.000 0.216 213 A C 2.144 179.728 177.584 0.000 0.000 1.186 213 A CA 1.785 53.823 52.037 0.001 0.000 0.620 213 A CB -0.667 18.343 19.000 0.017 0.000 0.822 213 A HN 0.694 nan 8.150 nan 0.000 0.443 214 L N -0.158 121.072 121.223 0.012 0.000 2.046 214 L HA -0.100 4.235 4.340 -0.007 0.000 0.208 214 L C 2.607 179.461 176.870 -0.028 0.000 1.077 214 L CA 2.600 57.445 54.840 0.008 0.000 0.747 214 L CB -0.862 41.210 42.059 0.021 0.000 0.896 214 L HN 0.359 nan 8.230 nan 0.000 0.432 215 S N -1.642 114.036 115.700 -0.036 0.000 2.368 215 S HA -0.204 4.261 4.470 -0.007 0.000 0.225 215 S C 1.902 176.459 174.600 -0.072 0.000 1.030 215 S CA 1.930 60.095 58.200 -0.058 0.000 0.999 215 S CB -0.455 62.712 63.200 -0.055 0.000 0.844 215 S HN 0.672 nan 8.310 nan 0.000 0.459 216 T N 2.290 116.804 114.554 -0.066 0.000 2.746 216 T HA 0.024 4.370 4.350 -0.007 0.000 0.267 216 T C 1.724 176.383 174.700 -0.069 0.000 1.039 216 T CA 1.484 63.533 62.100 -0.085 0.000 1.142 216 T CB -0.389 68.432 68.868 -0.078 0.000 0.866 216 T HN 0.393 nan 8.240 nan 0.000 0.444 217 I N 0.694 121.237 120.570 -0.045 0.000 2.163 217 I HA -0.164 4.002 4.170 -0.007 0.000 0.243 217 I C 2.252 178.342 176.117 -0.046 0.000 1.085 217 I CA 1.293 62.573 61.300 -0.034 0.000 1.347 217 I CB -0.362 37.630 38.000 -0.014 0.000 1.044 217 I HN 0.195 nan 8.210 nan 0.000 0.408 218 L N -0.158 121.028 121.223 -0.062 0.000 2.056 218 L HA -0.169 4.167 4.340 -0.007 0.000 0.207 218 L C 2.673 179.488 176.870 -0.092 0.000 1.078 218 L CA 1.148 55.938 54.840 -0.082 0.000 0.749 218 L CB -0.621 41.377 42.059 -0.101 0.000 0.901 218 L HN 0.222 nan 8.230 nan 0.000 0.433 219 E N -0.019 120.119 120.200 -0.102 0.000 2.051 219 E HA -0.213 4.133 4.350 -0.007 0.000 0.192 219 E C 2.249 178.781 176.600 -0.113 0.000 0.991 219 E CA 1.097 57.421 56.400 -0.127 0.000 0.799 219 E CB -0.141 29.472 29.700 -0.144 0.000 0.748 219 E HN 0.483 nan 8.360 nan 0.000 0.449 220 Q N -0.081 119.674 119.800 -0.074 0.000 2.172 220 Q HA -0.030 4.306 4.340 -0.007 0.000 0.200 220 Q C 2.180 178.257 176.000 0.128 0.000 0.964 220 Q CA 0.945 56.754 55.803 0.011 0.000 0.855 220 Q CB -0.469 28.295 28.738 0.043 0.000 0.918 220 Q HN 0.249 nan 8.270 nan 0.000 0.444 221 T N 1.453 116.044 114.554 0.063 0.000 2.746 221 T HA -0.116 4.230 4.350 -0.007 0.000 0.267 221 T C 1.857 176.597 174.700 0.067 0.000 1.039 221 T CA 1.407 63.551 62.100 0.073 0.000 1.142 221 T CB -0.170 68.687 68.868 -0.018 0.000 0.866 221 T HN 0.404 nan 8.240 nan 0.000 0.444 222 A N 1.672 124.468 122.820 -0.040 0.000 1.972 222 A HA -0.041 4.275 4.320 -0.007 0.000 0.219 222 A C 2.226 179.727 177.584 -0.139 0.000 1.169 222 A CA 1.181 53.154 52.037 -0.107 0.000 0.635 222 A CB -0.511 18.365 19.000 -0.206 0.000 0.810 222 A HN 0.311 nan 8.150 nan 0.000 0.446 223 M N -1.439 118.061 119.600 -0.167 0.000 2.296 223 M HA -0.027 4.449 4.480 -0.007 0.000 0.265 223 M C 1.747 177.817 176.300 -0.383 0.000 1.064 223 M CA 0.991 56.085 55.300 -0.344 0.000 1.109 223 M CB -1.472 30.785 32.600 -0.572 0.000 1.396 223 M HN 0.461 nan 8.290 nan 0.000 0.430 224 F N 0.791 120.638 119.950 -0.171 0.000 2.113 224 F HA -0.153 4.370 4.527 -0.007 0.000 0.297 224 F C 2.585 178.344 175.800 -0.068 0.000 1.103 224 F CA 1.564 59.507 58.000 -0.094 0.000 1.248 224 F CB -0.613 38.356 39.000 -0.051 0.000 0.999 224 F HN 0.251 nan 8.300 nan 0.000 0.475 225 E N 0.039 120.295 120.200 0.093 0.000 2.153 225 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 225 E C 2.007 178.611 176.600 0.008 0.000 0.988 225 E CA 1.074 57.503 56.400 0.049 0.000 0.811 225 E CB -0.140 29.578 29.700 0.030 0.000 0.746 225 E HN 0.371 nan 8.360 nan 0.000 0.466 226 M N -1.198 118.369 119.600 -0.055 0.000 2.619 226 M HA 0.085 4.561 4.480 -0.007 0.000 0.251 226 M C 1.351 177.625 176.300 -0.043 0.000 1.106 226 M CA 0.858 56.127 55.300 -0.052 0.000 1.086 226 M CB 0.743 33.261 32.600 -0.138 0.000 1.465 226 M HN 0.355 nan 8.290 nan 0.000 0.506 227 G N 0.147 108.908 108.800 -0.065 0.000 2.179 227 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.260 227 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.260 227 G C 0.497 175.336 174.900 -0.102 0.000 0.977 227 G CA 0.512 45.580 45.100 -0.053 0.000 0.641 227 G HN 0.393 nan 8.290 nan 0.000 0.533 228 D N 0.489 120.774 120.400 -0.192 0.000 2.219 228 D HA 0.215 4.850 4.640 -0.007 0.000 0.205 228 D C 2.228 178.351 176.300 -0.294 0.000 0.970 228 D CA 1.379 55.260 54.000 -0.199 0.000 0.851 228 D CB -0.237 40.394 40.800 -0.282 0.000 0.943 228 D HN 0.798 nan 8.370 nan 0.000 0.488 229 A N 0.581 123.042 122.820 -0.598 0.000 2.988 229 A HA 0.370 4.685 4.320 -0.007 0.000 0.288 229 A C 0.004 177.362 177.584 -0.377 0.000 1.385 229 A CA -0.248 51.382 52.037 -0.679 0.000 1.001 229 A CB 0.021 18.021 19.000 -1.667 0.000 1.071 229 A HN -0.057 nan 8.150 nan 0.000 0.608 230 V N -0.393 119.459 119.914 -0.105 0.000 2.555 230 V HA 0.734 4.850 4.120 -0.007 0.000 0.302 230 V C 1.055 177.200 176.094 0.085 0.000 1.038 230 V CA 0.463 62.775 62.300 0.020 0.000 0.887 230 V CB 0.835 32.675 31.823 0.028 0.000 0.991 230 V HN 1.215 nan 8.190 nan 0.000 0.434 231 G N 4.353 113.218 108.800 0.108 0.000 2.514 231 G HA2 -0.107 3.848 3.960 -0.007 0.000 0.265 231 G HA3 -0.107 3.848 3.960 -0.007 0.000 0.265 231 G C 1.115 176.057 174.900 0.070 0.000 1.150 231 G CA 0.286 45.437 45.100 0.086 0.000 0.959 231 G HN 1.594 nan 8.290 nan 0.000 0.556 232 A N -1.086 121.713 122.820 -0.036 0.000 2.024 232 A HA 0.326 4.641 4.320 -0.007 0.000 0.220 232 A C 1.899 179.312 177.584 -0.285 0.000 1.164 232 A CA 2.529 54.441 52.037 -0.208 0.000 0.643 232 A CB -0.367 18.388 19.000 -0.408 0.000 0.806 232 A HN 0.948 nan 8.150 nan 0.000 0.451 233 F N -0.970 119.047 119.950 0.112 0.000 2.653 233 F HA 0.228 4.750 4.527 -0.008 0.000 0.304 233 F C 1.692 177.585 175.800 0.155 0.000 1.092 233 F CA -0.025 58.057 58.000 0.136 0.000 1.279 233 F CB 0.044 39.164 39.000 0.201 0.000 1.044 233 F HN 0.349 nan 8.300 nan 0.000 0.564 234 E N 1.308 121.636 120.200 0.213 0.000 2.038 234 E HA -0.258 4.088 4.350 -0.007 0.000 0.195 234 E C 2.455 179.115 176.600 0.100 0.000 1.000 234 E CA 1.416 57.926 56.400 0.184 0.000 0.803 234 E CB 0.018 29.912 29.700 0.324 0.000 0.750 234 E HN 0.361 nan 8.360 nan 0.000 0.448 235 R N 0.049 120.428 120.500 -0.201 0.000 2.096 235 R HA -0.125 4.211 4.340 -0.007 0.000 0.235 235 R C 2.474 178.702 176.300 -0.120 0.000 1.127 235 R CA 1.495 57.289 56.100 -0.509 0.000 0.968 235 R CB -0.208 29.506 30.300 -0.976 0.000 0.861 235 R HN 0.304 nan 8.270 nan 0.000 0.440 236 M N -0.161 119.441 119.600 0.004 0.000 2.117 236 M HA -0.201 4.275 4.480 -0.007 0.000 0.262 236 M C 1.765 178.087 176.300 0.036 0.000 1.065 236 M CA 1.632 56.955 55.300 0.038 0.000 1.114 236 M CB -0.177 32.478 32.600 0.092 0.000 1.361 236 M HN 0.320 nan 8.290 nan 0.000 0.408 237 H N 0.184 119.335 119.070 0.136 0.000 2.321 237 H HA -0.139 4.413 4.556 -0.007 0.000 0.300 237 H C 2.173 177.566 175.328 0.109 0.000 1.087 237 H CA 1.897 57.999 56.048 0.090 0.000 1.319 237 H CB -0.545 29.186 29.762 -0.052 0.000 1.379 237 H HN 0.416 nan 8.280 nan 0.000 0.501 238 L N 0.389 121.764 121.223 0.254 0.000 2.046 238 L HA -0.188 4.147 4.340 -0.007 0.000 0.208 238 L C 2.733 179.702 176.870 0.165 0.000 1.077 238 L CA 0.781 55.756 54.840 0.225 0.000 0.747 238 L CB -0.431 41.764 42.059 0.227 0.000 0.896 238 L HN 0.161 nan 8.230 nan 0.000 0.432 239 L N -0.641 120.676 121.223 0.156 0.000 2.083 239 L HA -0.127 4.208 4.340 -0.007 0.000 0.209 239 L C 2.651 179.691 176.870 0.283 0.000 1.083 239 L CA 1.225 56.213 54.840 0.248 0.000 0.752 239 L CB -1.045 41.133 42.059 0.199 0.000 0.899 239 L HN 0.313 nan 8.230 nan 0.000 0.433 240 G N 0.314 109.241 108.800 0.213 0.000 2.421 240 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.216 240 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.216 240 G C 1.564 176.478 174.900 0.023 0.000 1.171 240 G CA 0.838 46.047 45.100 0.180 0.000 0.775 240 G HN 0.245 nan 8.290 nan 0.000 0.543 241 L N 1.441 122.662 121.223 -0.002 0.000 2.012 241 L HA 0.049 4.385 4.340 -0.007 0.000 0.210 241 L C 2.973 179.842 176.870 -0.001 0.000 1.073 241 L CA 2.535 57.367 54.840 -0.014 0.000 0.748 241 L CB -0.772 41.306 42.059 0.032 