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 1mro_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.151 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N -0.062 120.136 120.400 -0.337 0.000 2.228 3 K HA 0.132 4.448 4.320 -0.006 0.000 0.202 3 K C -0.555 175.652 176.600 -0.655 0.000 1.051 3 K CA 1.317 57.231 56.287 -0.622 0.000 0.960 3 K CB -0.076 31.779 32.500 -1.075 0.000 0.743 3 K HN 0.530 nan 8.250 nan 0.000 0.458 4 F N 0.124 120.111 119.950 0.062 0.000 2.561 4 F HA 0.251 4.775 4.527 -0.005 0.000 0.321 4 F C 0.975 176.811 175.800 0.061 0.000 1.065 4 F CA -1.242 56.798 58.000 0.066 0.000 0.934 4 F CB 1.462 40.513 39.000 0.085 0.000 1.215 4 F HN -0.214 nan 8.300 nan 0.000 0.471 5 E N -0.315 120.041 120.200 0.261 0.000 2.442 5 E HA 0.009 4.356 4.350 -0.006 0.000 0.195 5 E C -0.688 176.004 176.600 0.153 0.000 1.030 5 E CA 0.150 56.646 56.400 0.159 0.000 0.869 5 E CB 0.008 29.782 29.700 0.124 0.000 0.857 5 E HN 0.647 nan 8.360 nan 0.000 0.505 6 D N 1.550 122.064 120.400 0.189 0.000 2.414 6 D HA 0.086 4.723 4.640 -0.006 0.000 0.242 6 D C -0.174 176.216 176.300 0.149 0.000 1.129 6 D CA 0.678 54.778 54.000 0.165 0.000 0.885 6 D CB 0.742 41.648 40.800 0.176 0.000 1.198 6 D HN -0.169 nan 8.370 nan 0.000 0.437 7 K N 0.656 121.137 120.400 0.135 0.000 2.375 7 K HA 0.654 4.970 4.320 -0.006 0.000 0.249 7 K C -1.125 175.545 176.600 0.116 0.000 0.942 7 K CA -1.096 55.255 56.287 0.108 0.000 0.806 7 K CB 2.366 34.917 32.500 0.085 0.000 1.227 7 K HN 0.324 nan 8.250 nan 0.000 0.430 8 V N -1.749 118.208 119.914 0.073 0.000 2.962 8 V HA 0.512 4.629 4.120 -0.006 0.000 0.313 8 V C -1.059 175.052 176.094 0.027 0.000 1.099 8 V CA -1.048 61.277 62.300 0.041 0.000 0.971 8 V CB 2.083 33.867 31.823 -0.066 0.000 1.028 8 V HN 0.575 nan 8.190 nan 0.000 0.430 9 D N 2.976 123.410 120.400 0.056 0.000 2.225 9 D HA 0.591 5.228 4.640 -0.006 0.000 0.248 9 D C -0.373 175.967 176.300 0.065 0.000 1.096 9 D CA 0.109 54.142 54.000 0.055 0.000 0.863 9 D CB 1.921 42.816 40.800 0.158 0.000 1.156 9 D HN 0.578 nan 8.370 nan 0.000 0.450 10 L N 2.451 123.627 121.223 -0.079 0.000 2.309 10 L HA 0.409 4.746 4.340 -0.006 0.000 0.282 10 L C -0.656 176.078 176.870 -0.226 0.000 1.036 10 L CA -0.762 54.039 54.840 -0.063 0.000 0.806 10 L CB 0.586 42.595 42.059 -0.083 0.000 1.220 10 L HN 0.276 nan 8.230 nan 0.000 0.429 11 Y N 0.015 120.249 120.300 -0.110 0.000 2.570 11 Y HA 0.320 4.867 4.550 -0.005 0.000 0.345 11 Y C 0.028 175.852 175.900 -0.127 0.000 1.014 11 Y CA -1.133 56.887 58.100 -0.134 0.000 1.063 11 Y CB 1.642 40.001 38.460 -0.168 0.000 1.272 11 Y HN 0.643 nan 8.280 nan 0.000 0.477 12 D N -1.343 119.052 120.400 -0.009 0.000 2.539 12 D HA 0.125 4.762 4.640 -0.006 0.000 0.276 12 D C 0.235 176.520 176.300 -0.026 0.000 1.206 12 D CA -0.504 53.474 54.000 -0.036 0.000 1.081 12 D CB 0.337 41.096 40.800 -0.069 0.000 1.142 12 D HN 0.545 nan 8.370 nan 0.000 0.595 13 D N -1.800 118.599 120.400 -0.002 0.000 2.349 13 D HA -0.059 4.578 4.640 -0.006 0.000 0.224 13 D C 0.847 177.208 176.300 0.102 0.000 1.029 13 D CA 0.136 54.173 54.000 0.061 0.000 0.879 13 D CB -0.014 40.824 40.800 0.064 0.000 0.906 13 D HN 0.117 nan 8.370 nan 0.000 0.528 14 R N -0.261 120.236 120.500 -0.005 0.000 2.397 14 R HA 0.329 4.666 4.340 -0.006 0.000 0.241 14 R C 1.333 177.425 176.300 -0.346 0.000 0.914 14 R CA 0.414 56.515 56.100 0.001 0.000 1.071 14 R CB 0.006 30.305 30.300 -0.002 0.000 1.116 14 R HN 0.290 nan 8.270 nan 0.000 0.524 15 G N 1.916 110.298 108.800 -0.696 0.000 2.147 15 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.244 15 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.244 15 G C -0.304 174.376 174.900 -0.368 0.000 1.005 15 G CA -0.179 44.181 45.100 -1.234 0.000 0.713 15 G HN 0.246 nan 8.290 nan 0.000 0.515 16 N N -0.201 118.416 118.700 -0.138 0.000 2.473 16 N HA 0.490 5.227 4.740 -0.006 0.000 0.291 16 N C 0.190 175.612 175.510 -0.147 0.000 1.083 16 N CA -0.704 52.310 53.050 -0.059 0.000 0.951 16 N CB 1.810 40.243 38.487 -0.090 0.000 1.164 16 N HN 0.267 nan 8.380 nan 0.000 0.480 17 L N 2.427 123.453 121.223 -0.327 0.000 2.513 17 L HA -0.009 4.328 4.340 -0.006 0.000 0.272 17 L C 0.693 177.304 176.870 -0.431 0.000 1.187 17 L CA 0.462 54.847 54.840 -0.758 0.000 0.895 17 L CB 0.487 42.241 42.059 -0.508 0.000 1.147 17 L HN 0.394 nan 8.230 nan 0.000 0.483 18 V N 2.651 122.301 119.914 -0.441 0.000 2.627 18 V HA 0.311 4.428 4.120 -0.006 0.000 0.239 18 V C 0.146 176.117 176.094 -0.205 0.000 1.077 18 V CA 0.469 62.619 62.300 -0.250 0.000 1.103 18 V CB 0.034 31.741 31.823 -0.193 0.000 0.802 18 V HN 0.830 nan 8.190 nan 0.000 0.482 19 E N -0.377 119.689 120.200 -0.224 0.000 2.321 19 E HA 0.368 4.715 4.350 -0.006 0.000 0.281 19 E C -1.066 175.449 176.600 -0.141 0.000 0.910 19 E CA -0.331 55.980 56.400 -0.147 0.000 0.770 19 E CB 1.927 31.567 29.700 -0.100 0.000 1.225 19 E HN 0.337 nan 8.360 nan 0.000 0.417 20 E N 2.281 122.422 120.200 -0.098 0.000 2.242 20 E HA 0.215 4.562 4.350 -0.006 0.000 0.275 20 E C -0.573 176.013 176.600 -0.024 0.000 1.002 20 E CA -0.313 56.051 56.400 -0.061 0.000 0.841 20 E CB 0.712 30.385 29.700 -0.045 0.000 1.109 20 E HN 0.467 nan 8.360 nan 0.000 0.394 21 Q N 0.083 119.885 119.800 0.003 0.000 2.460 21 Q HA -0.155 4.182 4.340 -0.006 0.000 0.311 21 Q C -1.140 174.871 176.000 0.019 0.000 1.396 21 Q CA 0.371 56.187 55.803 0.023 0.000 0.838 21 Q CB -1.602 27.149 28.738 0.023 0.000 1.140 21 Q HN 0.271 nan 8.270 nan 0.000 0.415 22 V N 1.118 121.040 119.914 0.014 0.000 2.465 22 V HA 0.262 4.379 4.120 -0.006 0.000 0.279 22 V C -1.769 174.347 176.094 0.037 0.000 1.045 22 V CA -1.408 60.900 62.300 0.014 0.000 0.938 22 V CB 1.262 33.083 31.823 -0.003 0.000 0.986 22 V HN 0.137 nan 8.190 nan 0.000 0.467 23 P HA 0.014 nan 4.420 nan 0.000 0.265 23 P C 0.698 178.047 177.300 0.081 0.000 1.193 23 P CA -0.147 62.994 63.100 0.068 0.000 0.765 23 P CB 0.590 32.325 31.700 0.058 0.000 0.823 24 L N 4.643 125.938 121.223 0.120 0.000 2.043 24 L HA -0.222 4.115 4.340 -0.006 0.000 0.212 24 L C 1.597 178.548 176.870 0.135 0.000 1.075 24 L CA 2.059 56.980 54.840 0.134 0.000 0.752 24 L CB -1.061 41.110 42.059 0.186 0.000 0.891 24 L HN 0.381 nan 8.230 nan 0.000 0.432 25 E N -0.754 119.539 120.200 0.156 0.000 2.478 25 E HA -0.025 4.321 4.350 -0.006 0.000 0.198 25 E C 2.043 178.680 176.600 0.062 0.000 1.046 25 E CA 0.539 57.019 56.400 0.133 0.000 0.870 25 E CB -0.183 29.598 29.700 0.134 0.000 0.818 25 E HN 0.658 nan 8.360 nan 0.000 0.527 26 A N 0.435 123.284 122.820 0.048 0.000 2.121 26 A HA -0.069 4.248 4.320 -0.006 0.000 0.218 26 A C 1.831 179.421 177.584 0.011 0.000 1.154 26 A CA 0.753 52.803 52.037 0.021 0.000 0.679 26 A CB -0.106 18.905 19.000 0.017 0.000 0.795 26 A HN 0.205 nan 8.150 nan 0.000 0.458 27 L N -0.709 120.527 121.223 0.022 0.000 2.640 27 L HA 0.125 4.462 4.340 -0.006 0.000 0.230 27 L C 1.143 178.011 176.870 -0.003 0.000 1.123 27 L CA -0.150 54.697 54.840 0.011 0.000 0.900 27 L CB 0.177 42.248 42.059 0.018 0.000 1.146 27 L HN 0.306 nan 8.230 nan 0.000 0.484 28 S N 0.660 116.355 115.700 -0.009 0.000 2.549 28 S HA 0.088 4.554 4.470 -0.006 0.000 0.286 28 S C -1.344 173.135 174.600 -0.202 0.000 1.314 28 S CA -1.105 57.039 58.200 -0.093 0.000 1.062 28 S CB 0.972 64.130 63.200 -0.070 0.000 0.865 28 S HN -0.047 nan 8.310 nan 0.000 0.498 29 P HA -0.109 nan 4.420 nan 0.000 0.217 29 P C 1.016 178.128 177.300 -0.314 0.000 1.148 29 P CA 1.233 64.132 63.100 -0.336 0.000 0.828 29 P CB 0.028 31.458 31.700 -0.450 0.000 0.783 30 L N -2.030 118.948 121.223 -0.409 0.000 2.395 30 L HA -0.015 4.321 4.340 -0.006 0.000 0.218 30 L C 2.168 178.962 176.870 -0.127 0.000 1.130 30 L CA 0.928 55.623 54.840 -0.242 0.000 0.826 30 L CB -0.309 41.617 42.059 -0.222 0.000 0.941 30 L HN -0.051 nan 8.230 nan 0.000 0.451 31 R N -1.464 118.968 120.500 -0.113 0.000 2.310 31 R HA 0.163 4.500 4.340 -0.006 0.000 0.199 31 R C 0.637 176.910 176.300 -0.045 0.000 0.891 31 R CA -0.015 56.049 56.100 -0.059 0.000 1.060 31 R CB -0.391 29.885 30.300 -0.039 0.000 1.188 31 R HN 0.131 nan 8.270 nan 0.000 0.607 32 N N 4.047 122.715 118.700 -0.053 0.000 2.420 32 N HA 0.045 4.781 4.740 -0.006 0.000 0.262 32 N C -1.714 173.781 175.510 -0.025 0.000 1.144 32 N CA -1.238 51.793 53.050 -0.031 0.000 0.952 32 N CB 1.740 40.210 38.487 -0.029 0.000 1.081 32 N HN -0.085 nan 8.380 nan 0.000 0.480 33 P HA -0.073 nan 4.420 nan 0.000 0.221 33 P C 0.794 178.093 177.300 -0.003 0.000 1.150 33 P CA 0.790 63.884 63.100 -0.009 0.000 0.800 33 P CB 0.267 31.964 31.700 -0.004 0.000 0.787 34 A N 0.013 122.841 122.820 0.013 0.000 1.929 34 A HA -0.066 4.250 4.320 -0.006 0.000 0.216 34 A C 2.322 179.921 177.584 0.024 0.000 1.176 34 A CA 0.886 52.941 52.037 0.030 0.000 0.628 34 A CB -1.353 17.695 19.000 0.079 0.000 0.816 34 A HN 0.087 nan 8.150 nan 0.000 0.444 35 I N -0.446 120.128 120.570 0.008 0.000 2.226 35 I HA -0.254 3.912 4.170 -0.006 0.000 0.245 35 I C 2.528 178.635 176.117 -0.017 0.000 1.100 35 I CA 1.792 63.088 61.300 -0.007 0.000 1.374 35 I CB -0.251 37.727 38.000 -0.037 0.000 1.057 35 I HN 0.382 nan 8.210 nan 0.000 0.413 36 K N 0.589 120.974 120.400 -0.025 0.000 2.063 36 K HA -0.225 4.092 4.320 -0.006 0.000 0.208 36 K C 2.342 178.934 176.600 -0.013 0.000 1.048 36 K CA 1.861 58.133 56.287 -0.026 0.000 0.928 36 K CB -0.108 32.376 32.500 -0.026 0.000 0.713 36 K HN 0.095 nan 8.250 nan 0.000 0.442 37 S N 0.293 115.989 115.700 -0.007 0.000 2.383 37 S HA -0.055 4.412 4.470 -0.006 0.000 0.227 37 S C 1.855 176.482 174.600 0.045 0.000 1.026 37 S CA 0.975 59.171 58.200 -0.007 0.000 0.981 37 S CB -0.191 62.987 63.200 -0.035 0.000 0.818 37 S HN 0.337 nan 8.310 nan 0.000 0.472 38 I N 0.725 121.341 120.570 0.076 0.000 2.202 38 I HA -0.112 4.054 4.170 -0.006 0.000 0.242 38 I C 2.238 178.406 176.117 0.086 0.000 1.091 38 I CA 0.875 62.281 61.300 0.177 0.000 1.368 38 I CB -0.326 37.748 38.000 0.124 0.000 1.058 38 I HN 0.184 nan 8.210 nan 0.000 0.410 39 V N 0.400 120.316 119.914 0.002 0.000 2.307 39 V HA -0.287 3.830 4.120 -0.006 0.000 0.245 39 V C 2.375 178.431 176.094 -0.063 0.000 1.045 39 V CA 1.800 64.068 62.300 -0.053 0.000 1.024 39 V CB -0.674 31.116 31.823 -0.056 0.000 0.651 39 V HN 0.466 nan 8.190 nan 0.000 0.449 40 Q N -0.124 119.649 119.800 -0.044 0.000 2.167 40 Q HA -0.100 4.237 4.340 -0.006 0.000 0.202 40 Q C 2.354 178.301 176.000 -0.089 0.000 0.970 40 Q CA 1.451 57.201 55.803 -0.089 0.000 0.855 40 Q CB -0.455 28.248 28.738 -0.059 0.000 0.911 40 Q HN 0.730 nan 8.270 nan 0.000 0.438 41 G N 1.195 110.023 108.800 0.047 0.000 2.421 41 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.216 41 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.216 41 G C 1.408 176.466 174.900 0.263 0.000 1.171 41 G CA 0.477 45.702 45.100 0.208 0.000 0.775 41 G HN 0.222 nan 8.290 nan 0.000 0.543 42 I N 0.268 120.879 120.570 0.069 0.000 2.394 42 I HA -0.125 4.042 4.170 -0.006 0.000 0.251 42 I C 2.749 178.822 176.117 -0.074 0.000 1.136 42 I CA 0.992 62.229 61.300 -0.106 0.000 1.425 42 I CB -0.111 37.709 38.000 -0.299 0.000 1.079 42 I HN 0.132 nan 8.210 nan 0.000 0.425 43 K N 0.856 121.162 120.400 -0.156 0.000 2.097 43 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 43 K C 1.978 178.395 176.600 -0.305 0.000 1.049 43 K CA 1.240 57.390 56.287 -0.228 0.000 0.933 43 K CB -0.094 32.214 32.500 -0.320 0.000 0.717 43 K HN 0.422 nan 8.250 nan 0.000 0.442 44 R N 0.014 120.299 120.500 -0.358 0.000 2.362 44 R HA 0.119 4.455 4.340 -0.006 0.000 0.227 44 R C -0.346 175.954 176.300 -0.001 0.000 0.905 44 R CA 0.087 55.998 56.100 -0.315 0.000 1.067 44 R CB 0.402 30.454 30.300 -0.415 0.000 1.078 44 R HN -0.195 nan 8.270 nan 0.000 0.516 45 T N 1.520 116.099 114.554 0.042 0.000 2.795 45 T HA 0.463 4.810 4.350 -0.006 0.000 0.282 45 T C -0.781 173.961 174.700 0.070 0.000 0.980 45 T CA -0.398 61.700 62.100 -0.003 0.000 1.012 45 T CB 2.135 70.951 68.868 -0.087 0.000 0.936 45 T HN -0.062 nan 8.240 nan 0.000 0.457 46 V N 2.006 121.915 119.914 -0.008 0.000 2.709 46 V HA 0.770 4.887 4.120 -0.006 0.000 0.308 46 V C -0.112 175.968 176.094 -0.022 0.000 1.062 46 V CA -1.235 61.108 62.300 0.072 0.000 0.901 46 V CB 1.911 33.771 31.823 0.062 0.000 1.003 46 V HN 1.054 nan 8.190 nan 0.000 0.425 47 A N 3.877 126.748 122.820 0.085 0.000 2.274 47 A HA 0.796 5.112 4.320 -0.006 0.000 0.309 47 A C -0.609 176.941 177.584 -0.056 0.000 1.226 47 A CA -0.434 51.617 52.037 0.024 0.000 0.853 47 A CB 0.950 20.044 19.000 0.156 0.000 1.146 47 A HN 0.732 nan 8.150 nan 0.000 0.518 48 V N 3.439 123.264 119.914 -0.148 0.000 2.384 48 V HA 0.251 4.368 4.120 -0.006 0.000 0.287 48 V C -0.019 175.972 176.094 -0.172 0.000 1.020 48 V CA -0.820 61.327 62.300 -0.254 0.000 0.850 48 V CB 1.503 32.974 31.823 -0.587 0.000 0.987 48 V HN 0.878 nan 8.190 nan 0.000 0.436 49 N N 4.515 123.141 118.700 -0.123 0.000 2.767 49 N HA 0.309 5.046 4.740 -0.006 0.000 0.238 49 N C 0.789 176.259 175.510 -0.067 0.000 1.083 49 N CA -0.136 52.873 53.050 -0.069 0.000 0.964 49 N CB 0.695 39.161 38.487 -0.034 0.000 1.252 49 N HN 0.667 nan 8.380 nan 0.000 0.512 50 L N 1.205 122.392 121.223 -0.061 0.000 2.083 50 L HA -0.097 4.240 4.340 -0.006 0.000 0.209 50 L C 2.162 179.036 176.870 0.006 0.000 1.083 50 L CA 1.023 55.853 54.840 -0.017 0.000 0.752 50 L CB -0.144 41.929 42.059 0.023 0.000 0.899 50 L HN 0.580 nan 8.230 nan 0.000 0.433 51 E N 0.486 120.687 120.200 0.002 0.000 2.077 51 E HA -0.197 4.150 4.350 -0.006 0.000 0.193 51 E C 2.184 178.785 176.600 0.001 0.000 0.989 51 E CA 1.270 57.674 56.400 0.006 0.000 0.800 51 E CB -0.157 29.547 29.700 0.006 0.000 0.746 51 E HN 0.445 nan 8.360 nan 0.000 0.452 52 G N 1.190 109.987 108.800 -0.004 0.000 2.422 52 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.218 52 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.218 