0.000 0.891 241 L HN 0.231 nan 8.230 nan 0.000 0.431 242 A N -1.720 121.113 122.820 0.022 0.000 1.872 242 A HA -0.168 4.148 4.320 -0.007 0.000 0.214 242 A C 2.115 179.598 177.584 -0.169 0.000 1.187 242 A CA 1.722 53.708 52.037 -0.086 0.000 0.614 242 A CB -1.033 17.898 19.000 -0.114 0.000 0.826 242 A HN 0.562 nan 8.150 nan 0.000 0.442 243 Y N -0.771 119.536 120.300 0.010 0.000 2.286 243 Y HA -0.054 4.492 4.550 -0.006 0.000 0.293 243 Y C 2.649 178.524 175.900 -0.041 0.000 1.124 243 Y CA 1.671 59.757 58.100 -0.023 0.000 1.178 243 Y CB -0.053 38.392 38.460 -0.024 0.000 1.010 243 Y HN 0.429 nan 8.280 nan 0.000 0.536 244 Q N -1.006 118.854 119.800 0.101 0.000 2.250 244 Q HA 0.034 4.370 4.340 -0.007 0.000 0.200 244 Q C 2.016 178.008 176.000 -0.014 0.000 0.941 244 Q CA 1.040 56.861 55.803 0.030 0.000 0.872 244 Q CB 0.017 28.774 28.738 0.031 0.000 0.965 244 Q HN 0.475 nan 8.270 nan 0.000 0.480 245 G N -0.463 108.321 108.800 -0.027 0.000 2.784 245 G HA2 0.109 4.065 3.960 -0.007 0.000 0.208 245 G HA3 0.109 4.065 3.960 -0.007 0.000 0.208 245 G C 0.986 175.869 174.900 -0.028 0.000 1.120 245 G CA -0.160 44.919 45.100 -0.035 0.000 0.774 245 G HN 0.189 nan 8.290 nan 0.000 0.528 246 M N 0.641 120.217 119.600 -0.040 0.000 2.589 246 M HA 0.269 4.744 4.480 -0.007 0.000 0.344 246 M C 0.607 176.876 176.300 -0.051 0.000 1.168 246 M CA -0.349 54.927 55.300 -0.041 0.000 0.956 246 M CB 0.250 32.822 32.600 -0.047 0.000 1.370 246 M HN 0.127 nan 8.290 nan 0.000 0.518 247 N N 2.464 121.134 118.700 -0.051 0.000 2.716 247 N HA -0.157 4.578 4.740 -0.007 0.000 0.250 247 N C -0.303 175.140 175.510 -0.111 0.000 1.033 247 N CA 0.736 53.755 53.050 -0.053 0.000 0.727 247 N CB -0.534 37.950 38.487 -0.005 0.000 0.950 247 N HN 0.599 nan 8.380 nan 0.000 0.541 248 A N 0.467 123.147 122.820 -0.233 0.000 2.531 248 A HA 0.288 4.604 4.320 -0.007 0.000 0.236 248 A C 1.066 178.495 177.584 -0.259 0.000 1.062 248 A CA 0.721 52.544 52.037 -0.357 0.000 0.760 248 A CB 0.129 18.583 19.000 -0.910 0.000 0.995 248 A HN 0.570 nan 8.150 nan 0.000 0.501 249 D N 0.046 120.419 120.400 -0.045 0.000 3.039 249 D HA -0.217 4.419 4.640 -0.007 0.000 0.222 249 D C 0.507 176.658 176.300 -0.248 0.000 1.179 249 D CA 1.901 55.923 54.000 0.037 0.000 0.880 249 D CB -1.341 39.537 40.800 0.129 0.000 1.115 249 D HN 0.874 nan 8.370 nan 0.000 0.416 250 N N -1.800 116.592 118.700 -0.515 0.000 2.741 250 N HA -0.244 4.491 4.740 -0.007 0.000 0.251 250 N C 0.846 176.222 175.510 -0.223 0.000 1.112 250 N CA 0.986 53.644 53.050 -0.655 0.000 0.750 250 N CB -1.060 36.709 38.487 -1.197 0.000 1.119 250 N HN 0.415 nan 8.380 nan 0.000 0.561 251 L N -0.656 120.493 121.223 -0.123 0.000 2.072 251 L HA 0.103 4.438 4.340 -0.007 0.000 0.205 251 L C 1.924 178.770 176.870 -0.041 0.000 1.079 251 L CA 1.574 56.369 54.840 -0.075 0.000 0.752 251 L CB -0.579 41.423 42.059 -0.094 0.000 0.906 251 L HN 0.132 nan 8.230 nan 0.000 0.436 252 V N -0.538 119.363 119.914 -0.021 0.000 2.343 252 V HA -0.300 3.816 4.120 -0.007 0.000 0.247 252 V C 2.339 178.440 176.094 0.011 0.000 1.051 252 V CA 2.086 64.378 62.300 -0.014 0.000 1.036 252 V CB -0.791 31.029 31.823 -0.005 0.000 0.654 252 V HN 0.518 nan 8.190 nan 0.000 0.451 253 F N 1.419 121.302 119.950 -0.111 0.000 2.102 253 F HA -0.201 4.321 4.527 -0.007 0.000 0.298 253 F C 2.181 177.928 175.800 -0.089 0.000 1.105 253 F CA 2.103 60.043 58.000 -0.100 0.000 1.239 253 F CB -0.277 38.643 39.000 -0.133 0.000 0.991 253 F HN 0.213 nan 8.300 nan 0.000 0.474 254 D N 0.208 120.702 120.400 0.156 0.000 2.219 254 D HA -0.098 4.537 4.640 -0.007 0.000 0.205 254 D C 2.379 178.669 176.300 -0.017 0.000 0.970 254 D CA 1.014 55.058 54.000 0.073 0.000 0.851 254 D CB -0.249 40.582 40.800 0.052 0.000 0.943 254 D HN 0.339 nan 8.370 nan 0.000 0.488 255 L N -0.051 121.153 121.223 -0.032 0.000 2.131 255 L HA -0.079 4.257 4.340 -0.007 0.000 0.206 255 L C 2.411 179.241 176.870 -0.066 0.000 1.087 255 L CA 0.368 55.187 54.840 -0.034 0.000 0.767 255 L CB -0.132 41.913 42.059 -0.024 0.000 0.917 255 L HN -0.083 nan 8.230 nan 0.000 0.441 256 V N 0.193 120.036 119.914 -0.118 0.000 2.343 256 V HA -0.316 3.800 4.120 -0.007 0.000 0.247 256 V C 2.540 178.520 176.094 -0.190 0.000 1.051 256 V CA 1.889 64.093 62.300 -0.160 0.000 1.036 256 V CB -0.515 31.175 31.823 -0.221 0.000 0.654 256 V HN 0.426 nan 8.190 nan 0.000 0.451 257 K N 0.377 120.625 120.400 -0.254 0.000 2.057 257 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 257 K C 2.106 178.649 176.600 -0.096 0.000 1.049 257 K CA 1.582 57.744 56.287 -0.209 0.000 0.931 257 K CB -0.328 32.059 32.500 -0.188 0.000 0.714 257 K HN 0.435 nan 8.250 nan 0.000 0.440 258 A N 0.690 123.473 122.820 -0.061 0.000 2.066 258 A HA -0.052 4.264 4.320 -0.007 0.000 0.218 258 A C 1.393 178.962 177.584 -0.024 0.000 1.157 258 A CA 1.205 53.226 52.037 -0.027 0.000 0.670 258 A CB -0.124 18.871 19.000 -0.009 0.000 0.804 258 A HN 0.377 nan 8.150 nan 0.000 0.453 259 N N -1.213 117.465 118.700 -0.036 0.000 2.171 259 N HA 0.042 4.778 4.740 -0.007 0.000 0.212 259 N C 1.527 177.019 175.510 -0.030 0.000 1.184 259 N CA 0.737 53.774 53.050 -0.021 0.000 0.888 259 N CB 0.547 39.029 38.487 -0.009 0.000 1.038 259 N HN 0.411 nan 8.380 nan 0.000 0.517 260 G N 1.429 110.198 108.800 -0.051 0.000 2.403 260 G HA2 -0.181 3.774 3.960 -0.007 0.000 0.216 260 G HA3 -0.181 3.774 3.960 -0.007 0.000 0.216 260 G C 1.649 176.529 174.900 -0.035 0.000 1.154 260 G CA 0.566 45.635 45.100 -0.053 0.000 0.784 260 G HN 0.197 nan 8.290 nan 0.000 0.538 261 K N -0.036 120.346 120.400 -0.029 0.000 2.057 261 K HA -0.003 4.313 4.320 -0.007 0.000 0.206 261 K C 1.654 178.247 176.600 -0.011 0.000 1.050 261 K CA 1.365 57.641 56.287 -0.019 0.000 0.935 261 K CB 0.025 32.516 32.500 -0.015 0.000 0.715 261 K HN 0.328 nan 8.250 nan 0.000 0.439 262 E N -0.851 119.344 120.200 -0.008 0.000 2.712 262 E HA 0.099 4.445 4.350 -0.007 0.000 0.221 262 E C 0.213 176.814 176.600 0.001 0.000 0.943 262 E CA -0.372 56.026 56.400 -0.003 0.000 1.259 262 E CB 1.391 31.090 29.700 -0.001 0.000 1.167 262 E HN 0.178 nan 8.360 nan 0.000 0.569 263 G N 1.260 110.060 108.800 -0.000 0.000 2.580 263 G HA2 0.424 4.380 3.960 -0.007 0.000 0.278 263 G HA3 0.424 4.380 3.960 -0.007 0.000 0.278 263 G C 0.173 175.081 174.900 0.014 0.000 1.212 263 G CA 0.111 45.216 45.100 0.007 0.000 0.939 263 G HN 0.055 nan 8.290 nan 0.000 0.513 264 T N -3.707 110.862 114.554 0.026 0.000 2.831 264 T HA 0.397 4.742 4.350 -0.007 0.000 0.287 264 T C 1.157 175.893 174.700 0.060 0.000 1.070 264 T CA -0.225 61.897 62.100 0.036 0.000 1.010 264 T CB 1.262 70.149 68.868 0.031 0.000 1.264 264 T HN 0.206 nan 8.240 nan 0.000 0.532 265 V N 1.088 121.051 119.914 0.081 0.000 2.343 265 V HA -0.000 4.115 4.120 -0.007 0.000 0.247 265 V C 2.906 179.078 176.094 0.130 0.000 1.051 265 V CA 2.573 64.957 62.300 0.139 0.000 1.036 265 V CB -1.457 30.466 31.823 0.165 0.000 0.654 265 V HN 1.100 nan 8.190 nan 0.000 0.451 266 G N 0.138 108.988 108.800 0.083 0.000 2.422 266 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.218 266 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.218 266 G C 1.867 176.799 174.900 0.052 0.000 1.146 266 G CA 1.410 46.544 45.100 0.058 0.000 0.769 266 G HN 0.653 nan 8.290 nan 0.000 0.547 267 S N 0.110 115.840 115.700 0.050 0.000 2.406 267 S HA -0.037 4.428 4.470 -0.007 0.000 0.228 267 S C 2.277 176.909 174.600 0.054 0.000 1.020 267 S CA 1.208 59.433 58.200 0.042 0.000 0.965 267 S CB -0.318 62.901 63.200 0.030 0.000 0.798 267 S HN 0.096 nan 8.310 nan 0.000 0.488 268 V N 2.237 122.197 119.914 0.078 0.000 2.343 268 V HA -0.133 3.983 4.120 -0.007 0.000 0.247 268 V C 2.464 178.640 176.094 0.137 0.000 1.051 268 V CA 1.855 64.218 62.300 0.104 0.000 1.036 268 V CB -0.792 31.109 31.823 0.131 0.000 0.654 268 V HN 0.486 nan 8.190 nan 0.000 0.451 269 I N 0.436 121.082 120.570 0.128 0.000 2.163 269 I HA -0.282 3.884 4.170 -0.007 0.000 0.243 269 I C 2.641 178.781 176.117 0.038 0.000 1.085 269 I CA 1.668 62.990 61.300 0.037 0.000 1.347 269 I CB -0.525 37.425 38.000 -0.083 0.000 1.044 269 I HN 0.304 nan 8.210 nan 0.000 0.408 270 A N 0.115 122.954 122.820 0.033 0.000 1.930 270 A HA -0.225 4.091 4.320 -0.007 0.000 0.217 270 A C 1.918 179.521 177.584 0.031 0.000 1.175 270 A CA 1.979 54.029 52.037 0.020 0.000 0.627 270 A CB -0.524 18.489 19.000 0.021 0.000 0.815 270 A HN 0.335 nan 8.150 nan 0.000 0.443 271 D N -0.405 120.023 120.400 0.046 0.000 2.144 271 D HA -0.108 4.528 4.640 -0.007 0.000 0.200 271 D C 1.838 178.179 176.300 0.067 0.000 0.978 271 D CA 0.695 54.724 54.000 0.048 0.000 0.833 271 D CB -0.212 40.613 40.800 0.042 0.000 0.961 271 D HN 0.319 nan 8.370 nan 0.000 0.470 272 L N 0.667 121.945 121.223 0.091 0.000 2.131 272 L HA -0.060 4.276 4.340 -0.007 0.000 0.206 272 L C 1.982 178.950 176.870 0.163 0.000 1.087 272 L CA 0.935 55.851 54.840 0.128 0.000 0.767 272 L CB -0.464 41.691 42.059 0.159 0.000 0.917 272 L HN -0.092 nan 8.230 nan 0.000 0.441 273 V N 0.744 120.725 119.914 0.112 0.000 2.343 273 V HA -0.277 3.839 4.120 -0.007 0.000 0.247 273 V C 2.510 178.601 176.094 -0.004 0.000 1.051 273 V CA 1.911 64.234 62.300 0.040 0.000 1.036 273 V CB -0.547 31.215 31.823 -0.102 0.000 0.654 273 V HN 0.469 nan 8.190 nan 0.000 0.451 274 E N -0.037 120.174 120.200 0.019 0.000 2.077 274 E HA -0.263 4.083 4.350 -0.007 0.000 0.193 274 E C 2.388 179.028 176.600 0.067 0.000 0.989 274 E CA 1.326 57.742 56.400 0.027 0.000 0.800 274 E CB -0.191 29.528 29.700 0.031 0.000 0.746 274 E HN 0.371 nan 8.360 nan 0.000 0.452 275 R N 1.211 121.776 120.500 0.109 0.000 2.090 275 R HA -0.013 4.323 4.340 -0.007 0.000 0.228 275 R C 1.949 178.392 176.300 0.239 0.000 1.110 275 R CA 1.536 57.731 56.100 0.159 0.000 0.973 275 R CB -0.571 29.818 30.300 0.147 0.000 0.869 275 R HN 0.127 nan 8.270 nan 0.000 0.440 276 A N 0.577 123.555 122.820 0.265 0.000 1.930 276 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 276 A C 2.029 179.634 177.584 0.035 0.000 1.175 276 A CA 1.356 53.497 52.037 0.172 0.000 0.627 276 A CB -0.663 18.517 19.000 0.301 0.000 0.815 276 A HN 0.358 nan 8.150 nan 0.000 0.443 277 L N 0.009 121.245 121.223 0.022 0.000 2.017 277 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 277 L C 2.313 179.206 176.870 0.038 0.000 1.073 277 L CA 2.710 57.559 54.840 0.014 0.000 0.745 277 L CB -0.638 41.431 42.059 0.017 0.000 0.894 277 L HN 0.514 nan 8.230 nan 0.000 0.432 278 E N -0.406 119.830 120.200 0.059 0.000 2.118 278 E HA -0.235 4.111 4.350 -0.007 0.000 0.195 278 E C 1.479 178.119 176.600 0.068 0.000 0.992 278 E CA 1.660 58.098 56.400 0.063 0.000 0.804 278 E CB -0.200 29.543 29.700 0.072 0.000 0.741 278 E HN 0.519 nan 8.360 nan 0.000 0.458 279 D N -1.121 119.330 120.400 0.085 0.000 2.349 279 D HA 0.117 4.753 4.640 -0.007 0.000 0.224 279 D C 0.973 177.280 176.300 0.011 0.000 1.029 279 D CA 0.937 54.984 54.000 0.078 0.000 0.879 279 D CB 0.255 41.153 40.800 0.162 0.000 0.906 279 D HN 0.354 nan 8.370 nan 0.000 0.528 280 G N 0.235 109.031 108.800 -0.007 0.000 2.148 280 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.254 280 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.254 280 G C 1.252 176.111 174.900 -0.068 0.000 0.981 280 G CA 0.497 45.582 45.100 -0.025 0.000 0.670 280 G HN 0.325 nan 8.290 nan 0.000 0.528 281 V N 0.519 120.352 119.914 -0.135 0.000 2.453 281 V HA 0.172 4.287 4.120 -0.007 0.000 0.247 281 V C 1.683 177.714 176.094 -0.105 0.000 1.048 281 V CA 2.123 64.309 62.300 -0.190 0.000 1.049 281 V CB -0.402 31.143 31.823 -0.464 0.000 0.672 281 V HN 0.793 nan 8.190 nan 0.000 0.457 282 I N -1.438 119.073 120.570 -0.097 0.000 3.108 282 I HA 0.704 4.870 4.170 -0.007 0.000 0.312 282 I C -0.776 175.330 176.117 -0.019 0.000 1.095 282 I CA -1.044 60.188 61.300 -0.114 0.000 1.000 282 I CB 2.358 40.190 38.000 -0.280 0.000 1.229 282 I HN 0.118 nan 8.210 nan 0.000 0.454 283 K N 1.625 122.040 120.400 0.026 0.000 2.536 283 K HA 0.579 4.894 4.320 -0.007 0.000 0.269 283 K C -1.705 174.895 176.600 -0.001 0.000 0.965 283 K CA -0.929 55.382 56.287 0.040 0.000 0.860 283 K CB 2.190 34.678 32.500 -0.020 0.000 1.423 283 K HN 0.442 nan 8.250 nan 0.000 0.438 284 V N 2.350 122.179 119.914 -0.143 0.000 2.485 284 V HA -0.031 4.084 4.120 -0.007 0.000 0.287 284 V C 1.376 177.332 176.094 -0.230 0.000 1.022 284 V CA 0.394 62.464 62.300 -0.384 0.000 1.067 284 V CB 0.651 32.242 31.823 -0.388 0.000 0.967 284 V HN 1.027 nan 8.190 nan 0.000 0.479 285 E N 4.433 124.498 120.200 -0.225 0.000 2.251 285 E HA 0.124 4.470 4.350 -0.007 0.000 0.194 285 E C 0.733 177.259 176.600 -0.123 0.000 0.964 285 E CA 0.306 56.622 56.400 -0.141 0.000 0.868 285 E CB 0.518 30.148 29.700 -0.116 0.000 0.828 285 E HN 0.648 nan 8.360 nan 0.000 0.481 286 K N 0.348 120.661 120.400 -0.145 0.000 2.546 286 K HA 0.172 4.487 4.320 -0.007 0.000 0.264 286 K C -1.660 174.876 176.600 -0.107 0.000 0.937 286 K CA -0.659 55.572 56.287 -0.093 0.000 0.833 286 K CB 1.741 34.207 32.500 -0.057 0.000 1.378 286 K HN -0.104 nan 8.250 nan 0.000 0.432 287 E N 4.232 124.389 120.200 -0.072 0.000 2.151 287 E HA 0.285 4.631 4.350 -0.007 0.000 0.275 287 E C -0.198 176.404 176.600 0.004 0.000 0.936 287 E CA -0.527 55.844 56.400 -0.048 0.000 0.777 287 E CB 1.812 31.482 29.700 -0.051 0.000 1.108 287 E HN 0.411 nan 8.360 nan 0.000 0.401 288 L N 0.747 122.007 121.223 0.062 0.000 2.874 288 L HA 0.332 4.668 4.340 -0.007 0.000 0.229 288 L C 0.693 177.605 176.870 0.070 0.000 1.200 288 L CA -0.761 54.121 54.840 0.070 0.000 0.976 288 L CB 0.480 42.599 42.059 0.100 0.000 1.887 288 L HN 0.355 nan 8.230 nan 0.000 0.543 289 T N 0.638 115.226 114.554 0.058 0.000 2.752 289 T HA 0.046 4.392 4.350 -0.007 0.000 0.295 289 T C -0.465 174.285 174.700 0.084 0.000 0.923 289 T CA -0.111 62.016 62.100 0.046 0.000 1.112 289 T CB -0.160 68.721 68.868 0.023 0.000 0.884 289 T HN 0.545 nan 8.240 nan 0.000 0.525 290 D N 1.946 122.388 120.400 0.071 0.000 2.701 290 D HA -0.216 4.420 4.640 -0.007 0.000 0.235 290 D C -0.580 175.810 176.300 0.150 0.000 1.155 290 D CA 1.143 55.190 54.000 0.078 0.000 0.649 290 D CB -1.157 39.682 40.800 0.065 0.000 1.050 290 D HN 0.725 nan 8.370 nan 0.000 0.425 291 Y N -0.452 119.839 120.300 -0.014 0.000 2.348 291 Y HA 0.265 4.811 4.550 -0.006 0.000 0.321 291 Y C -0.928 174.941 175.900 -0.051 0.000 1.163 291 Y CA -0.938 57.157 58.100 -0.009 0.000 1.070 291 Y CB 1.134 39.598 38.460 0.006 0.000 1.250 291 Y HN -0.258 nan 8.280 nan 0.000 0.425 292 K N 5.242 125.363 120.400 -0.465 0.000 2.227 292 K HA 0.549 4.864 4.320 -0.007 0.000 0.280 292 K C -1.052 175.193 176.600 -0.592 0.000 1.041 292 K CA -0.779 55.215 56.287 -0.488 0.000 0.905 292 K CB 1.539 33.690 32.500 -0.581 0.000 1.068 292 K HN 0.373 nan 8.250 nan 0.000 0.470 293 V N 4.809 124.522 119.914 -0.334 0.000 2.406 293 V HA 0.160 4.275 4.120 -0.007 0.000 0.272 293 V C -0.545 175.341 176.094 -0.348 0.000 1.043 293 V CA -0.691 61.510 62.300 -0.167 0.000 0.915 293 V CB -0.302 31.513 31.823 -0.014 0.000 0.988 293 V HN 0.533 nan 8.190 nan 0.000 0.466 294 Y N 2.714 122.905 120.300 -0.182 0.000 2.320 294 Y HA 0.706 5.252 4.550 -0.006 0.000 0.324 294 Y C 0.904 176.656 175.900 -0.246 0.000 1.190 294 Y CA 0.011 57.972 58.100 -0.232 0.000 1.215 294 Y CB 1.679 39.946 38.460 -0.323 0.000 1.221 294 Y HN 0.727 nan 8.280 nan 0.000 0.486 295 G N -0.107 108.641 108.800 -0.087 0.000 2.630 295 G HA2 0.567 4.522 3.960 -0.007 0.000 0.296 295 G HA3 0.567 4.522 3.960 -0.007 0.000 0.296 295 G C -1.396 173.409 174.900 -0.159 0.000 1.285 295 G CA -0.790 44.231 45.100 -0.132 0.000 0.958 295 G HN 0.516 nan 8.290 nan 0.000 0.479 296 T N -1.213 113.251 114.554 -0.150 0.000 2.933 296 T HA 0.408 4.754 4.350 -0.007 0.000 0.305 296 T C -0.388 174.274 174.700 -0.064 0.000 1.092 296 T CA -0.306 61.724 62.100 -0.115 0.000 1.008 296 T CB 1.740 70.533 68.868 -0.125 0.000 1.102 296 T HN 0.552 nan 8.240 nan 0.000 0.469 297 D N 2.007 122.382 120.400 -0.042 0.000 2.328 297 D HA 0.168 4.803 4.640 -0.007 0.000 0.221 297 D C 0.036 176.332 176.300 -0.007 0.000 1.072 297 D CA 0.005 53.990 54.000 -0.025 0.000 0.850 297 D CB 0.384 41.172 40.800 -0.021 0.000 0.922 297 D HN 0.407 nan 8.370 nan 0.000 0.516 298 D N 0.268 120.671 120.400 0.006 0.000 2.429 298 D HA 0.110 4.745 4.640 -0.007 0.000 0.255 298 D C 0.830 177.181 176.300 0.086 0.000 1.257 298 D CA -0.496 53.522 54.000 0.029 0.000 0.890 298 D CB 0.642 41.448 40.800 0.010 0.000 1.267 298 D HN -0.169 nan 8.370 nan 0.000 0.521 