52 G C 1.597 176.495 174.900 -0.003 0.000 1.146 52 G CA 0.842 45.940 45.100 -0.003 0.000 0.769 52 G HN 0.257 nan 8.290 nan 0.000 0.547 53 I N 0.364 120.930 120.570 -0.006 0.000 2.226 53 I HA -0.151 4.015 4.170 -0.006 0.000 0.245 53 I C 2.653 178.769 176.117 -0.002 0.000 1.100 53 I CA 1.504 62.805 61.300 0.001 0.000 1.374 53 I CB -0.209 37.797 38.000 0.009 0.000 1.057 53 I HN 0.290 nan 8.210 nan 0.000 0.413 54 E N 1.176 121.375 120.200 -0.003 0.000 2.077 54 E HA -0.241 4.106 4.350 -0.006 0.000 0.193 54 E C 1.908 178.494 176.600 -0.023 0.000 0.989 54 E CA 1.378 57.766 56.400 -0.020 0.000 0.800 54 E CB 0.075 29.768 29.700 -0.012 0.000 0.746 54 E HN 0.423 nan 8.360 nan 0.000 0.452 55 N N 0.510 119.203 118.700 -0.012 0.000 2.188 55 N HA -0.124 4.613 4.740 -0.006 0.000 0.184 55 N C 1.598 177.103 175.510 -0.008 0.000 1.018 55 N CA 1.244 54.288 53.050 -0.009 0.000 0.858 55 N CB -0.444 38.041 38.487 -0.003 0.000 0.989 55 N HN 0.245 nan 8.380 nan 0.000 0.426 56 A N 1.090 123.907 122.820 -0.005 0.000 1.902 56 A HA -0.044 4.273 4.320 -0.006 0.000 0.217 56 A C 2.364 179.944 177.584 -0.006 0.000 1.181 56 A CA 0.910 52.946 52.037 -0.001 0.000 0.623 56 A CB -0.697 18.307 19.000 0.006 0.000 0.818 56 A HN 0.204 nan 8.150 nan 0.000 0.443 57 L N -0.971 120.243 121.223 -0.016 0.000 2.056 57 L HA -0.162 4.175 4.340 -0.006 0.000 0.207 57 L C 2.542 179.392 176.870 -0.032 0.000 1.078 57 L CA 1.616 56.441 54.840 -0.026 0.000 0.749 57 L CB -0.377 41.653 42.059 -0.048 0.000 0.901 57 L HN 0.320 nan 8.230 nan 0.000 0.433 58 K N -0.618 119.760 120.400 -0.036 0.000 2.209 58 K HA -0.127 4.190 4.320 -0.006 0.000 0.204 58 K C 1.774 178.362 176.600 -0.020 0.000 1.048 58 K CA 1.793 58.060 56.287 -0.034 0.000 0.940 58 K CB -0.064 32.417 32.500 -0.033 0.000 0.729 58 K HN 0.464 nan 8.250 nan 0.000 0.451 59 T N -3.760 110.787 114.554 -0.013 0.000 3.010 59 T HA 0.379 4.726 4.350 -0.006 0.000 0.257 59 T C 0.889 175.587 174.700 -0.003 0.000 1.020 59 T CA 0.206 62.302 62.100 -0.007 0.000 0.938 59 T CB 0.658 69.524 68.868 -0.003 0.000 1.049 59 T HN 0.109 nan 8.240 nan 0.000 0.522 60 A N 1.124 123.942 122.820 -0.003 0.000 2.826 60 A HA -0.211 4.106 4.320 -0.006 0.000 0.274 60 A C 0.377 177.965 177.584 0.006 0.000 1.443 60 A CA 1.159 53.197 52.037 0.002 0.000 0.833 60 A CB -2.548 16.454 19.000 0.003 0.000 1.023 60 A HN 0.655 nan 8.150 nan 0.000 0.600 61 K N 0.310 120.713 120.400 0.006 0.000 2.183 61 K HA 0.440 4.756 4.320 -0.006 0.000 0.272 61 K C 0.028 176.637 176.600 0.015 0.000 1.113 61 K CA 0.424 56.718 56.287 0.010 0.000 0.949 61 K CB 0.724 33.229 32.500 0.009 0.000 1.365 61 K HN 0.828 nan 8.250 nan 0.000 0.420 62 V N -1.807 118.118 119.914 0.018 0.000 2.962 62 V HA 0.866 4.983 4.120 -0.006 0.000 0.313 62 V C 0.658 176.770 176.094 0.029 0.000 1.099 62 V CA -0.382 61.933 62.300 0.025 0.000 0.971 62 V CB 1.562 33.400 31.823 0.025 0.000 1.028 62 V HN 0.747 nan 8.190 nan 0.000 0.430 63 G N 0.147 108.970 108.800 0.039 0.000 2.141 63 G HA2 0.418 4.375 3.960 -0.006 0.000 0.231 63 G HA3 0.418 4.375 3.960 -0.006 0.000 0.231 63 G C 1.206 176.131 174.900 0.041 0.000 0.984 63 G CA 0.253 45.380 45.100 0.044 0.000 0.660 63 G HN 3.051 nan 8.290 nan 0.000 0.525 64 G N -1.489 107.334 108.800 0.038 0.000 2.353 64 G HA2 0.454 4.410 3.960 -0.006 0.000 0.424 64 G HA3 0.454 4.410 3.960 -0.006 0.000 0.424 64 G C -2.992 171.924 174.900 0.027 0.000 1.320 64 G CA -0.065 45.055 45.100 0.034 0.000 0.995 64 G HN 0.661 nan 8.290 nan 0.000 0.580 65 P HA 0.423 nan 4.420 nan 0.000 0.262 65 P C 0.784 178.095 177.300 0.018 0.000 1.199 65 P CA 1.939 65.052 63.100 0.022 0.000 0.763 65 P CB 1.069 32.782 31.700 0.021 0.000 0.790 66 A N 1.697 124.527 122.820 0.017 0.000 3.383 66 A HA -0.226 4.091 4.320 -0.006 0.000 0.264 66 A C 0.724 178.316 177.584 0.013 0.000 1.154 66 A CA 0.851 52.897 52.037 0.014 0.000 1.179 66 A CB -2.445 16.563 19.000 0.013 0.000 1.133 66 A HN 0.551 nan 8.150 nan 0.000 0.933 67 C N 0.083 119.392 119.300 0.015 0.000 2.536 67 C HA 0.669 5.126 4.460 -0.006 0.000 0.396 67 C C 0.545 175.543 174.990 0.013 0.000 1.279 67 C CA 0.486 59.513 59.018 0.014 0.000 2.148 67 C CB 0.787 28.538 27.740 0.018 0.000 2.584 67 C HN 0.713 nan 8.230 nan 0.000 0.579 68 K N 2.409 122.816 120.400 0.011 0.000 2.570 68 K HA 0.516 4.833 4.320 -0.006 0.000 0.256 68 K C -1.803 174.803 176.600 0.009 0.000 0.939 68 K CA -0.419 55.874 56.287 0.010 0.000 0.833 68 K CB 0.885 33.389 32.500 0.008 0.000 1.318 68 K HN 0.701 nan 8.250 nan 0.000 0.433 69 I N 5.312 125.887 120.570 0.009 0.000 2.359 69 I HA 0.278 4.445 4.170 -0.006 0.000 0.284 69 I C 0.247 176.367 176.117 0.006 0.000 1.018 69 I CA -0.722 60.583 61.300 0.008 0.000 1.173 69 I CB 1.323 39.330 38.000 0.011 0.000 1.326 69 I HN 0.472 nan 8.210 nan 0.000 0.462 70 M N 4.872 124.475 119.600 0.005 0.000 2.252 70 M HA 0.162 4.638 4.480 -0.006 0.000 0.348 70 M C 1.282 177.583 176.300 0.003 0.000 1.334 70 M CA 0.807 56.108 55.300 0.003 0.000 1.071 70 M CB 0.370 32.971 32.600 0.002 0.000 1.763 70 M HN 1.000 nan 8.290 nan 0.000 0.452 71 G N 2.513 111.314 108.800 0.002 0.000 2.194 71 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.236 71 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.236 71 G C 0.776 175.679 174.900 0.004 0.000 0.987 71 G CA -0.399 44.702 45.100 0.001 0.000 0.635 71 G HN 0.636 nan 8.290 nan 0.000 0.520 72 R N 0.587 121.090 120.500 0.005 0.000 2.393 72 R HA 0.225 4.561 4.340 -0.006 0.000 0.244 72 R C 0.193 176.495 176.300 0.004 0.000 0.920 72 R CA -0.007 56.098 56.100 0.009 0.000 1.076 72 R CB 0.290 30.598 30.300 0.012 0.000 1.119 72 R HN 0.520 nan 8.270 nan 0.000 0.524 73 E N 1.119 121.318 120.200 -0.002 0.000 2.452 73 E HA 0.069 4.415 4.350 -0.006 0.000 0.261 73 E C -0.447 176.144 176.600 -0.016 0.000 0.987 73 E CA 0.613 57.007 56.400 -0.009 0.000 0.926 73 E CB 0.515 30.208 29.700 -0.011 0.000 0.934 73 E HN 0.025 nan 8.360 nan 0.000 0.452 74 L N 2.767 123.972 121.223 -0.030 0.000 2.376 74 L HA 0.279 4.616 4.340 -0.006 0.000 0.275 74 L C -0.654 176.167 176.870 -0.081 0.000 0.987 74 L CA -0.873 53.937 54.840 -0.050 0.000 0.828 74 L CB 1.758 43.785 42.059 -0.053 0.000 1.249 74 L HN 0.450 nan 8.230 nan 0.000 0.409 75 D N 4.831 125.179 120.400 -0.086 0.000 2.468 75 D HA 0.410 5.047 4.640 -0.006 0.000 0.218 75 D C -0.942 175.249 176.300 -0.183 0.000 1.155 75 D CA 0.084 54.023 54.000 -0.101 0.000 0.924 75 D CB 0.309 41.073 40.800 -0.060 0.000 1.029 75 D HN 0.259 nan 8.370 nan 0.000 0.515 76 L N 2.534 123.592 121.223 -0.276 0.000 2.333 76 L HA 0.329 4.666 4.340 -0.006 0.000 0.280 76 L C 0.088 176.712 176.870 -0.411 0.000 1.004 76 L CA -1.016 53.476 54.840 -0.580 0.000 0.820 76 L CB 1.921 43.470 42.059 -0.850 0.000 1.247 76 L HN 0.117 nan 8.230 nan 0.000 0.416 77 D N 3.263 123.485 120.400 -0.297 0.000 2.608 77 D HA 0.171 4.807 4.640 -0.006 0.000 0.224 77 D C 