299 L N 2.163 123.447 121.223 0.102 0.000 2.079 299 L HA -0.035 4.301 4.340 -0.007 0.000 0.210 299 L C 2.528 179.545 176.870 0.245 0.000 1.081 299 L CA 1.964 56.927 54.840 0.206 0.000 0.752 299 L CB -0.472 41.673 42.059 0.145 0.000 0.896 299 L HN 0.484 nan 8.230 nan 0.000 0.433 300 A N -1.459 121.457 122.820 0.159 0.000 1.930 300 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 300 A C 2.279 179.896 177.584 0.054 0.000 1.175 300 A CA 1.998 54.102 52.037 0.113 0.000 0.627 300 A CB -0.493 18.544 19.000 0.061 0.000 0.815 300 A HN 0.371 nan 8.150 nan 0.000 0.443 301 M N -1.097 118.527 119.600 0.041 0.000 2.288 301 M HA 0.004 4.480 4.480 -0.007 0.000 0.266 301 M C 1.847 178.128 176.300 -0.031 0.000 1.072 301 M CA 1.033 56.317 55.300 -0.027 0.000 1.132 301 M CB -0.535 32.017 32.600 -0.080 0.000 1.386 301 M HN 0.709 nan 8.290 nan 0.000 0.432 302 W N 0.582 121.813 121.300 -0.115 0.000 2.358 302 W HA -0.274 4.383 4.660 -0.005 0.000 0.303 302 W C 1.635 178.148 176.519 -0.009 0.000 1.208 302 W CA 1.769 59.058 57.345 -0.094 0.000 1.274 302 W CB -0.697 28.726 29.460 -0.061 0.000 1.138 302 W HN 0.413 nan 8.180 nan 0.000 0.515 303 N N 1.129 119.690 118.700 -0.231 0.000 2.166 303 N HA -0.158 4.578 4.740 -0.007 0.000 0.186 303 N C 1.956 177.248 175.510 -0.363 0.000 1.019 303 N CA 2.596 55.381 53.050 -0.441 0.000 0.856 303 N CB -0.645 37.670 38.487 -0.286 0.000 0.993 303 N HN 0.119 nan 8.380 nan 0.000 0.426 304 A N -0.902 121.821 122.820 -0.161 0.000 1.929 304 A HA -0.062 4.253 4.320 -0.007 0.000 0.216 304 A C 1.841 179.370 177.584 -0.092 0.000 1.176 304 A CA 0.882 52.895 52.037 -0.041 0.000 0.628 304 A CB -0.925 18.082 19.000 0.012 0.000 0.816 304 A HN 0.413 nan 8.150 nan 0.000 0.444 305 Y N 0.048 120.110 120.300 -0.396 0.000 2.145 305 Y HA -0.094 4.452 4.550 -0.007 0.000 0.286 305 Y C 2.955 178.647 175.900 -0.347 0.000 1.145 305 Y CA 0.622 58.521 58.100 -0.335 0.000 1.148 305 Y CB -0.841 37.471 38.460 -0.248 0.000 0.981 305 Y HN 0.321 nan 8.280 nan 0.000 0.507 306 A N -0.163 122.355 122.820 -0.502 0.000 1.940 306 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 306 A C 2.455 179.931 177.584 -0.180 0.000 1.176 306 A CA 1.989 53.749 52.037 -0.462 0.000 0.631 306 A CB -1.198 17.246 19.000 -0.926 0.000 0.814 306 A HN 0.410 nan 8.150 nan 0.000 0.446 307 A N -0.287 122.416 122.820 -0.194 0.000 1.898 307 A HA 0.228 4.544 4.320 -0.007 0.000 0.216 307 A C 2.495 180.020 177.584 -0.097 0.000 1.181 307 A CA 1.852 53.833 52.037 -0.095 0.000 0.620 307 A CB -0.964 18.087 19.000 0.086 0.000 0.819 307 A HN 1.049 nan 8.150 nan 0.000 0.442 308 A N -0.333 122.446 122.820 -0.067 0.000 1.933 308 A HA 0.106 4.421 4.320 -0.007 0.000 0.218 308 A C 2.389 179.903 177.584 -0.117 0.000 1.175 308 A CA 1.927 53.926 52.037 -0.063 0.000 0.628 308 A CB -1.368 17.605 19.000 -0.045 0.000 0.814 308 A HN 0.712 nan 8.150 nan 0.000 0.444 309 G N -0.109 108.626 108.800 -0.109 0.000 2.440 309 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.218 309 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.218 309 G C 1.486 176.107 174.900 -0.465 0.000 1.154 309 G CA 1.235 46.289 45.100 -0.076 0.000 0.767 309 G HN 0.514 nan 8.290 nan 0.000 0.552 310 L N 0.099 120.808 121.223 -0.858 0.000 2.046 310 L HA 0.019 4.355 4.340 -0.007 0.000 0.208 310 L C 2.670 179.257 176.870 -0.472 0.000 1.077 310 L CA 2.424 56.591 54.840 -1.122 0.000 0.747 310 L CB -0.450 41.179 42.059 -0.716 0.000 0.896 310 L HN 0.277 nan 8.230 nan 0.000 0.432 311 M N -0.186 119.252 119.600 -0.270 0.000 2.086 311 M HA -0.105 4.371 4.480 -0.007 0.000 0.261 311 M C 2.205 178.429 176.300 -0.128 0.000 1.067 311 M CA 2.172 57.382 55.300 -0.149 0.000 1.116 311 M CB -0.840 31.704 32.600 -0.092 0.000 1.348 311 M HN 0.298 nan 8.290 nan 0.000 0.407 312 A N -0.375 122.367 122.820 -0.130 0.000 1.933 312 A HA 0.071 4.386 4.320 -0.007 0.000 0.218 312 A C 2.365 179.904 177.584 -0.075 0.000 1.175 312 A CA 1.997 53.981 52.037 -0.088 0.000 0.628 312 A CB -1.410 17.549 19.000 -0.069 0.000 0.814 312 A HN 0.658 nan 8.150 nan 0.000 0.444 313 A N -1.098 121.660 122.820 -0.104 0.000 1.933 313 A HA -0.069 4.246 4.320 -0.007 0.000 0.218 313 A C 2.290 179.857 177.584 -0.028 0.000 1.175 313 A CA 2.236 54.255 52.037 -0.029 0.000 0.628 313 A CB -1.137 17.875 19.000 0.020 0.000 0.814 313 A HN 0.419 nan 8.150 nan 0.000 0.444 314 T N -0.014 114.499 114.554 -0.068 0.000 2.777 314 T HA -0.118 4.228 4.350 -0.007 0.000 0.266 314 T C 1.947 176.636 174.700 -0.018 0.000 1.040 314 T CA 1.743 63.827 62.100 -0.027 0.000 1.141 314 T CB -0.302 68.545 68.868 -0.035 0.000 0.868 314 T HN 0.448 nan 8.240 nan 0.000 0.444 315 M N 0.465 120.044 119.600 -0.035 0.000 2.149 315 M HA -0.093 4.382 4.480 -0.007 0.000 0.261 315 M C 2.388 178.670 176.300 -0.029 0.000 1.064 315 M CA 1.263 56.543 55.300 -0.033 0.000 1.102 315 M CB -0.481 32.088 32.600 -0.052 0.000 1.369 315 M HN 0.096 nan 8.290 nan 0.000 0.408 316 V N 0.350 120.248 119.914 -0.027 0.000 2.323 316 V HA -0.216 3.900 4.120 -0.007 0.000 0.244 316 V C 2.058 178.151 176.094 -0.001 0.000 1.041 316 V CA 1.899 64.189 62.300 -0.018 0.000 1.025 316 V CB -0.723 31.094 31.823 -0.010 0.000 0.656 316 V HN 0.475 nan 8.190 nan 0.000 0.451 317 N N 0.022 118.729 118.700 0.012 0.000 2.109 317 N HA -0.140 4.596 4.740 -0.007 0.000 0.188 317 N C 1.863 177.385 175.510 0.020 0.000 1.034 317 N CA 1.466 54.531 53.050 0.024 0.000 0.846 317 N CB -0.143 38.369 38.487 0.042 0.000 1.010 317 N HN 0.308 nan 8.380 nan 0.000 0.425 318 Q N -0.565 119.247 119.800 0.020 0.000 2.245 318 Q HA 0.236 4.572 4.340 -0.007 0.000 0.201 318 Q C 1.865 177.873 176.000 0.013 0.000 0.955 318 Q CA 1.116 56.932 55.803 0.022 0.000 0.870 318 Q CB -0.688 28.068 28.738 0.030 0.000 0.945 318 Q HN 0.465 nan 8.270 nan 0.000 0.461 319 G N 0.054 108.856 108.800 0.003 0.000 2.408 319 G HA2 -0.184 3.771 3.960 -0.007 0.000 0.217 319 G HA3 -0.184 3.771 3.960 -0.007 0.000 0.217 319 G C 1.433 176.331 174.900 -0.003 0.000 1.150 319 G CA 0.809 45.906 45.100 -0.004 0.000 0.776 319 G HN 0.443 nan 8.290 nan 0.000 0.542 320 A N 1.084 123.903 122.820 -0.001 0.000 1.898 320 A HA 0.347 4.663 4.320 -0.007 0.000 0.216 320 A C 2.688 180.275 177.584 0.005 0.000 1.181 320 A CA 2.065 54.102 52.037 0.000 0.000 0.620 320 A CB -0.593 18.408 19.000 0.002 0.000 0.819 320 A HN 0.747 nan 8.150 nan 0.000 0.442 321 A N -1.659 121.168 122.820 0.010 0.000 2.167 321 A HA 0.144 4.460 4.320 -0.007 0.000 0.214 321 A C 1.078 178.670 177.584 0.013 0.000 1.151 321 A CA 0.412 52.457 52.037 0.013 0.000 0.735 321 A CB -0.212 18.799 19.000 0.019 0.000 0.802 321 A HN 0.349 nan 8.150 nan 0.000 0.467 322 R N -1.613 118.893 120.500 0.011 0.000 3.358 322 R HA -0.223 4.112 4.340 -0.007 0.000 0.248 322 R C -0.058 176.252 176.300 0.017 0.000 0.981 322 R CA 0.965 57.073 56.100 0.012 0.000 0.662 322 R CB -2.762 27.544 30.300 0.009 0.000 1.037 322 R HN 1.066 nan 8.270 nan 0.000 0.460 323 A N -1.188 121.645 122.820 0.022 0.000 2.402 323 A HA 0.730 5.046 4.320 -0.007 0.000 0.291 323 A C 0.747 178.352 177.584 0.035 0.000 1.051 323 A CA 0.063 52.115 52.037 0.027 0.000 0.716 323 A CB 1.653 20.668 19.000 0.024 0.000 1.223 323 A HN 0.199 nan 8.150 nan 0.000 0.425 324 A N 1.692 124.537 122.820 0.042 0.000 2.067 324 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 324 A C 1.903 179.521 177.584 0.058 0.000 1.156 324 A CA 1.450 53.521 52.037 0.058 0.000 0.683 324 A CB -0.477 18.569 19.000 0.076 0.000 0.808 324 A HN 1.013 nan 8.150 nan 0.000 0.455 325 Q N -0.568 119.255 119.800 0.038 0.000 2.112 325 Q HA -0.156 4.180 4.340 -0.007 0.000 0.206 325 Q C 1.725 177.739 176.000 0.023 0.000 0.987 325 Q CA 1.772 57.580 55.803 0.009 0.000 0.858 325 Q CB -0.992 27.741 28.738 -0.009 0.000 0.905 325 Q HN 0.411 nan 8.270 nan 0.000 0.420 326 G N 1.071 109.900 108.800 0.049 0.000 2.776 326 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.209 326 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.209 326 G C 1.321 176.242 174.900 0.034 0.000 1.145 326 G CA 0.402 45.533 45.100 0.050 0.000 0.791 326 G HN 0.274 nan 8.290 nan 0.000 0.530 327 V N 1.891 121.828 119.914 0.039 0.000 2.380 327 V HA -0.257 3.859 4.120 -0.007 0.000 0.251 327 V C 3.131 179.253 176.094 0.048 0.000 1.063 327 V CA 3.079 65.424 62.300 0.076 0.000 1.055 327 V CB -0.436 31.475 31.823 0.148 0.000 0.657 327 V HN 0.580 nan 8.190 nan 0.000 0.455 328 S N -1.216 114.378 115.700 -0.178 0.000 2.382 328 S HA -0.225 4.241 4.470 -0.007 0.000 0.228 328 S C 2.176 176.720 174.600 -0.093 0.000 1.027 328 S CA 2.018 60.005 58.200 -0.354 0.000 0.991 328 S CB -0.786 61.825 63.200 -0.981 0.000 0.823 328 S HN 0.628 nan 8.310 nan 0.000 0.469 329 S N 1.118 116.809 115.700 -0.016 0.000 2.357 329 S HA -0.078 4.388 4.470 -0.007 0.000 0.221 329 S C 1.989 176.689 174.600 0.166 0.000 1.031 329 S CA 1.713 59.987 58.200 0.123 0.000 0.982 329 S CB -1.173 62.107 63.200 0.134 0.000 0.853 329 S HN 0.722 nan 8.310 nan 0.000 0.458 330 T N 2.929 117.556 114.554 0.122 0.000 2.720 330 T HA -0.015 4.331 4.350 -0.007 0.000 0.268 330 T C 1.719 176.489 174.700 0.117 0.000 1.037 330 T CA 1.436 63.617 62.100 0.136 0.000 1.144 330 T CB -0.451 68.468 68.868 0.085 0.000 0.864 330 T HN 0.310 nan 8.240 nan 0.000 0.444 331 L N 0.242 121.510 121.223 0.076 0.000 2.127 331 L HA -0.041 4.295 4.340 -0.007 0.000 0.211 331 L C 2.383 179.267 176.870 0.024 0.000 1.089 331 L CA 0.898 55.776 54.840 0.063 0.000 0.757 331 L CB -0.449 41.673 42.059 0.105 0.000 0.899 331 L HN 0.260 nan 8.230 nan 0.000 0.434 332 L N -1.605 119.570 121.223 -0.081 0.000 2.022 332 L HA -0.198 4.138 4.340 -0.007 0.000 0.204 332 L C 2.409 179.057 176.870 -0.370 0.000 1.076 332 L CA 1.329 55.982 54.840 -0.313 0.000 0.749 332 L CB -0.200 41.512 42.059 -0.578 0.000 0.903 332 L HN 0.115 nan 8.230 nan 0.000 0.439 333 Y N -1.916 118.444 120.300 0.099 0.000 2.457 333 Y HA -0.210 4.335 4.550 -0.008 0.000 0.292 333 Y C 2.199 178.177 175.900 0.129 0.000 1.125 333 Y CA 0.898 59.056 58.100 0.096 0.000 1.254 333 Y CB -0.744 37.754 38.460 0.063 0.000 1.012 333 Y HN 0.250 nan 8.280 nan 0.000 0.555 334 Y N 1.316 121.679 120.300 0.106 0.000 2.165 334 Y HA -0.289 4.257 4.550 -0.006 0.000 0.286 334 Y C 2.022 177.961 175.900 0.065 0.000 1.155 334 Y CA 1.817 59.965 58.100 0.080 0.000 1.164 334 Y CB -0.413 38.072 38.460 0.042 0.000 0.978 334 Y HN 0.059 nan 8.280 nan 0.000 0.513 335 N N 0.245 119.060 118.700 0.192 0.000 2.142 335 N HA -0.179 4.557 4.740 -0.007 0.000 0.186 335 N C 1.488 177.019 175.510 0.035 0.000 1.023 335 N CA 1.628 54.726 53.050 0.080 0.000 0.852 335 N CB -0.582 37.964 38.487 0.099 0.000 0.998 335 N HN 0.487 nan 8.380 nan 0.000 0.424 336 D N 1.074 121.514 120.400 0.065 0.000 2.097 336 D HA -0.037 4.599 4.640 -0.007 0.000 0.195 336 D C 2.219 178.671 176.300 0.253 0.000 0.989 336 D CA 0.730 54.831 54.000 0.167 0.000 0.827 336 D CB -0.132 40.768 40.800 0.166 0.000 0.966 336 D HN 0.112 nan 8.370 nan 0.000 0.456 337 L N 0.178 121.516 121.223 0.192 0.000 2.046 337 L HA -0.087 4.249 4.340 -0.007 0.000 0.208 337 L C 2.675 179.593 176.870 0.080 0.000 1.077 337 L CA 0.706 55.646 54.840 0.167 0.000 0.747 337 L CB -0.312 41.804 42.059 0.096 0.000 0.896 337 L HN 0.150 nan 8.230 nan 0.000 0.432 338 I N -0.358 120.172 120.570 -0.067 0.000 2.394 338 I HA -0.265 3.901 4.170 -0.007 0.000 0.251 338 I C 2.358 178.481 176.117 0.010 0.000 1.136 338 I CA 1.249 62.499 61.300 -0.083 0.000 1.425 338 I CB 0.075 37.938 38.000 -0.228 0.000 1.079 338 I HN 0.315 nan 8.210 nan 0.000 0.425 339 E N 0.111 120.294 120.200 -0.029 0.000 2.072 339 E HA -0.216 4.130 4.350 -0.007 0.000 0.191 339 E C 1.919 178.360 176.600 -0.264 0.000 0.985 339 E CA 1.377 57.679 56.400 -0.163 0.000 0.801 339 E CB -0.128 29.378 29.700 -0.323 0.000 0.750 339 E HN 0.460 nan 8.360 nan 0.000 0.452 340 F N 0.757 120.764 119.950 0.095 0.000 2.558 340 F HA -0.024 4.497 4.527 -0.009 0.000 0.298 340 F C 2.288 178.208 175.800 0.200 0.000 1.119 340 F CA 0.659 58.739 58.000 0.133 0.000 1.451 340 F CB 0.041 39.093 39.000 0.087 0.000 1.091 340 F HN -0.041 nan 8.300 nan 0.000 0.563 341 E N 0.361 120.699 120.200 0.230 0.000 2.152 341 E HA -0.136 4.210 4.350 -0.007 0.000 0.192 341 E C 1.996 178.642 176.600 0.076 0.000 0.983 341 E CA 1.988 58.476 56.400 0.145 0.000 0.818 341 E CB -0.182 29.550 29.700 0.053 0.000 0.758 341 E HN 0.360 nan 8.360 nan 0.000 0.467 342 T N -5.504 109.087 114.554 0.061 0.000 2.989 342 T HA 0.320 4.665 4.350 -0.007 0.000 0.250 342 T C 1.583 176.339 174.700 0.093 0.000 0.981 342 T CA 0.411 62.522 62.100 0.019 0.000 0.980 342 T CB 0.270 69.017 68.868 -0.200 0.000 1.133 342 T HN 0.298 nan 8.240 nan 0.000 0.489 343 G N 1.668 110.510 108.800 0.069 0.000 2.148 343 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.254 343 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.254 343 G C -0.146 174.706 174.900 -0.079 0.000 0.981 343 G CA 0.408 45.517 45.100 0.016 0.000 0.670 343 G HN 0.664 nan 8.290 nan 0.000 0.528 344 L N 1.476 122.625 121.223 -0.124 0.000 2.331 344 L HA 0.557 4.893 4.340 -0.007 0.000 0.275 344 L C -1.600 175.292 176.870 0.036 0.000 1.022 344 L CA -2.521 52.217 54.840 -0.170 0.000 0.812 344 L CB 1.776 43.496 42.059 -0.565 0.000 1.257 344 L HN -0.081 nan 8.230 nan 0.000 0.435 345 P HA 0.098 nan 4.420 nan 0.000 0.275 345 P C -0.580 176.941 177.300 0.369 0.000 1.228 345 P CA -0.406 62.815 63.100 0.201 0.000 0.786 345 P CB 1.133 32.947 31.700 0.189 0.000 0.927 346 S N 1.517 117.340 115.700 0.204 0.000 2.626 346 S HA 0.196 4.662 4.470 -0.007 0.000 0.257 346 S C 0.454 175.066 174.600 0.019 0.000 1.288 346 S CA -0.771 57.506 58.200 0.129 0.000 0.980 346 S CB -0.281 62.958 63.200 0.065 0.000 0.975 346 S HN 0.279 nan 8.310 nan 0.000 0.577 347 V N 2.022 121.876 119.914 -0.101 0.000 2.617 347 V HA 0.089 4.205 4.120 -0.007 0.000 0.304 347 V C 0.813 176.631 176.094 -0.460 0.000 1.040 347 V CA 1.147 63.245 62.300 -0.336 0.000 1.149 347 V CB -0.512 31.148 31.823 -0.271 0.000 0.914 347 V HN 1.092 nan 8.190 nan 0.000 0.487 348 D N 4.308 124.164 120.400 -0.906 0.000 2.945 348 D HA -0.252 4.383 4.640 -0.007 0.000 0.225 348 D C 0.098 176.073 176.300 -0.542 0.000 1.158 348 D CA 0.856 54.278 54.000 -0.964 0.000 0.805 348 D CB -0.945 39.497 40.800 -0.598 0.000 1.098 348 D HN 0.638 nan 8.370 nan 0.000 0.426 349 F N -2.389 117.469 119.950 -0.152 0.000 3.093 349 F HA -0.153 4.371 4.527 -0.005 0.000 0.287 349 F C 1.871 177.641 175.800 -0.050 0.000 0.882 349 F CA 1.783 59.741 58.000 -0.071 0.000 1.063 349 F CB -1.919 37.044 39.000 -0.062 0.000 1.097 349 F HN 0.496 nan 8.300 nan 0.000 0.604 350 G N -1.384 107.463 108.800 0.079 0.000 2.232 350 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.226 350 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.226 350 G C 1.220 176.128 174.900 0.015 0.000 0.996 350 G CA 0.167 45.293 45.100 0.044 0.000 0.626 350 G HN 0.472 nan 8.290 nan 0.000 0.509 351 K N 0.376 120.771 120.400 -0.008 0.000 2.217 351 K HA 0.244 4.560 4.320 -0.007 0.000 0.202 351 K C 2.429 179.042 176.600 0.022 0.000 1.051 351 K CA 1.201 57.496 56.287 0.013 0.000 0.952 351 K CB 0.027 32.534 32.500 0.012 0.000 0.736 351 K HN 0.331 nan 8.250 nan 0.000 0.453 352 V N 1.706 121.612 119.914 -0.013 0.000 2.295 352 V HA -0.250 3.866 4.120 -0.007 0.000 0.246 352 V C 2.315 178.424 176.094 0.025 0.000 1.049 352 V CA 1.829 64.138 62.300 0.015 0.000 1.024 352 V CB -0.398 31.425 31.823 -0.001 0.000 0.648 352 V HN 0.383 nan 8.190 nan 0.000 0.447 353 E N 0.367 120.571 120.200 0.006 0.000 2.058 353 E HA -0.208 4.137 4.350 -0.007 0.000 0.194 353 E C 2.280 178.873 176.600 -0.012 0.000 0.997 353 E CA 1.563 57.953 56.400 -0.016 0.000 0.801 353 E CB -0.492 29.197 29.700 -0.019 0.000 0.746 353 E HN 0.577 nan 8.360 nan 0.000 0.450 354 G N -0.332 108.469 108.800 0.002 0.000 2.421 354 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.216 354 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.216 354 G C 1.622 176.532 174.900 0.017 0.000 1.171 354 G CA 1.288 46.383 45.100 -0.008 0.000 0.775 354 G HN 0.273 nan 8.290 nan 0.000 0.543 355 T N 1.716 116.312 114.554 0.069 0.000 2.665 355 T HA -0.103 4.243 4.350 -0.007 0.000 0.268 355 T C 2.764 177.561 174.700 0.162 0.000 1.035 355 T CA 1.756 63.944 62.100 0.147 0.000 1.151 355 T CB -0.382 68.572 68.868 0.144 0.000 0.862 355 T HN 0.386 nan 8.240 nan 0.000 0.438 356 A N 0.621 123.514 122.820 0.122 0.000 1.969 356 A HA 0.021 4.337 4.320 -0.007 0.000 0.218 356 A C 2.569 180.198 177.584 0.075 0.000 1.169 356 A CA 0.989 53.109 52.037 0.139 0.000 0.635 356 A CB -0.805 18.218 19.000 0.038 0.000 0.810 356 A HN 0.362 nan 8.150 nan 0.000 0.445 357 V N -0.142 119.791 119.914 0.032 0.000 2.261 357 V HA -0.191 3.925 4.120 -0.007 0.000 0.246 357 V C 2.810 178.978 176.094 0.124 0.000 1.047 357 V CA 2.130 64.443 62.300 0.022 0.000 1.015 357 V CB -1.329 30.484 31.823 -0.017 0.000 0.642 357 V HN 0.590 nan 8.190 nan 0.000 0.446 358 G N -1.136 107.774 108.800 0.184 0.000 2.408 358 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.217 358 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.217 358 G C 1.524 176.725 174.900 0.500 0.000 1.150 358 G CA 0.799 46.129 45.100 0.383 0.000 0.776 358 G HN 0.459 nan 8.290 nan 0.000 0.542 359 F N 2.534 122.559 119.950 0.126 0.000 2.146 359 F HA -0.023 4.500 4.527 -0.008 0.000 0.298 359 F C 2.692 178.513 175.800 0.035 0.000 1.096 359 F CA 1.372 59.332 58.000 -0.066 0.000 1.275 359 F CB -0.608 38.240 39.000 -0.252 0.000 1.008 359 F HN 0.150 nan 8.300 nan 0.000 0.480 360 S N 0.685 116.345 115.700 -0.066 0.000 2.359 360 S HA -0.217 4.249 4.470 -0.007 0.000 0.224 360 S C 1.875 176.585 174.600 0.183 0.000 1.035 360 S CA 1.508 59.666 58.200 -0.071 0.000 1.018 360 S CB -1.021 62.136 63.200 -0.071 0.000 0.876 360 S HN 0.542 nan 8.310 nan 0.000 0.448 361 F N 1.765 121.731 119.950 0.027 0.000 2.102 361 F HA -0.034 4.489 4.527 -0.006 0.000 0.298 361 F C 1.340 177.173 175.800 0.055 0.000 1.105 361 F CA 1.113 59.101 58.000 -0.019 0.000 1.239 361 F CB -0.619 38.289 39.000 -0.153 0.000 0.991 361 F HN 0.136 nan 8.300 nan 0.000 0.474 362 F N 0.562 120.465 119.950 -0.079 0.000 2.769 362 F HA 0.100 4.623 4.527 -0.007 0.000 0.304 362 F C 1.907 177.790 175.800 0.139 0.000 1.158 362 F CA 0.640 58.581 58.000 -0.099 0.000 1.398 362 F CB -0.717 38.377 39.000 0.157 0.000 1.094 362 F HN 0.158 nan 8.300 nan 0.000 0.553 363 S N -2.739 113.088 115.700 0.211 0.000 2.730 363 S HA 0.165 4.631 4.470 -0.007 0.000 0.244 363 S C 0.164 174.609 174.600 -0.257 0.000 1.022 363 S CA -0.179 58.052 58.200 0.051 0.000 1.014 363 S CB -0.477 62.683 63.200 -0.068 0.000 0.963 363 S HN 0.397 nan 8.310 nan 0.000 0.540 364 H N 1.397 120.455 119.070 -0.018 0.000 2.904 364 H HA 0.459 5.011 4.556 -0.007 0.000 0.242 364 H C 0.104 175.415 175.328 -0.027 0.000 1.193 364 H CA 0.107 56.147 56.048 -0.013 0.000 0.946 364 H CB 0.742 30.503 29.762 -0.000 0.000 2.135 364 H HN 0.474 nan 8.280 nan 0.000 0.652 365 S N -0.312 115.385 115.700 -0.006 0.000 2.720 365 S HA 0.314 4.779 4.470 -0.007 0.000 0.287 365 S C 0.894 175.414 174.600 -0.133 0.000 1.168 365 S CA -0.830 57.327 58.200 -0.072 0.000 0.832 365 S CB 0.901 63.995 63.200 -0.178 0.000 1.166 365 S HN 0.264 nan 8.310 nan 0.000 0.493 366 I N -1.958 118.447 120.570 -0.275 0.000 3.251 366 I HA 0.212 4.378 4.170 -0.007 0.000 0.277 366 I C 1.019 176.975 176.117 -0.270 0.000 1.268 366 I CA 0.520 61.628 61.300 -0.320 0.000 1.449 366 I CB -0.432 37.292 38.000 -0.461 0.000 1.083 366 I HN 0.603 nan 8.210 nan 0.000 0.464 367 Y N 2.429 122.699 120.300 -0.049 0.000 2.517 367 Y HA 0.482 5.028 4.550 -0.007 0.000 0.281 367 Y C 1.503 177.554 175.900 0.252 0.000 1.125 367 Y CA 0.490 58.643 58.100 0.089 0.000 1.283 367 Y CB 0.225 38.715 38.460 0.050 0.000 1.042 367 Y HN 0.386 nan 8.280 nan 0.000 0.547 368 G N -2.190 106.848 108.800 0.397 0.000 2.344 368 G HA2 0.413 4.369 3.960 -0.007 0.000 0.282 368 G HA3 0.413 4.369 3.960 -0.007 0.000 0.282 368 G C 0.033 175.103 174.900 0.284 0.000 1.281 368 G CA -0.135 45.139 45.100 0.291 0.000 0.877 368 G HN 0.591 nan 8.290 nan 0.000 0.494 369 G N -1.225 107.642 108.800 0.113 0.000 2.527 369 G HA2 0.483 4.439 3.960 -0.007 0.000 0.268 369 G HA3 0.483 4.439 3.960 -0.007 0.000 0.268 369 G C 1.352 176.188 174.900 -0.106 0.000 1.175 369 G CA 1.547 46.696 45.100 0.083 0.000 0.962 369 G HN 3.010 nan 8.290 nan 0.000 0.560 370 G N -2.403 106.419 108.800 0.036 0.000 2.356 370 G HA2 0.648 4.603 3.960 -0.007 0.000 0.266 370 G HA3 0.648 4.603 3.960 -0.007 0.000 0.266 370 G C 0.391 175.393 174.900 0.171 0.000 1.312 370 G CA 0.752 45.831 45.100 -0.036 0.000 0.922 370 G HN 2.298 nan 8.290 nan 0.000 0.480 371 G N -0.252 108.623 108.800 0.125 0.000 2.599 371 G HA2 0.521 4.477 3.960 -0.007 0.000 0.264 371 G HA3 0.521 4.477 3.960 -0.007 0.000 0.264 371 G C -1.004 174.123 174.900 0.378 0.000 1.200 371 G CA -0.253 44.972 45.100 0.209 0.000 0.896 371 G HN 0.402 nan 8.290 nan 0.000 0.536 372 P HA -0.086 nan 4.420 nan 0.000 0.216 372 P C 1.966 179.482 177.300 0.359 0.000 1.150 372 P CA 1.653 65.059 63.100 0.511 0.000 0.837 372 P CB 0.128 32.038 31.700 0.350 0.000 0.786 373 G N 0.092 109.011 108.800 0.198 0.000 2.509 373 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.218 373 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.218 373 G C 1.142 176.047 174.900 0.009 0.000 1.124 373 G CA 0.544 45.700 45.100 0.093 0.000 0.776 373 G HN 0.357 nan 8.290 nan 0.000 0.547 374 I N -2.994 117.554 120.570 -0.037 0.000 3.684 374 I HA 0.427 4.593 4.170 -0.007 0.000 0.304 374 I C 0.405 176.321 176.117 -0.334 0.000 1.278 374 I CA -1.523 59.644 61.300 -0.223 0.000 1.272 374 I CB -0.602 37.212 38.000 -0.310 0.000 1.029 374 I HN -0.135 nan 8.210 nan 0.000 0.458 375 F N 2.795 122.649 119.950 -0.159 0.000 2.390 375 F HA 0.462 4.985 4.527 -0.007 0.000 0.307 375 F C 0.703 176.398 175.800 -0.176 0.000 1.227 375 F CA -0.051 57.791 58.000 -0.262 0.000 1.179 375 F CB 0.346 39.066 39.000 -0.466 0.000 1.280 375 F HN 0.329 nan 8.300 nan 0.000 0.548 376 N N -2.152 116.592 118.700 0.074 0.000 3.322 376 N HA 0.305 5.041 4.740 -0.007 0.000 0.233 376 N C 0.011 175.534 175.510 0.021 0.000 1.399 376 N CA -0.486 52.564 53.050 0.001 0.000 0.894 376 N CB 0.696 39.164 38.487 -0.032 0.000 1.440 376 N HN 0.532 nan 8.380 nan 0.000 0.503 377 G N -0.542 108.245 108.800 -0.022 0.000 2.498 377 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.219 377 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.219 377 G C 0.833 175.783 174.900 0.083 0.000 1.119 377 G CA 0.975 46.066 45.100 -0.015 0.000 0.766 377 G HN 0.720 nan 8.290 nan 0.000 0.552 378 N N -0.729 118.040 118.700 0.114 0.000 2.353 378 N HA -0.032 4.704 4.740 -0.007 0.000 0.185 378 N C 0.575 176.123 175.510 0.063 0.000 1.098 378 N CA -0.341 52.812 53.050 0.172 0.000 0.872 378 N CB -0.105 38.462 38.487 0.132 0.000 0.970 378 N HN 0.251 nan 8.380 nan 0.000 0.467 379 H N 0.560 119.619 119.070 -0.018 0.000 2.732 379 H HA -0.008 4.543 4.556 -0.007 0.000 0.351 379 H C 1.289 176.593 175.328 -0.039 0.000 1.090 379 H CA 0.018 56.044 56.048 -0.037 0.000 1.431 379 H CB 0.859 30.632 29.762 0.019 0.000 1.447 379 H HN 0.103 nan 8.280 nan 0.000 0.582 380 I N 5.104 125.693 120.570 0.033 0.000 2.423 380 I HA -0.239 3.927 4.170 -0.007 0.000 0.254 380 I C 1.898 178.177 176.117 0.270 0.000 1.151 380 I CA 1.080 62.422 61.300 0.069 0.000 1.421 380 I CB -0.207 37.778 38.000 -0.025 0.000 1.079 380 I HN 0.474 nan 8.210 nan 0.000 0.431 381 V N 0.007 120.188 119.914 0.446 0.000 2.591 381 V HA -0.105 4.011 4.120 -0.007 0.000 0.249 381 V C 1.741 178.027 176.094 0.321 0.000 1.053 381 V CA 1.885 64.406 62.300 0.368 0.000 1.068 381 V CB -1.007 30.982 31.823 0.277 0.000 0.689 381 V HN 0.678 nan 8.190 nan 0.000 0.462 382 T N -1.851 112.794 114.554 0.153 0.000 3.252 382 T HA 0.171 4.517 4.350 -0.007 0.000 0.286 382 T C 1.237 175.906 174.700 -0.051 0.000 1.013 382 T CA -0.330 61.769 62.100 -0.002 0.000 0.914 382 T CB -0.079 68.648 68.868 -0.234 0.000 1.131 382 T HN 0.606 nan 8.240 nan 0.000 0.529 383 R N -0.077 120.293 120.500 -0.217 0.000 2.280 383 R HA 0.215 4.551 4.340 -0.007 0.000 0.195 383 R C 1.446 177.592 176.300 -0.256 0.000 0.935 383 R CA 0.064 56.061 56.100 -0.173 0.000 1.033 383 R CB -0.555 29.677 30.300 -0.113 0.000 0.964 383 R HN 0.397 nan 8.270 nan 0.000 0.489 384 H N 0.859 119.980 119.070 0.085 0.000 2.372 384 H HA 0.053 4.605 4.556 -0.007 0.000 0.301 384 H C 0.655 176.016 175.328 0.054 0.000 1.065 384 H CA 0.935 57.028 56.048 0.074 0.000 1.364 384 H CB -0.088 29.713 29.762 0.065 0.000 1.406 384 H HN 0.133 nan 8.280 nan 0.000 0.521 385 S N 1.682 117.465 115.700 