1.018 177.432 176.300 0.190 0.000 1.123 77 D CA 0.218 54.226 54.000 0.014 0.000 1.030 77 D CB 0.333 41.212 40.800 0.130 0.000 1.093 77 D HN 0.417 nan 8.370 nan 0.000 0.497 78 I N 0.730 121.358 120.570 0.096 0.000 2.233 78 I HA -0.219 3.948 4.170 -0.006 0.000 0.243 78 I C 2.207 178.432 176.117 0.180 0.000 1.093 78 I CA 0.476 61.908 61.300 0.220 0.000 1.380 78 I CB 0.124 38.198 38.000 0.123 0.000 1.067 78 I HN 0.166 nan 8.210 nan 0.000 0.413 79 V N 0.966 120.944 119.914 0.107 0.000 2.427 79 V HA -0.167 3.950 4.120 -0.006 0.000 0.248 79 V C 2.526 178.670 176.094 0.084 0.000 1.051 79 V CA 2.011 64.360 62.300 0.083 0.000 1.048 79 V CB -1.267 30.587 31.823 0.051 0.000 0.666 79 V HN 0.573 nan 8.190 nan 0.000 0.456 80 G N -0.053 108.802 108.800 0.093 0.000 2.471 80 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.219 80 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.219 80 G C 1.077 176.030 174.900 0.087 0.000 1.125 80 G CA 0.579 45.729 45.100 0.083 0.000 0.775 80 G HN 0.550 nan 8.290 nan 0.000 0.548 81 N N 0.338 119.113 118.700 0.124 0.000 2.338 81 N HA 0.253 4.990 4.740 -0.006 0.000 0.251 81 N C 1.824 177.374 175.510 0.066 0.000 1.199 81 N CA 0.431 53.527 53.050 0.077 0.000 0.879 81 N CB 0.992 39.513 38.487 0.057 0.000 1.159 81 N HN 0.235 nan 8.380 nan 0.000 0.514 82 A N 0.880 123.750 122.820 0.085 0.000 1.933 82 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 82 A C 2.170 179.792 177.584 0.065 0.000 1.175 82 A CA 1.417 53.511 52.037 0.096 0.000 0.628 82 A CB -0.169 18.887 19.000 0.092 0.000 0.814 82 A HN 0.176 nan 8.150 nan 0.000 0.444 83 E N -0.086 120.135 120.200 0.034 0.000 2.077 83 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 83 E C 2.267 178.859 176.600 -0.014 0.000 0.989 83 E CA 1.462 57.870 56.400 0.013 0.000 0.800 83 E CB -0.375 29.328 29.700 0.005 0.000 0.746 83 E HN 0.488 nan 8.360 nan 0.000 0.452 84 S N -0.826 114.856 115.700 -0.031 0.000 2.368 84 S HA -0.072 4.395 4.470 -0.006 0.000 0.224 84 S C 1.960 176.508 174.600 -0.088 0.000 1.029 84 S CA 1.178 59.337 58.200 -0.067 0.000 0.988 84 S CB -0.318 62.825 63.200 -0.094 0.000 0.838 84 S HN 0.336 nan 8.310 nan 0.000 0.462 85 I N 1.517 122.047 120.570 -0.066 0.000 2.252 85 I HA -0.129 4.038 4.170 -0.006 0.000 0.245 85 I C 2.781 178.801 176.117 -0.163 0.000 1.102 85 I CA 1.109 62.360 61.300 -0.082 0.000 1.385 85 I CB -0.492 37.534 38.000 0.044 0.000 1.064 85 I HN 0.370 nan 8.210 nan 0.000 0.414 86 A N 0.702 123.487 122.820 -0.058 0.000 1.930 86 A HA -0.108 4.209 4.320 -0.006 0.000 0.217 86 A C 2.532 180.039 177.584 -0.128 0.000 1.175 86 A CA 1.709 53.707 52.037 -0.065 0.000 0.627 86 A CB -0.740 18.312 19.000 0.086 0.000 0.815 86 A HN 0.419 nan 8.150 nan 0.000 0.443 87 A N -0.159 122.606 122.820 -0.092 0.000 1.930 87 A HA 0.205 4.521 4.320 -0.006 0.000 0.217 87 A C 2.476 179.987 177.584 -0.121 0.000 1.175 87 A CA 1.923 53.908 52.037 -0.087 0.000 0.627 87 A CB -0.912 18.049 19.000 -0.064 0.000 0.815 87 A HN 0.990 nan 8.150 nan 0.000 0.443 88 A N -0.143 122.586 122.820 -0.152 0.000 1.898 88 A HA 0.205 4.522 4.320 -0.006 0.000 0.216 88 A C 2.486 179.939 177.584 -0.217 0.000 1.181 88 A CA 1.934 53.873 52.037 -0.163 0.000 0.620 88 A CB -0.943 17.961 19.000 -0.160 0.000 0.819 88 A HN 0.994 nan 8.150 nan 0.000 0.442 89 A N -0.196 122.408 122.820 -0.360 0.000 1.898 89 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 89 A C 2.136 179.558 177.584 -0.270 0.000 1.181 89 A CA 1.919 53.660 52.037 -0.492 0.000 0.620 89 A CB -0.450 17.801 19.000 -1.247 0.000 0.819 89 A HN 0.531 nan 8.150 nan 0.000 0.442 90 K N -0.260 120.024 120.400 -0.195 0.000 2.147 90 K HA -0.198 4.118 4.320 -0.006 0.000 0.205 90 K C 1.966 178.523 176.600 -0.072 0.000 1.049 90 K CA 1.649 57.883 56.287 -0.089 0.000 0.936 90 K CB -0.141 32.325 32.500 -0.056 0.000 0.722 90 K HN 0.619 nan 8.250 nan 0.000 0.446 91 E N 0.038 120.186 120.200 -0.087 0.000 2.153 91 E HA -0.167 4.180 4.350 -0.006 0.000 0.194 91 E C 1.852 178.415 176.600 -0.061 0.000 0.988 91 E CA 1.204 57.564 56.400 -0.067 0.000 0.811 91 E CB 0.085 29.742 29.700 -0.071 0.000 0.746 91 E HN 0.357 nan 8.360 nan 0.000 0.466 92 M N -0.378 119.176 119.600 -0.077 0.000 2.334 92 M HA 0.011 4.487 4.480 -0.006 0.000 0.266 92 M C 2.030 178.304 176.300 -0.043 0.000 1.082 92 M CA 0.727 55.990 55.300 -0.061 0.000 1.141 92 M CB 0.159 32.715 32.600 -0.074 0.000 1.380 92 M HN 0.144 nan 8.290 nan 0.000 0.440 93 I N 0.331 120.878 120.570 -0.038 0.000 2.353 93 I HA -0.193 3.974 4.170 -0.006 0.000 0.248 93 I C 1.420 177.537 176.117 -0.001 0.000 1.119 93 I CA 0.490 61.787 61.300 -0.006 0.000 1.417 93 I CB -0.355 37.659 38.000 0.023 0.000 1.078 93 I HN 0.373 nan 8.210 nan 0.000 0.421 94 Q N 0.718 120.512 119.800 -0.009 0.000 2.421 94 Q HA 0.100 4.436 4.340 -0.006 0.000 0.255 94 Q C 0.646 176.640 176.000 -0.010 0.000 1.013 94 Q CA -0.155 55.646 55.803 -0.004 0.000 0.895 94 Q CB 1.409 30.141 28.738 -0.010 0.000 1.271 94 Q HN 0.011 nan 8.270 nan 0.000 0.460 95 V N 1.165 121.076 119.914 -0.005 0.000 2.492 95 V HA 0.008 4.124 4.120 -0.006 0.000 0.241 95 V C 1.042 177.130 176.094 -0.010 0.000 1.041 95 V CA 1.675 63.969 62.300 -0.010 0.000 1.057 95 V CB 0.226 32.046 31.823 -0.006 0.000 0.711 95 V HN 1.067 nan 8.190 nan 0.000 0.468 96 T N -3.632 110.918 114.554 -0.007 0.000 2.888 96 T HA 0.392 4.738 4.350 -0.006 0.000 0.288 96 T C 0.583 175.277 174.700 -0.010 0.000 1.063 96 T CA -0.586 61.509 62.100 -0.009 0.000 1.010 96 T CB 2.223 71.087 68.868 -0.006 0.000 1.214 96 T HN 0.107 nan 8.240 nan 0.000 0.533 97 E N 0.046 120.239 120.200 -0.012 0.000 2.152 97 E HA -0.102 4.244 4.350 -0.006 0.000 0.192 97 E C 0.849 177.442 176.600 -0.012 0.000 0.983 97 E CA 0.872 57.264 56.400 -0.014 0.000 0.818 97 E CB 0.063 29.754 29.700 -0.015 0.000 0.758 97 E HN 0.630 nan 8.360 nan 0.000 0.467 98 D N 1.478 121.873 120.400 -0.009 0.000 2.342 98 D HA -0.036 4.601 4.640 -0.006 0.000 0.221 98 D C 0.001 176.297 176.300 -0.007 0.000 1.101 98 D CA -0.053 53.941 54.000 -0.009 0.000 0.837 98 D CB 0.284 41.079 40.800 -0.009 0.000 0.938 98 D HN 0.162 nan 8.370 nan 0.000 0.508 99 D N -0.066 120.332 120.400 -0.004 0.000 2.398 99 D HA -0.079 4.557 4.640 -0.006 0.000 0.264 99 D C 0.761 177.061 176.300 0.001 0.000 1.263 99 D CA -0.286 53.715 54.000 0.002 0.000 1.037 99 D CB 0.260 41.066 40.800 0.009 0.000 1.101 99 D HN -0.135 nan 8.370 nan 0.000 0.551 100 D N -1.925 118.479 120.400 0.007 0.000 2.434 100 D HA 0.027 4.664 4.640 -0.006 0.000 0.232 100 D C -0.286 176.018 176.300 0.007 0.000 1.166 100 D CA -0.413 53.587 54.000 0.000 0.000 0.830 100 D CB -1.080 39.719 40.800 -0.002 0.000 0.960 100 D HN 0.172 nan 8.370 nan 0.000 0.497 101 T N 1.519 116.082 114.554 0.014 0.000 2.888 101 T HA 0.138 4.485 4.350 -0.006 0.000 0.301 101 T C 0.068 174.769 174.700 0.002 0.000 1.001 101 T CA -0.103 62.009 62.100 0.020 0.000 1.147 101 T CB 0.409 69.289 68.868 0.019 0.000 0.931 101 T HN 0.139 nan 8.240 nan 0.000 0.541 102 N N 2.258 120.959 118.700 0.001 0.000 2.346 102 N HA 0.460 5.197 4.740 -0.006 0.000 0.289 102 N C -1.393 174.120 175.510 0.005 0.000 1.027 102 N CA -0.440 52.601 53.050 -0.014 0.000 0.864 102 N CB 2.300 40.760 38.487 -0.046 0.000 1.370 102 N HN 0.262 nan 8.380 nan 0.000 0.481 103 V N 2.085 122.007 119.914 0.014 0.000 2.447 103 V HA 0.359 4.476 4.120 -0.006 0.000 0.292 103 V C -0.415 175.697 176.094 0.030 0.000 1.021 103 V CA -0.587 61.742 62.300 0.048 0.000 0.850 103 V CB 1.717 33.589 31.823 0.081 0.000 1.005 103 V HN 0.532 nan 8.190 nan 0.000 0.426 104 E N 4.500 124.711 120.200 0.019 0.000 2.224 104 E HA 0.557 4.904 4.350 -0.006 0.000 0.265 104 E C -1.120 175.487 176.600 0.013 0.000 0.878 104 E CA -0.704 55.698 56.400 0.004 0.000 0.759 104 E CB 2.659 32.344 29.700 -0.026 0.000 1.164 104 E HN 0.529 nan 8.360 nan 0.000 0.414 105 L N 4.101 125.338 121.223 0.022 0.000 2.397 105 L HA 0.399 4.736 4.340 -0.006 0.000 0.271 105 L C -0.355 176.520 176.870 0.009 0.000 1.148 105 L CA -0.117 54.738 54.840 0.025 0.000 0.825 105 L CB 0.267 42.347 42.059 0.035 0.000 1.117 105 L HN 0.343 nan 8.230 nan 0.000 0.456 106 L N 1.295 122.521 121.223 0.006 0.000 2.350 106 L HA 0.584 4.920 4.340 -0.006 0.000 0.260 106 L C 0.799 177.674 176.870 0.007 0.000 1.015 106 L CA -0.790 54.051 54.840 0.002 0.000 0.821 106 L CB 1.780 43.836 42.059 -0.005 0.000 1.370 106 L HN 0.757 nan 8.230 nan 0.000 0.416 107 G N 0.466 109.270 108.800 0.008 0.000 2.273 107 G HA2 -0.033 3.924 3.960 -0.006 0.000 0.280 107 G HA3 -0.033 3.924 3.960 -0.006 0.000 0.280 107 G C 0.873 175.781 174.900 0.013 0.000 1.047 107 G CA 0.699 45.805 45.100 0.010 0.000 0.869 107 G HN 1.605 nan 8.290 nan 0.000 0.502 108 G N -1.578 107.230 108.800 0.014 0.000 2.160 108 G HA2 0.295 4.251 3.960 -0.006 0.000 0.251 108 G HA3 0.295 4.251 3.960 -0.006 0.000 0.251 108 G C 1.810 176.724 174.900 0.023 0.000 1.008 108 G CA 0.852 45.962 45.100 0.017 0.000 0.724 108 G HN 2.693 nan 8.290 nan 0.000 0.514 109 G N -1.207 107.608 108.800 0.025 0.000 2.176 109 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.232 109 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.232 109 G C 1.008 175.930 174.900 0.036 0.000 0.986 109 G CA 1.165 46.287 45.100 0.037 0.000 0.643 109 G HN 0.859 nan 8.290 nan 0.000 0.522 110 K N -0.787 119.626 120.400 0.023 0.000 2.296 110 K HA 0.150 4.466 4.320 -0.006 0.000 0.200 110 K C 1.293 177.894 176.600 0.002 0.000 1.048 110 K CA 0.616 56.913 56.287 0.016 0.000 0.966 110 K CB 0.158 32.666 32.500 0.012 0.000 0.754 110 K HN 0.268 nan 8.250 nan 0.000 0.466 111 R N -0.855 119.644 120.500 -0.001 0.000 2.837 111 R HA 0.535 4.872 4.340 -0.006 0.000 0.271 111 R C -1.807 174.478 176.300 -0.024 0.000 0.993 111 R CA -0.512 55.575 56.100 -0.022 0.000 0.931 111 R CB 2.133 32.425 30.300 -0.014 0.000 1.206 111 R HN 0.043 nan 8.270 nan 0.000 0.474 112 A N 1.716 124.500 122.820 -0.061 0.000 2.427 112 A HA 0.576 4.893 4.320 -0.006 0.000 0.298 112 A C -1.799 175.742 177.584 -0.072 0.000 1.036 112 A CA -0.625 51.385 52.037 -0.045 0.000 0.701 112 A CB 1.291 20.274 19.000 -0.027 0.000 1.250 112 A HN 0.543 nan 8.150 nan 0.000 0.412 113 L N 3.305 124.493 121.223 -0.057 0.000 2.265 113 L HA 0.701 5.037 4.340 -0.006 0.000 0.288 113 L C -0.989 175.844 176.870 -0.061 0.000 1.058 113 L CA 0.020 54.799 54.840 -0.101 0.000 0.809 113 L CB 1.079 43.065 42.059 -0.122 0.000 1.179 113 L HN 0.394 nan 8.230 nan 0.000 0.429 114 V N 5.507 125.380 119.914 -0.068 0.000 2.487 114 V HA 0.486 4.603 4.120 -0.006 0.000 0.298 114 V C -0.404 175.677 176.094 -0.022 0.000 1.028 114 V CA -0.551 61.751 62.300 0.004 0.000 0.860 114 V CB 1.588 33.455 31.823 0.074 0.000 0.991 114 V HN 0.775 nan 8.190 nan 0.000 0.427 115 Q N 3.333 123.132 119.800 -0.002 0.000 2.363 115 Q HA 0.476 4.813 4.340 -0.006 0.000 0.265 115 Q C -0.936 175.105 176.000 0.069 0.000 1.032 115 Q CA -0.584 55.223 55.803 0.006 0.000 0.746 115 Q CB 2.451 31.163 28.738 -0.045 0.000 1.237 115 Q HN 0.610 nan 8.270 nan 0.000 0.475 116 V N 5.056 125.057 119.914 0.145 0.000 2.655 116 V HA 0.109 4.226 4.120 -0.006 0.000 0.300 116 V C -1.752 174.505 176.094 0.270 0.000 1.044 116 V CA -1.157 61.281 62.300 0.230 0.000 1.095 116 V CB 0.213 32.261 31.823 0.375 0.000 0.952 116 V HN 0.619 nan 8.190 nan 0.000 0.485 117 P HA 0.065 nan 4.420 nan 0.000 0.265 117 P C 0.584 178.041 177.300 0.263 0.000 1.193 117 P CA 0.194 63.386 63.100 0.153 0.000 0.765 117 P CB 0.714 32.463 31.700 0.081 0.000 0.823 118 S N 2.455 118.283 115.700 0.214 0.000 2.442 118 S HA -0.111 4.355 4.470 -0.006 0.000 0.236 118 S C 1.982 176.727 174.600 0.243 0.000 1.007 118 S CA 1.295 59.661 58.200 0.277 0.000 0.965 118 S CB -0.582 62.682 63.200 0.107 0.000 0.773 118 S HN 0.650 nan 8.310 nan 0.000 0.504 119 A N 1.868 124.767 122.820 0.132 0.000 2.019 119 A HA -0.088 4.229 4.320 -0.006 0.000 0.219 119 A C 2.106 179.704 177.584 0.023 0.000 1.164 119 A CA 1.016 53.094 52.037 0.068 0.000 0.644 119 A CB -0.346 18.675 19.000 0.035 0.000 0.805 119 A HN 0.412 nan 8.150 nan 0.000 0.449 120 R N -1.843 118.643 120.500 -0.023 0.000 2.148 120 R HA -0.026 4.310 4.340 -0.006 0.000 0.223 120 R C 1.208 177.278 176.300 -0.382 0.000 1.088 120 R CA 1.304 57.266 56.100 -0.231 0.000 0.985 120 R CB -0.279 29.803 30.300 -0.364 0.000 0.880 120 R HN 0.617 nan 8.270 nan 0.000 0.451 121 F N 0.334 120.302 119.950 0.031 0.000 2.619 121 F HA 0.043 4.566 4.527 -0.006 0.000 0.293 121 F C 1.622 177.442 175.800 0.033 0.000 1.119 121 F CA 0.321 58.345 58.000 0.040 0.000 1.445 121 F CB 0.106 39.138 39.000 0.055 0.000 1.119 121 F HN -0.136 nan 8.300 nan 0.000 0.573 122 D N -0.346 120.144 120.400 0.150 0.000 2.263 122 D HA -0.092 4.545 4.640 -0.006 0.000 0.208 122 D C 1.707 178.037 176.300 0.050 0.000 0.971 122 D CA 0.985 55.041 54.000 0.093 0.000 0.867 122 D CB 0.124 40.965 40.800 0.069 0.000 0.929 122 D HN 0.181 nan 8.370 nan 0.000 0.492 123 V N -0.380 119.544 119.914 0.017 0.000 2.988 123 V HA 0.512 4.629 4.120 -0.006 0.000 0.356 123 V C -0.380 175.699 176.094 -0.025 0.000 1.380 123 V CA -0.152 62.145 62.300 -0.005 0.000 1.184 123 V CB 0.060 31.872 31.823 -0.019 0.000 1.204 123 V HN 0.065 nan 8.190 nan 0.000 0.530 124 A N -0.368 122.444 122.820 -0.012 0.000 2.356 124 A HA 0.875 5.192 4.320 -0.006 0.000 0.323 124 A C 1.028 178.631 177.584 0.032 0.000 1.119 124 A CA 0.185 52.209 52.037 -0.022 0.000 0.790 124 A CB 1.887 20.835 19.000 -0.086 0.000 1.273 124 A HN 0.651 nan 8.150 nan 0.000 0.452 125 A N 0.730 123.561 122.820 0.019 0.000 1.930 125 A HA 0.277 4.594 4.320 -0.006 0.000 0.215 125 A C 1.022 178.644 177.584 0.064 0.000 1.176 125 A CA 1.949 54.006 52.037 0.034 0.000 0.632 125 A CB -0.316 18.691 19.000 0.011 0.000 0.819 125 A HN 0.940 nan 8.150 nan 0.000 0.445 126 E N -2.848 117.385 120.200 0.055 0.000 