0.138 0.000 2.549 385 S HA 0.035 4.501 4.470 -0.007 0.000 0.279 385 S C 0.629 175.284 174.600 0.092 0.000 1.321 385 S CA -0.649 57.615 58.200 0.106 0.000 1.054 385 S CB 0.482 63.746 63.200 0.107 0.000 0.899 385 S HN 0.092 nan 8.310 nan 0.000 0.497 386 K N 3.673 124.164 120.400 0.151 0.000 3.006 386 K HA 0.249 4.565 4.320 -0.007 0.000 0.262 386 K C 1.141 177.791 176.600 0.082 0.000 1.289 386 K CA 0.510 56.879 56.287 0.136 0.000 1.245 386 K CB -0.442 32.176 32.500 0.197 0.000 1.614 386 K HN 1.007 nan 8.250 nan 0.000 0.322 387 G N 0.300 109.069 108.800 -0.053 0.000 2.184 387 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.206 387 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.206 387 G C 0.447 175.151 174.900 -0.327 0.000 0.995 387 G CA -0.510 44.443 45.100 -0.245 0.000 0.651 387 G HN 0.407 nan 8.290 nan 0.000 0.511 388 F N 0.949 120.850 119.950 -0.082 0.000 2.695 388 F HA 0.613 5.137 4.527 -0.006 0.000 0.303 388 F C 2.176 177.919 175.800 -0.093 0.000 1.091 388 F CA 0.980 58.920 58.000 -0.100 0.000 1.300 388 F CB 0.565 39.480 39.000 -0.142 0.000 1.071 388 F HN 0.339 nan 8.300 nan 0.000 0.578 389 A N -0.123 122.725 122.820 0.046 0.000 1.993 389 A HA 0.155 4.470 4.320 -0.007 0.000 0.202 389 A C 2.004 179.549 177.584 -0.065 0.000 1.461 389 A CA 0.209 52.245 52.037 -0.003 0.000 0.824 389 A CB -0.365 18.629 19.000 -0.009 0.000 1.024 389 A HN 0.074 nan 8.150 nan 0.000 0.507 390 I N 0.808 121.317 120.570 -0.101 0.000 2.248 390 I HA -0.156 4.010 4.170 -0.007 0.000 0.248 390 I C -0.757 175.306 176.117 -0.090 0.000 1.107 390 I CA 1.680 62.905 61.300 -0.125 0.000 1.373 390 I CB -1.990 35.937 38.000 -0.122 0.000 1.055 390 I HN 0.160 nan 8.210 nan 0.000 0.418 391 P HA -0.035 nan 4.420 nan 0.000 0.221 391 P C 1.930 179.204 177.300 -0.043 0.000 1.150 391 P CA 1.080 64.142 63.100 -0.063 0.000 0.800 391 P CB -0.034 31.621 31.700 -0.075 0.000 0.787 392 C N -1.575 117.701 119.300 -0.040 0.000 2.435 392 C HA -0.044 4.412 4.460 -0.007 0.000 0.279 392 C C 2.659 177.653 174.990 0.006 0.000 1.321 392 C CA 0.540 59.545 59.018 -0.021 0.000 1.752 392 C CB -1.440 26.289 27.740 -0.020 0.000 1.959 392 C HN 0.117 nan 8.230 nan 0.000 0.500 393 V N 1.626 121.539 119.914 -0.002 0.000 2.407 393 V HA -0.192 3.923 4.120 -0.007 0.000 0.248 393 V C 2.733 178.841 176.094 0.024 0.000 1.055 393 V CA 2.157 64.474 62.300 0.027 0.000 1.049 393 V CB -1.275 30.506 31.823 -0.071 0.000 0.662 393 V HN 0.584 nan 8.190 nan 0.000 0.455 394 A N 0.207 123.023 122.820 -0.007 0.000 1.902 394 A HA -0.097 4.219 4.320 -0.007 0.000 0.217 394 A C 2.452 180.042 177.584 0.010 0.000 1.181 394 A CA 2.058 54.094 52.037 -0.001 0.000 0.623 394 A CB -0.800 18.189 19.000 -0.018 0.000 0.818 394 A HN 0.558 nan 8.150 nan 0.000 0.443 395 A N -0.087 122.736 122.820 0.005 0.000 1.877 395 A HA 0.129 4.445 4.320 -0.007 0.000 0.216 395 A C 2.524 180.119 177.584 0.017 0.000 1.186 395 A CA 2.248 54.289 52.037 0.006 0.000 0.620 395 A CB -1.071 17.925 19.000 -0.006 0.000 0.822 395 A HN 1.067 nan 8.150 nan 0.000 0.443 396 A N -1.064 121.773 122.820 0.029 0.000 1.877 396 A HA -0.119 4.196 4.320 -0.007 0.000 0.216 396 A C 2.183 179.794 177.584 0.046 0.000 1.186 396 A CA 2.002 54.064 52.037 0.042 0.000 0.620 396 A CB -0.483 18.559 19.000 0.069 0.000 0.822 396 A HN 0.414 nan 8.150 nan 0.000 0.443 397 M N -0.371 119.261 119.600 0.053 0.000 2.159 397 M HA -0.103 4.373 4.480 -0.007 0.000 0.263 397 M C 2.473 178.796 176.300 0.038 0.000 1.063 397 M CA 1.475 56.806 55.300 0.052 0.000 1.110 397 M CB -1.476 31.158 32.600 0.057 0.000 1.374 397 M HN 0.499 nan 8.290 nan 0.000 0.411 398 A N -0.208 122.631 122.820 0.031 0.000 1.972 398 A HA -0.114 4.201 4.320 -0.007 0.000 0.219 398 A C 2.155 179.753 177.584 0.024 0.000 1.169 398 A CA 1.212 53.266 52.037 0.027 0.000 0.635 398 A CB -0.798 18.216 19.000 0.024 0.000 0.810 398 A HN 0.494 nan 8.150 nan 0.000 0.446 399 L N -0.127 121.109 121.223 0.022 0.000 2.591 399 L HA 0.050 4.386 4.340 -0.007 0.000 0.228 399 L C 0.628 177.510 176.870 0.020 0.000 1.133 399 L CA -0.097 54.753 54.840 0.017 0.000 0.880 399 L CB -0.047 42.019 42.059 0.012 0.000 1.033 399 L HN 0.377 nan 8.230 nan 0.000 0.450 400 D N 0.491 120.907 120.400 0.026 0.000 2.308 400 D HA 0.130 4.766 4.640 -0.007 0.000 0.251 400 D C 0.526 176.838 176.300 0.021 0.000 1.127 400 D CA 0.125 54.141 54.000 0.026 0.000 0.876 400 D CB 2.125 42.946 40.800 0.035 0.000 1.176 400 D HN 0.101 nan 8.370 nan 0.000 0.446 401 A N 2.503 125.332 122.820 0.016 0.000 2.308 401 A HA 0.407 4.723 4.320 -0.007 0.000 0.217 401 A C 1.136 178.725 177.584 0.010 0.000 1.216 401 A CA 0.522 52.566 52.037 0.012 0.000 0.864 401 A CB 0.277 19.283 19.000 0.009 0.000 0.902 401 A HN 0.753 nan 8.150 nan 0.000 0.499 402 G N -0.946 107.860 108.800 0.010 0.000 2.334 402 G HA2 -0.048 3.907 3.960 -0.007 0.000 0.222 402 G HA3 -0.048 3.907 3.960 -0.007 0.000 0.222 402 G C 0.480 175.381 174.900 0.002 0.000 1.077 402 G CA 0.557 45.660 45.100 0.004 0.000 0.861 402 G HN 0.854 nan 8.290 nan 0.000 0.508 403 T N -2.722 111.837 114.554 0.009 0.000 3.086 403 T HA 0.332 4.678 4.350 -0.007 0.000 0.250 403 T C 0.619 175.324 174.700 0.009 0.000 1.074 403 T CA 0.295 62.400 62.100 0.009 0.000 0.988 403 T CB 0.495 69.372 68.868 0.015 0.000 0.988 403 T HN 0.222 nan 8.240 nan 0.000 0.530 404 Q N 0.583 120.390 119.800 0.011 0.000 2.282 404 Q HA 0.473 4.809 4.340 -0.007 0.000 0.260 404 Q C 0.557 176.542 176.000 -0.025 0.000 0.964 404 Q CA -0.462 55.353 55.803 0.021 0.000 0.880 404 Q CB 1.985 30.754 28.738 0.052 0.000 1.286 404 Q HN 0.231 nan 8.270 nan 0.000 0.445 405 M N 1.744 121.312 119.600 -0.054 0.000 2.156 405 M HA 0.045 4.520 4.480 -0.007 0.000 0.264 405 M C -0.029 176.024 176.300 -0.411 0.000 1.067 405 M CA 1.641 56.794 55.300 -0.244 0.000 1.131 405 M CB 0.204 32.613 32.600 -0.319 0.000 1.368 405 M HN 0.474 nan 8.290 nan 0.000 0.416 406 F N 1.406 121.354 119.950 -0.003 0.000 2.660 406 F HA 0.318 4.841 4.527 -0.007 0.000 0.342 406 F C 0.867 176.666 175.800 -0.001 0.000 1.195 406 F CA -0.610 57.386 58.000 -0.007 0.000 1.300 406 F CB -0.899 38.088 39.000 -0.021 0.000 1.616 406 F HN 0.097 nan 8.300 nan 0.000 0.592 407 S N 0.031 115.761 115.700 0.051 0.000 2.655 407 S HA 0.343 4.809 4.470 -0.007 0.000 0.265 407 S C -1.798 172.837 174.600 0.058 0.000 1.240 407 S CA -1.190 57.038 58.200 0.047 0.000 0.986 407 S CB 1.205 64.410 63.200 0.007 0.000 0.985 407 S HN 0.080 nan 8.310 nan 0.000 0.562 408 P HA 0.026 nan 4.420 nan 0.000 0.221 408 P C 0.818 178.151 177.300 0.054 0.000 1.150 408 P CA 0.957 64.094 63.100 0.062 0.000 0.800 408 P CB -0.049 31.685 31.700 0.056 0.000 0.787 409 E N -0.154 120.066 120.200 0.033 0.000 2.106 409 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 409 E C 2.119 178.730 176.600 0.017 0.000 0.984 409 E CA 1.436 57.848 56.400 0.021 0.000 0.806 409 E CB -0.941 28.763 29.700 0.007 0.000 0.750 409 E HN 0.165 nan 8.360 nan 0.000 0.458 410 A N 0.308 123.134 122.820 0.010 0.000 1.897 410 A HA -0.117 4.199 4.320 -0.007 0.000 0.215 410 A C 2.356 179.975 177.584 0.058 0.000 1.181 410 A CA 1.927 53.964 52.037 0.001 0.000 0.620 410 A CB -0.696 18.263 19.000 -0.068 0.000 0.821 410 A HN 0.380 nan 8.150 nan 0.000 0.443 411 T N -5.120 109.492 114.554 0.096 0.000 3.014 411 T HA 0.192 4.537 4.350 -0.007 0.000 0.250 411 T C 0.989 175.778 174.700 0.149 0.000 1.060 411 T CA 1.047 63.227 62.100 0.133 0.000 1.040 411 T CB 0.228 69.175 68.868 0.132 0.000 0.971 411 T HN 0.151 nan 8.240 nan 0.000 0.497 412 S N 0.264 116.035 115.700 0.119 0.000 2.952 412 S HA 0.427 4.893 4.470 -0.007 0.000 0.251 412 S C 1.764 176.382 174.600 0.030 0.000 1.021 412 S CA -0.210 58.055 58.200 0.108 0.000 1.067 412 S CB 0.502 63.831 63.200 0.215 0.000 1.002 412 S HN 0.598 nan 8.310 nan 0.000 0.574 413 G N 1.961 110.780 108.800 0.032 0.000 2.422 413 G HA2 -0.164 3.791 3.960 -0.007 0.000 0.218 413 G HA3 -0.164 3.791 3.960 -0.007 0.000 0.218 413 G C 1.325 176.237 174.900 0.020 0.000 1.146 413 G CA 0.816 45.931 45.100 0.025 0.000 0.769 413 G HN 0.464 nan 8.290 nan 0.000 0.547 414 L N 0.677 121.904 121.223 0.008 0.000 2.056 414 L HA 0.172 4.507 4.340 -0.007 0.000 0.207 414 L C 2.640 179.534 176.870 0.040 0.000 1.078 414 