4.039 126 E HA 0.456 4.803 4.350 -0.006 0.000 0.144 126 E C 0.331 177.067 176.600 0.227 0.000 1.036 126 E CA 0.012 56.469 56.400 0.094 0.000 0.882 126 E CB -0.120 29.512 29.700 -0.113 0.000 1.874 126 E HN 0.372 nan 8.360 nan 0.000 0.392 127 Y N -1.923 118.498 120.300 0.202 0.000 2.563 127 Y HA 0.567 5.114 4.550 -0.006 0.000 0.250 127 Y C 1.261 177.351 175.900 0.317 0.000 1.126 127 Y CA -0.303 57.990 58.100 0.321 0.000 1.231 127 Y CB 0.332 38.888 38.460 0.161 0.000 1.288 127 Y HN 0.180 nan 8.280 nan 0.000 0.537 128 S N 0.992 116.637 115.700 -0.091 0.000 2.507 128 S HA -0.017 4.449 4.470 -0.006 0.000 0.235 128 S C 2.167 176.810 174.600 0.072 0.000 0.988 128 S CA 0.877 59.072 58.200 -0.009 0.000 0.944 128 S CB -0.255 62.867 63.200 -0.129 0.000 0.762 128 S HN 0.676 nan 8.310 nan 0.000 0.526 129 A N 1.667 124.517 122.820 0.049 0.000 1.978 129 A HA 0.030 4.346 4.320 -0.006 0.000 0.220 129 A C 2.301 179.926 177.584 0.068 0.000 1.170 129 A CA 1.587 53.584 52.037 -0.067 0.000 0.636 129 A CB -0.893 17.863 19.000 -0.405 0.000 0.810 129 A HN 0.525 nan 8.150 nan 0.000 0.448 130 A N 0.512 123.535 122.820 0.337 0.000 1.845 130 A HA -0.055 4.262 4.320 -0.006 0.000 0.215 130 A C 0.475 178.165 177.584 0.177 0.000 1.195 130 A CA 1.723 53.986 52.037 0.376 0.000 0.616 130 A CB -1.508 17.754 19.000 0.437 0.000 0.832 130 A HN 0.504 nan 8.150 nan 0.000 0.443 131 P HA -0.083 nan 4.420 nan 0.000 0.217 131 P C 1.569 178.811 177.300 -0.097 0.000 1.151 131 P CA 0.912 64.008 63.100 -0.006 0.000 0.828 131 P CB -0.152 31.529 31.700 -0.032 0.000 0.788 132 L N -0.839 120.343 121.223 -0.068 0.000 2.072 132 L HA -0.086 4.250 4.340 -0.006 0.000 0.205 132 L C 2.735 179.588 176.870 -0.028 0.000 1.079 132 L CA 1.084 55.875 54.840 -0.082 0.000 0.752 132 L CB -1.039 40.991 42.059 -0.047 0.000 0.906 132 L HN -0.186 nan 8.230 nan 0.000 0.436 133 V N -0.509 119.403 119.914 -0.004 0.000 2.358 133 V HA -0.258 3.859 4.120 -0.006 0.000 0.246 133 V C 2.565 178.691 176.094 0.054 0.000 1.047 133 V CA 2.290 64.596 62.300 0.010 0.000 1.035 133 V CB -0.688 31.133 31.823 -0.004 0.000 0.658 133 V HN 0.471 nan 8.190 nan 0.000 0.452 134 T N 0.474 115.078 114.554 0.085 0.000 2.708 134 T HA -0.167 4.180 4.350 -0.006 0.000 0.266 134 T C 2.082 176.902 174.700 0.200 0.000 1.037 134 T CA 1.657 63.858 62.100 0.168 0.000 1.146 134 T CB -0.455 68.488 68.868 0.124 0.000 0.865 134 T HN 0.565 nan 8.240 nan 0.000 0.435 135 A N 0.869 123.727 122.820 0.062 0.000 1.877 135 A HA -0.145 4.171 4.320 -0.006 0.000 0.216 135 A C 2.540 180.177 177.584 0.089 0.000 1.186 135 A CA 2.335 54.395 52.037 0.038 0.000 0.620 135 A CB -1.321 17.627 19.000 -0.087 0.000 0.822 135 A HN 0.468 nan 8.150 nan 0.000 0.443 136 T N -0.909 113.677 114.554 0.053 0.000 2.904 136 T HA 0.110 4.457 4.350 -0.006 0.000 0.267 136 T C 1.932 176.657 174.700 0.042 0.000 1.059 136 T CA 1.628 63.754 62.100 0.043 0.000 1.137 136 T CB -0.426 68.454 68.868 0.020 0.000 0.879 136 T HN 0.520 nan 8.240 nan 0.000 0.467 137 A N 0.046 122.895 122.820 0.048 0.000 1.898 137 A HA 0.090 4.407 4.320 -0.006 0.000 0.216 137 A C 1.933 179.461 177.584 -0.093 0.000 1.181 137 A CA 1.250 53.268 52.037 -0.031 0.000 0.620 137 A CB -0.938 18.033 19.000 -0.048 0.000 0.819 137 A HN 0.571 nan 8.150 nan 0.000 0.442 138 F N -0.518 119.431 119.950 -0.002 0.000 2.206 138 F HA -0.074 4.450 4.527 -0.006 0.000 0.298 138 F C 2.407 178.220 175.800 0.020 0.000 1.090 138 F CA 1.212 59.218 58.000 0.010 0.000 1.323 138 F CB -0.256 38.749 39.000 0.008 0.000 1.028 138 F HN 0.016 nan 8.300 nan 0.000 0.492 139 V N -0.166 119.850 119.914 0.170 0.000 2.295 139 V HA -0.329 3.788 4.120 -0.006 0.000 0.246 139 V C 2.207 178.340 176.094 0.065 0.000 1.049 139 V CA 2.013 64.377 62.300 0.106 0.000 1.024 139 V CB -0.693 31.174 31.823 0.075 0.000 0.648 139 V HN 0.353 nan 8.190 nan 0.000 0.447 140 Q N -0.523 119.294 119.800 0.028 0.000 2.119 140 Q HA -0.124 4.212 4.340 -0.006 0.000 0.201 140 Q C 2.393 178.380 176.000 -0.020 0.000 0.972 140 Q CA 1.571 57.373 55.803 -0.001 0.000 0.847 140 Q CB -0.361 28.364 28.738 -0.022 0.000 0.903 140 Q HN 0.684 nan 8.270 nan 0.000 0.433 141 A N 0.850 123.637 122.820 -0.056 0.000 1.898 141 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 141 A C 2.001 179.572 177.584 -0.021 0.000 1.181 141 A CA 1.041 53.020 52.037 -0.097 0.000 0.620 141 A CB -0.500 18.358 19.000 -0.236 0.000 0.819 141 A HN 0.285 nan 8.150 nan 0.000 0.442 142 I N -0.509 120.107 120.570 0.077 0.000 2.252 142 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 142 I C 2.245 178.505 176.117 0.239 0.000 1.102 142 I CA 1.063 62.492 61.300 0.216 0.000 1.385 142 I CB -0.255 37.893 38.000 0.247 0.000 1.064 142 I HN 0.290 nan 8.210 nan 0.000 0.414 143 I N 0.891 121.540 120.570 0.131 0.000 2.179 143 I HA -0.296 3.870 4.170 -0.006 0.000 0.242 143 I C 2.142 178.299 176.117 0.066 0.000 1.088 143 I CA 1.315 62.678 61.300 0.105 0.000 1.357 143 I CB -0.472 37.559 38.000 0.052 0.000 1.051 143 I HN 0.295 nan 8.210 nan 0.000 0.409 144 N N 0.448 119.153 118.700 0.009 0.000 2.188 144 N HA -0.202 4.535 4.740 -0.006 0.000 0.184 144 N C 1.784 177.241 175.510 -0.088 0.000 1.018 144 N CA 1.050 54.079 53.050 -0.036 0.000 0.858 144 N CB -0.295 38.158 38.487 -0.056 0.000 0.989 144 N HN 0.325 nan 8.380 nan 0.000 0.426 145 E N 0.146 120.253 120.200 -0.156 0.000 2.051 145 E HA -0.058 4.289 4.350 -0.006 0.000 0.192 145 E C 0.635 176.924 176.600 -0.518 0.000 0.991 145 E CA 1.275 57.427 56.400 -0.413 0.000 0.799 145 E CB -0.164 29.143 29.700 -0.655 0.000 0.748 145 E HN 0.347 nan 8.360 nan 0.000 0.449 146 F N 0.019 119.969 119.950 0.001 0.000 2.653 146 F HA 0.241 4.764 4.527 -0.006 0.000 0.304 146 F C 0.271 176.074 175.800 0.005 0.000 1.092 146 F CA 0.122 58.126 58.000 0.006 0.000 1.279 146 F CB 0.234 39.241 39.000 0.012 0.000 1.044 146 F HN -0.124 nan 8.300 nan 0.000 0.564 147 D N 1.399 121.859 120.400 0.101 0.000 2.697 147 D HA -0.182 4.455 4.640 -0.006 0.000 0.235 147 D C -0.384 175.971 176.300 0.091 0.000 1.167 147 D CA 0.167 54.209 54.000 0.069 0.000 0.656 147 D CB -0.905 39.923 40.800 0.046 0.000 1.025 147 D HN -0.015 nan 8.370 nan 0.000 0.419 148 V N 1.176 121.157 119.914 0.112 0.000 2.599 148 V HA 0.137 4.254 4.120 -0.006 0.000 0.300 148 V C 1.418 177.538 176.094 0.045 0.000 1.034 148 V CA 0.254 62.607 62.300 0.088 0.000 1.115 148 V CB 1.110 32.986 31.823 0.090 0.000 0.934 148 V HN 0.535 nan 8.190 nan 0.000 0.485 149 S N 5.300 121.029 115.700 0.048 0.000 2.589 149 S HA 0.151 4.618 4.470 -0.006 0.000 0.265 149 S C 1.214 175.766 174.600 -0.080 0.000 1.342 149 S CA 0.004 58.212 58.200 0.014 0.000 1.005 149 S CB 0.558 63.834 63.200 0.126 0.000 0.909 149 S HN 0.799 nan 8.310 nan 0.000 0.555 150 M N 1.142 120.586 119.600 -0.259 0.000 2.195 150 M HA -0.138 4.339 4.480 -0.006 0.000 0.260 150 M C 0.814 176.899 176.300 -0.358 0.000 1.066 150 M CA 1.743 