L CA 1.233 56.082 54.840 0.015 0.000 0.749 414 L CB -0.462 41.600 42.059 0.004 0.000 0.901 414 L HN 0.245 nan 8.230 nan 0.000 0.433 415 I N -0.372 120.177 120.570 -0.034 0.000 2.226 415 I HA -0.325 3.841 4.170 -0.007 0.000 0.245 415 I C 2.580 178.757 176.117 0.100 0.000 1.100 415 I CA 1.560 62.833 61.300 -0.045 0.000 1.374 415 I CB -0.371 37.311 38.000 -0.530 0.000 1.057 415 I HN 0.342 nan 8.210 nan 0.000 0.413 416 K N 1.109 121.538 120.400 0.049 0.000 2.032 416 K HA -0.284 4.032 4.320 -0.007 0.000 0.209 416 K C 2.112 178.775 176.600 0.105 0.000 1.048 416 K CA 1.994 58.331 56.287 0.082 0.000 0.927 416 K CB -0.139 32.395 32.500 0.056 0.000 0.712 416 K HN 0.278 nan 8.250 nan 0.000 0.441 417 E N -0.141 120.107 120.200 0.081 0.000 2.110 417 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 417 E C 1.782 178.422 176.600 0.067 0.000 0.988 417 E CA 1.232 57.669 56.400 0.061 0.000 0.804 417 E CB 0.236 29.959 29.700 0.039 0.000 0.745 417 E HN 0.180 nan 8.360 nan 0.000 0.458 418 V N -0.130 119.845 119.914 0.101 0.000 2.374 418 V HA -0.122 3.994 4.120 -0.007 0.000 0.241 418 V C 1.808 177.922 176.094 0.033 0.000 1.034 418 V CA 1.286 63.609 62.300 0.038 0.000 1.037 418 V CB -0.433 31.389 31.823 -0.002 0.000 0.682 418 V HN 0.247 nan 8.190 nan 0.000 0.463 419 F N 1.308 121.298 119.950 0.067 0.000 2.367 419 F HA -0.071 4.452 4.527 -0.007 0.000 0.298 419 F C 2.679 178.598 175.800 0.199 0.000 1.094 419 F CA 1.203 59.312 58.000 0.182 0.000 1.409 419 F CB -0.624 38.427 39.000 0.084 0.000 1.064 419 F HN 0.234 nan 8.300 nan 0.000 0.528 420 S N -0.792 115.066 115.700 0.262 0.000 2.507 420 S HA -0.158 4.308 4.470 -0.007 0.000 0.235 420 S C 1.725 176.383 174.600 0.096 0.000 0.988 420 S CA 0.602 58.905 58.200 0.171 0.000 0.944 420 S CB -0.334 62.938 63.200 0.119 0.000 0.762 420 S HN 0.309 nan 8.310 nan 0.000 0.526 421 Q N 0.929 120.762 119.800 0.055 0.000 2.297 421 Q HA 0.202 4.538 4.340 -0.007 0.000 0.204 421 Q C 0.319 176.274 176.000 -0.076 0.000 0.962 421 Q CA 0.389 56.183 55.803 -0.015 0.000 0.879 421 Q CB -0.387 28.325 28.738 -0.044 0.000 0.947 421 Q HN 0.504 nan 8.270 nan 0.000 0.462 422 V N 3.055 122.899 119.914 -0.118 0.000 2.389 422 V HA 0.008 4.124 4.120 -0.007 0.000 0.264 422 V C 0.849 176.777 176.094 -0.277 0.000 1.049 422 V CA -0.214 61.883 62.300 -0.339 0.000 0.932 422 V CB 1.114 32.457 31.823 -0.800 0.000 1.011 422 V HN 0.095 nan 8.190 nan 0.000 0.475 423 D N 3.337 123.584 120.400 -0.255 0.000 2.149 423 D HA -0.207 4.429 4.640 -0.007 0.000 0.198 423 D C 2.029 178.232 176.300 -0.163 0.000 0.990 423 D CA 1.732 55.647 54.000 -0.141 0.000 0.839 423 D CB 0.151 40.841 40.800 -0.184 0.000 0.948 423 D HN 0.882 nan 8.370 nan 0.000 0.460 424 E N 0.138 120.064 120.200 -0.457 0.000 2.204 424 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 424 E C 1.636 178.287 176.600 0.085 0.000 0.989 424 E CA 0.711 56.928 56.400 -0.306 0.000 0.824 424 E CB -0.384 29.063 29.700 -0.421 0.000 0.756 424 E HN 0.191 nan 8.360 nan 0.000 0.477 425 F N 1.509 121.455 119.950 -0.006 0.000 2.234 425 F HA 0.159 4.682 4.527 -0.007 0.000 0.296 425 F C 2.616 178.458 175.800 0.070 0.000 1.089 425 F CA 0.553 58.583 58.000 0.049 0.000 1.343 425 F CB -0.740 38.316 39.000 0.092 0.000 1.040 425 F HN 0.008 nan 8.300 nan 0.000 0.498 426 R N 0.599 121.248 120.500 0.248 0.000 2.093 426 R HA -0.031 4.305 4.340 -0.007 0.000 0.224 426 R C 0.072 176.468 176.300 0.160 0.000 1.101 426 R CA 1.176 57.385 56.100 0.182 0.000 0.979 426 R CB 0.019 30.400 30.300 0.135 0.000 0.877 426 R HN 0.218 nan 8.270 nan 0.000 0.441 427 E N 0.131 120.452 120.200 0.201 0.000 3.896 427 E HA 0.149 4.495 4.350 -0.007 0.000 0.217 427 E C -2.158 174.580 176.600 0.229 0.000 1.150 427 E CA -1.503 55.005 56.400 0.180 0.000 1.338 427 E CB 1.715 31.509 29.700 0.156 0.000 1.242 427 E HN 0.322 nan 8.360 nan 0.000 0.435 428 P HA -0.126 nan 4.420 nan 0.000 0.229 428 P C 1.370 178.740 177.300 0.116 0.000 1.160 428 P CA 0.415 63.636 63.100 0.200 0.000 0.777 428 P CB 0.463 32.248 31.700 0.143 0.000 0.814 429 L N 0.632 121.889 121.223 0.057 0.000 2.141 429 L HA -0.055 4.280 4.340 -0.007 0.000 0.209 429 L C 2.544 179.389 176.870 -0.042 0.000 1.094 429 L CA 1.857 56.703 54.840 0.011 0.000 0.763 429 L CB -1.028 41.036 42.059 0.009 0.000 0.908 429 L HN -0.196 nan 8.230 nan 0.000 0.437 430 K N -1.398 118.940 120.400 -0.103 0.000 1.985 430 K HA -0.231 4.085 4.320 -0.007 0.000 0.210 430 K C 2.124 178.526 176.600 -0.330 0.000 1.047 430 K CA 2.106 58.222 56.287 -0.286 0.000 0.932 430 K CB -0.448 31.755 32.500 -0.495 0.000 0.716 430 K HN 0.328 nan 8.250 nan 0.000 0.439 431 Y N 0.484 120.777 120.300 -0.012 0.000 2.314 431 Y HA -0.122 4.424 4.550 -0.007 0.000 0.293 431 Y C 2.222 178.111 175.900 -0.018 0.000 1.129 431 Y CA 0.681 58.771 58.100 -0.018 0.000 1.201 431 Y CB -0.206 38.242 38.460 -0.019 0.000 0.999 431 Y HN -0.113 nan 8.280 nan 0.000 0.541 432 V N -1.321 118.655 119.914 0.103 0.000 2.379 432 V HA -0.218 3.898 4.120 -0.007 0.000 0.245 432 V C 2.201 178.299 176.094 0.008 0.000 1.044 432 V CA 1.326 63.656 62.300 0.051 0.000 1.036 432 V CB -0.740 31.106 31.823 0.038 0.000 0.664 432 V HN 0.205 nan 8.190 nan 0.000 0.453 433 V N -0.005 119.897 119.914 -0.020 0.000 2.295 433 V HA -0.283 3.832 4.120 -0.007 0.000 0.246 433 V C 2.437 178.503 176.094 -0.046 0.000 1.049 433 V CA 2.184 64.459 62.300 -0.043 0.000 1.024 433 V CB -0.613 31.171 31.823 -0.064 0.000 0.648 433 V HN 0.611 nan 8.190 nan 0.000 0.447 434 E N 0.092 120.258 120.200 -0.057 0.000 2.085 434 E HA -0.223 4.123 4.350 -0.007 0.000 0.194 434 E C 2.276 178.869 176.600 -0.011 0.000 0.994 434 E CA 1.388 57.761 56.400 -0.045 0.000 0.801 434 E CB -0.324 29.342 29.700 -0.056 0.000 0.743 434 E HN 0.615 nan 8.360 nan 0.000 0.453 435 A N 1.245 124.073 122.820 0.014 0.000 1.929 435 A HA -0.017 4.299 4.320 -0.007 0.000 0.216 435 A C 2.356 179.940 177.584 -0.001 0.000 1.176 435 A CA 1.374 53.420 52.037 0.015 0.000 0.628 435 A CB -0.468 18.551 19.000 0.031 0.000 0.816 435 A HN 0.285 nan 8.150 nan 0.000 0.444 436 A N 0.052 122.867 122.820 -0.007 0.000 1.902 436 A HA 0.137 4.453 4.320 -0.007 0.000 0.217 436 A C 2.481 180.055 177.584 -0.016 0.000 1.181 436 A CA 2.080 54.109 52.037 -0.012 0.000 0.623 436 A CB -0.954 18.036 19.000 -0.016 0.000 0.818 436 A HN 1.014 nan 8.150 nan 0.000 0.443 437 A N -0.224 122.581 122.820 -0.026 0.000 1.930 437 A HA -0.147 4.168 4.320 -0.007 0.000 0.217 437 A C 1.879 179.450 177.584 -0.021 0.000 1.175 437 A CA 1.534 53.553 52.037 -0.030 0.000 0.627 437 A CB -0.533 18.440 19.000 -0.045 0.000 0.815 437 A HN 0.637 nan 8.150 nan 0.000 0.443 438 E N -0.173 120.017 120.200 -0.016 0.000 2.118 438 E HA -0.191 4.155 4.350 -0.007 0.000 0.195 438 E C 1.630 178.225 176.600 -0.009 0.000 0.992 438 E CA 1.568 57.962 56.400 -0.011 0.000 0.804 438 E CB -0.373 29.324 29.700 -0.005 0.000 0.741 438 E HN 0.923 nan 8.360 nan 0.000 0.458 439 I N -0.950 119.616 120.570 -0.007 0.000 3.904 439 I HA 0.105 4.271 4.170 -0.007 0.000 0.333 439 I C 1.809 177.923 176.117 -0.004 0.000 1.361 439 I CA -0.157 61.140 61.300 -0.006 0.000 1.116 439 I CB 0.031 38.028 38.000 -0.006 0.000 1.028 439 I HN -0.096 nan 8.210 nan 0.000 0.398 440 K N 1.374 121.771 120.400 -0.005 0.000 2.211 440 K HA -0.131 4.185 4.320 -0.007 0.000 0.204 440 K C 0.612 177.213 176.600 0.002 0.000 1.047 440 K CA 1.989 58.275 56.287 -0.001 0.000 0.935 440 K CB -0.590 31.906 32.500 -0.006 0.000 0.728 440 K HN 0.407 nan 8.250 nan 0.000 0.452 441 N N 0.702 119.401 118.700 -0.001 0.000 2.279 441 N HA 0.057 4.793 4.740 -0.007 0.000 0.226 441 N C -0.327 175.183 175.510 0.000 0.000 1.126 441 N CA -0.101 52.950 53.050 0.000 0.000 0.846 441 N CB 0.832 39.319 38.487 -0.001 0.000 1.050 441 N HN 0.341 nan 8.380 nan 0.000 0.502 442 E N -0.239 119.961 120.200 -0.000 0.000 2.583 442 E HA 0.165 4.511 4.350 -0.007 0.000 0.213 442 E C -0.012 176.588 176.600 -0.001 0.000 0.989 442 E CA -0.003 56.396 56.400 -0.002 0.000 0.991 442 E CB 1.126 30.824 29.700 -0.004 0.000 1.040 442 E HN 0.204 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 61.303 61.300 0.004 0.000 1.566 443 I CB 0.000 38.009 38.000 0.014 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494