56.822 55.300 -0.368 0.000 1.089 150 M CB -0.374 31.891 32.600 -0.559 0.000 1.377 150 M HN 0.885 nan 8.290 nan 0.000 0.411 151 Y N -0.144 120.163 120.300 0.013 0.000 2.457 151 Y HA -0.081 4.465 4.550 -0.006 0.000 0.292 151 Y C 1.794 177.700 175.900 0.010 0.000 1.125 151 Y CA 0.796 58.902 58.100 0.010 0.000 1.254 151 Y CB -0.275 38.190 38.460 0.008 0.000 1.012 151 Y HN 0.316 nan 8.280 nan 0.000 0.555 152 D N -1.248 119.218 120.400 0.109 0.000 2.423 152 D HA 0.182 4.819 4.640 -0.006 0.000 0.208 152 D C 2.079 178.403 176.300 0.041 0.000 1.068 152 D CA 0.681 54.727 54.000 0.076 0.000 0.860 152 D CB -0.038 40.806 40.800 0.073 0.000 0.992 152 D HN 0.219 nan 8.370 nan 0.000 0.504 153 A N 1.876 124.709 122.820 0.021 0.000 2.024 153 A HA -0.244 4.072 4.320 -0.006 0.000 0.220 153 A C 1.850 179.447 177.584 0.022 0.000 1.164 153 A CA 1.773 53.820 52.037 0.018 0.000 0.643 153 A CB -0.932 18.066 19.000 -0.002 0.000 0.806 153 A HN 0.415 nan 8.150 nan 0.000 0.451 154 N N -0.986 117.726 118.700 0.021 0.000 2.364 154 N HA -0.152 4.585 4.740 -0.006 0.000 0.183 154 N C 1.402 176.929 175.510 0.029 0.000 1.022 154 N CA 1.588 54.653 53.050 0.024 0.000 0.883 154 N CB -0.335 38.166 38.487 0.023 0.000 0.965 154 N HN 0.290 nan 8.380 nan 0.000 0.438 155 M N 0.336 119.953 119.600 0.029 0.000 2.175 155 M HA 0.022 4.498 4.480 -0.006 0.000 0.264 155 M C 1.810 178.126 176.300 0.026 0.000 1.063 155 M CA 0.659 55.974 55.300 0.025 0.000 1.119 155 M CB -0.665 31.947 32.600 0.020 0.000 1.377 155 M HN 0.131 nan 8.290 nan 0.000 0.415 156 V N 0.479 120.411 119.914 0.030 0.000 2.358 156 V HA -0.255 3.862 4.120 -0.006 0.000 0.246 156 V C 2.474 178.595 176.094 0.044 0.000 1.047 156 V CA 1.821 64.143 62.300 0.038 0.000 1.035 156 V CB -0.857 30.997 31.823 0.052 0.000 0.658 156 V HN 0.359 nan 8.190 nan 0.000 0.452 157 K N 1.649 122.074 120.400 0.043 0.000 2.063 157 K HA -0.134 4.183 4.320 -0.006 0.000 0.208 157 K C 2.012 178.642 176.600 0.049 0.000 1.048 157 K CA 2.041 58.356 56.287 0.047 0.000 0.928 157 K CB -0.822 31.705 32.500 0.044 0.000 0.713 157 K HN 0.364 nan 8.250 nan 0.000 0.442 158 A N 0.444 123.291 122.820 0.045 0.000 1.933 158 A HA 0.013 4.329 4.320 -0.006 0.000 0.218 158 A C 2.370 179.980 177.584 0.043 0.000 1.175 158 A CA 1.925 53.990 52.037 0.048 0.000 0.628 158 A CB -0.990 18.033 19.000 0.039 0.000 0.814 158 A HN 0.459 nan 8.150 nan 0.000 0.444 159 A N -0.809 122.031 122.820 0.033 0.000 2.015 159 A HA 0.116 4.433 4.320 -0.006 0.000 0.219 159 A C 2.149 179.746 177.584 0.022 0.000 1.163 159 A CA 1.668 53.721 52.037 0.026 0.000 0.646 159 A CB -0.515 18.496 19.000 0.019 0.000 0.806 159 A HN 0.340 nan 8.150 nan 0.000 0.448 160 V N -1.450 118.478 119.914 0.025 0.000 2.374 160 V HA -0.021 4.096 4.120 -0.006 0.000 0.241 160 V C 2.045 178.133 176.094 -0.011 0.000 1.034 160 V CA 1.652 63.956 62.300 0.006 0.000 1.037 160 V CB -0.219 31.617 31.823 0.022 0.000 0.682 160 V HN 0.473 nan 8.190 nan 0.000 0.463 161 L N -0.639 120.589 121.223 0.009 0.000 2.766 161 L HA 0.581 4.918 4.340 -0.006 0.000 0.242 161 L C 0.985 177.926 176.870 0.118 0.000 1.136 161 L CA 1.180 56.020 54.840 -0.000 0.000 0.933 161 L CB 0.065 42.107 42.059 -0.028 0.000 1.241 161 L HN 0.460 nan 8.230 nan 0.000 0.522 162 G N 0.355 109.218 108.800 0.104 0.000 2.498 162 G HA2 -0.370 3.587 3.960 -0.006 0.000 0.245 162 G HA3 -0.370 3.587 3.960 -0.006 0.000 0.245 162 G C 0.762 175.743 174.900 0.135 0.000 1.204 162 G CA 0.246 45.419 45.100 0.120 0.000 0.933 162 G HN 0.231 nan 8.290 nan 0.000 0.574 163 R N -0.440 120.144 120.500 0.140 0.000 2.310 163 R HA 0.179 4.516 4.340 -0.006 0.000 0.202 163 R C 0.736 177.110 176.300 0.123 0.000 0.933 163 R CA -0.033 56.129 56.100 0.104 0.000 1.054 163 R CB -0.298 30.044 30.300 0.071 0.000 0.985 163 R HN 0.495 nan 8.270 nan 0.000 0.489 164 Y N 2.252 122.613 120.300 0.101 0.000 2.620 164 Y HA 0.056 4.603 4.550 -0.006 0.000 0.330 164 Y C -1.700 174.249 175.900 0.083 0.000 1.186 164 Y CA -1.644 56.527 58.100 0.117 0.000 1.467 164 Y CB 1.097 39.713 38.460 0.260 0.000 1.262 164 Y HN 0.045 nan 8.280 nan 0.000 0.550 165 P HA 0.008 nan 4.420 nan 0.000 0.274 165 P C 0.483 177.576 177.300 -0.345 0.000 1.352 165 P CA 0.198 62.717 63.100 -0.968 0.000 0.947 165 P CB 0.729 31.801 31.700 -1.046 0.000 1.437 166 Q N 2.261 121.959 119.800 -0.169 0.000 2.084 166 Q HA -0.074 4.263 4.340 -0.006 0.000 0.202 166 Q C 0.781 176.756 176.000 -0.041 0.000 0.978 166 Q CA 1.361 57.115 55.803 -0.082 0.000 0.844 166 Q CB -0.910 27.802 28.738 -0.043 0.000 0.898 166 Q HN 0.270 nan 8.270 nan 0.000 0.426 167 S N -1.175 114.525 115.700 0.000 0.000 2.584 167 S HA 0.288 4.754 4.470 -0.006 0.000 0.273 167 S C 1.110 175.762 174.600 0.087 0.000 1.311 167 S CA -0.365 57.858 58.200 0.038 0.000 1.034 167 S CB 1.674 64.913 63.200 0.064 0.000 0.939 167 S HN 0.080 nan 8.310 nan 0.000 0.513 168 V N 1.383 121.336 119.914 0.064 0.000 2.548 168 V HA -0.046 4.071 4.120 -0.006 0.000 0.249 168 V C 1.271 177.400 176.094 0.058 0.000 1.055 168 V CA 1.477 63.831 62.300 0.090 0.000 1.065 168 V CB -0.992 30.839 31.823 0.014 0.000 0.681 168 V HN 0.836 nan 8.190 nan 0.000 0.462 169 E N -1.114 119.070 120.200 -0.025 0.000 2.280 169 E HA 0.240 4.587 4.350 -0.006 0.000 0.261 169 E C -1.004 175.548 176.600 -0.079 0.000 1.088 169 E CA -0.733 55.548 56.400 -0.197 0.000 0.915 169 E CB 0.395 30.020 29.700 -0.126 0.000 1.141 169 E HN 0.305 nan 8.360 nan 0.000 0.433 170 Y N 1.050 121.368 120.300 0.030 0.000 2.724 170 Y HA 0.118 4.664 4.550 -0.005 0.000 0.354 170 Y C 0.345 176.278 175.900 0.055 0.000 1.270 170 Y CA -0.242 57.884 58.100 0.045 0.000 1.902 170 Y CB -0.747 37.702 38.460 -0.018 0.000 1.981 170 Y HN 0.270 nan 8.280 nan 0.000 0.428 171 M N 1.862 121.566 119.600 0.174 0.000 2.364 171 M HA 0.318 4.795 4.480 -0.006 0.000 0.342 171 M C 1.122 177.484 176.300 0.103 0.000 1.601 171 M CA 1.139 56.502 55.300 0.106 0.000 1.156 171 M CB -0.098 32.547 32.600 0.075 0.000 1.912 171 M HN 0.850 nan 8.290 nan 0.000 0.460 172 G N 3.049 111.900 108.800 0.084 0.000 2.157 172 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.239 172 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.239 172 G C 0.132 175.074 174.900 0.070 0.000 0.982 172 G CA 0.046 45.187 45.100 0.068 0.000 0.650 172 G HN 1.142 nan 8.290 nan 0.000 0.527 173 A N -0.168 122.709 122.820 0.095 0.000 2.466 173 A HA 0.561 4.878 4.320 -0.006 0.000 0.238 173 A C 0.991 178.597 177.584 0.037 0.000 1.074 173 A CA 0.602 52.682 52.037 0.071 0.000 0.774 173 A CB 0.200 19.260 19.000 0.100 0.000 1.015 173 A HN 0.339 nan 8.150 nan 0.000 0.498 174 N N 0.191 118.894 118.700 0.005 0.000 2.328 174 N HA 0.219 4.956 4.740 -0.006 0.000 0.247 174 N C -0.446 175.038 175.510 -0.044 0.000 1.165 174 N CA 0.218 53.261 53.050 -0.012 0.000 0.873 174 N CB 0.139 38.616 38.487 -0.017 0.000 1.125 174 N HN 0.757 nan 8.380 nan 0.000 0.513 175 I N -2.593 117.953 120.570 -0.039 0.000 2.846 175 I HA 0.903 5.069 4.170 -0.006 0.000 0.307 175 I C -0.827 175.297 176.117 0.013 0.000 1.053 175 I CA -1.164 60.107 61.300 -0.049 0.000 1.050 175 I CB 2.290 40.233 38.000 -0.095 0.000 1.239 175 I HN -0.238 nan 8.210 nan 0.000 0.439 176 A N 2.554 125.398 122.820 0.040 0.000 2.515 176 A HA 0.886 5.203 4.320 -0.006 0.000 0.298 176 A C -0.478 177.181 177.584 0.125 0.000 1.059 176 A CA -0.335 51.743 52.037 0.068 0.000 0.698 176 A CB 1.752 20.768 19.000 0.026 0.000 1.289 176 A HN 0.950 nan 8.150 nan 0.000 0.404 177 T N -1.272 113.333 114.554 0.085 0.000 2.907 177 T HA 0.566 4.912 4.350 -0.006 0.000 0.290 177 T C 0.876 175.462 174.700 -0.190 0.000 1.066 177 T CA -0.622 61.529 62.100 0.086 0.000 1.012 177 T CB 1.288 70.251 68.868 0.157 0.000 1.184 177 T HN 0.422 nan 8.240 nan 0.000 0.522 178 M N 0.081 119.437 119.600 -0.406 0.000 2.349 178 M HA 0.233 4.709 4.480 -0.006 0.000 0.266 178 M C 0.300 176.513 176.300 -0.144 0.000 1.076 178 M CA 0.867 55.919 55.300 -0.412 0.000 1.126 178 M CB -0.194 32.028 32.600 -0.631 0.000 1.392 178 M HN 0.447 nan 8.290 nan 0.000 0.440 179 L N 0.233 121.378 121.223 -0.131 0.000 2.439 179 L HA 0.170 4.507 4.340 -0.006 0.000 0.261 179 L C 0.062 176.939 176.870 0.011 0.000 1.153 179 L CA -0.380 54.384 54.840 -0.126 0.000 0.808 179 L CB 0.416 42.286 42.059 -0.314 0.000 1.126 179 L HN -0.015 nan 8.230 nan 0.000 0.460 180 D N 0.169 120.591 120.400 0.037 0.000 2.449 180 D HA 0.397 5.034 4.640 -0.006 0.000 0.250 180 D C -0.445 175.962 176.300 0.178 0.000 1.050 180 D CA -0.639 53.409 54.000 0.079 0.000 1.024 180 D CB 1.602 42.410 40.800 0.012 0.000 1.218 180 D HN 0.355 nan 8.370 nan 0.000 0.566 181 I N -1.096 119.504 120.570 0.050 0.000 2.813 181 I HA 0.199 4.366 4.170 -0.006 0.000 0.287 181 I C -1.539 174.606 176.117 0.047 0.000 1.196 181 I CA -1.111 60.186 61.300 -0.006 0.000 1.421 181 I CB 0.518 38.388 38.000 -0.218 0.000 1.365 181 I HN 0.167 nan 8.210 nan 0.000 0.591 182 P HA -0.157 nan 4.420 nan 0.000 0.220 182 P C 1.131 178.436 177.300 0.009 0.000 1.148 182 P CA 1.359 64.480 63.100 0.034 0.000 0.803 182 P CB 0.118 31.759 31.700 -0.098 0.000 0.782 183 Q N 0.133 119.915 119.800 -0.030 0.000 2.291 183 Q HA -0.070 4.266 4.340 -0.006 0.000 0.205 183 Q C 1.780 177.755 176.000 -0.040 0.000 0.970 183 Q CA 1.259 57.041 55.803 -0.035 0.000 0.876 183 Q CB -0.492 28.220 28.738 -0.044 0.000 0.935 183 Q HN 0.333 nan 8.270 nan 0.000 0.455 184 K N -0.107 120.271 120.400 -0.037 0.000 2.404 184 K HA 0.143 4.460 4.320 -0.006 0.000 0.194 184 K C -0.369 176.197 176.600 -0.057 0.000 1.023 184 K CA -0.127 56.127 56.287 -0.056 0.000 1.094 184 K CB 0.253 32.716 32.500 -0.062 0.000 0.841 184 K HN 0.168 nan 8.250 nan 0.000 0.523 185 L N 1.911 123.118 121.223 -0.027 0.000 2.499 185 L HA -0.005 4.331 4.340 -0.006 0.000 0.273 185 L C 1.490 178.267 176.870 -0.155 0.000 1.195 185 L CA -0.094 54.726 54.840 -0.034 0.000 0.882 185 L CB 0.409 42.496 42.059 0.046 0.000 1.133 185 L HN 0.137 nan 8.230 nan 0.000 0.483 186 E N 2.273 122.282 120.200 -0.318 0.000 2.204 186 E HA 0.000 4.347 4.350 -0.006 0.000 0.194 186 E C 0.753 177.055 176.600 -0.497 0.000 0.989 186 E CA 0.653 56.778 56.400 -0.458 0.000 0.824 186 E CB 0.399 29.711 29.700 -0.647 0.000 0.756 186 E HN 0.853 nan 8.360 nan 0.000 0.477 187 G N 0.575 109.054 108.800 -0.534 0.000 2.623 187 G HA2 0.394 4.351 3.960 -0.006 0.000 0.290 187 G HA3 0.394 4.351 3.960 -0.006 0.000 0.290 187 G C -3.084 171.842 174.900 0.044 0.000 1.437 187 G CA -1.154 43.811 45.100 -0.226 0.000 0.798 187 G HN -0.245 nan 8.290 nan 0.000 0.488 188 P HA 0.325 nan 4.420 nan 0.000 0.265 188 P C 0.950 178.362 177.300 0.187 0.000 1.193 188 P CA 1.765 64.935 63.100 0.117 0.000 0.765 188 P CB 1.080 32.824 31.700 0.073 0.000 0.823 189 G N 1.611 110.503 108.800 0.155 0.000 2.157 189 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.239 189 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.239 189 G C 0.480 175.416 174.900 0.061 0.000 0.982 189 G CA -0.273 44.886 45.100 0.097 0.000 0.650 189 G HN 0.480 nan 8.290 nan 0.000 0.527 190 Y N 0.606 120.904 120.300 -0.004 0.000 2.457 190 Y HA 0.488 5.034 4.550 -0.006 0.000 0.263 190 Y C 2.649 178.530 175.900 -0.032 0.000 1.164 190 Y CA 1.194 59.279 58.100 -0.025 0.000 1.274 190 Y CB 0.148 38.589 38.460 -0.031 0.000 1.097 190 Y HN 0.400 nan 8.280 nan 0.000 0.523 191 A N 0.070 122.944 122.820 0.092 0.000 1.908 191 A HA -0.185 4.131 4.320 -0.006 0.000 0.218 191 A C 1.998 179.518 177.584 -0.107 0.000 1.181 191 A CA 1.562 53.606 52.037 0.013 0.000 0.627 191 A CB -0.861 18.149 19.000 0.016 0.000 0.818 191 A HN 0.478 nan 8.150 nan 0.000 0.445 192 L N -1.073 120.078 121.223 -0.119 0.000 2.551 192 L HA -0.065 4.272 4.340 -0.006 0.000 0.228 192 L C 2.466 179.262 176.870 -0.124 0.000 1.153 192 L CA 0.492 55.244 54.840 -0.146 0.000 0.851 192 L CB -0.306 41.675 42.059 -0.130 0.000 0.959 192 L HN 0.372 nan 8.230 nan 0.000 0.451 193 R N -0.684 119.757 120.500 -0.097 0.000 2.210 193 R HA 0.005 4.341 4.340 -0.006 0.000 0.203 193 R C 0.801 177.082 176.300 -0.032 0.000 1.010 193 R CA 0.153 56.208 56.100 -0.076 0.000 1.008 193 R CB -0.167 30.078 30.300 -0.090 0.000 0.923 193 R HN 0.114 nan 8.270 nan 0.000 0.469 194 N N 1.494 120.180 118.700 -0.025 0.000 3.259 194 N HA 0.149 4.885 4.740 -0.006 0.000 0.308 194 N C -1.158 174.309 175.510 -0.072 0.000 1.334 194 N CA 0.109 53.141 53.050 -0.031 0.000 1.202 194 N CB -0.060 38.421 38.487 -0.010 0.000 1.485 194 N HN 0.117 nan 8.380 nan 0.000 0.549 195 I N 1.119 121.635 120.570 -0.089 0.000 2.411 195 I HA 0.231 4.398 4.170 -0.006 0.000 0.284 195 I C 0.338 176.370 176.117 -0.142 0.000 1.012 195 I CA -0.768 60.470 61.300 -0.105 0.000 1.119 195 I CB 1.562 39.493 38.000 -0.114 0.000 1.261 195 I HN 0.036 nan 8.210 nan 0.000 0.448 196 M N 4.961 124.394 119.600 -0.278 0.000 2.248 196 M HA -0.013 4.463 4.480 -0.006 0.000 0.343 196 M C 1.024 177.200 176.300 -0.207 0.000 1.243 196 M CA 0.427 55.520 55.300 -0.345 0.000 1.025 196 M CB 1.098 33.265 32.600 -0.722 0.000 1.759 196 M HN 0.515 nan 8.290 nan 0.000 0.452 197 V N 3.964 123.810 119.914 -0.114 0.000 2.332 197 V HA -0.318 3.799 4.120 -0.006 0.000 0.248 197 V C 1.835 177.916 176.094 -0.021 0.000 1.055 197 V CA 2.059 64.331 62.300 -0.047 0.000 1.038 197 V CB -0.864 30.957 31.823 -0.004 0.000 0.651 197 V HN 0.848 nan 8.190 nan 0.000 0.450 198 N N -0.706 117.973 118.700 -0.035 0.000 2.205 198 N HA -0.169 4.568 4.740 -0.006 0.000 0.186 198 N C 1.710 177.284 175.510 0.108 0.000 1.015 198 N CA 1.313 54.381 53.050 0.030 0.000 0.862 198 N CB -0.432 38.075 38.487 0.033 0.000 0.986 198 N HN 0.563 nan 8.380 nan 0.000 0.429 199 H N -0.033 119.000 119.070 -0.063 0.000 2.357 199 H HA 0.048 4.600 4.556 -0.005 0.000 0.301 199 H C 2.181 177.447 175.328 -0.103 0.000 1.082 199 H CA 0.649 56.628 56.048 -0.114 0.000 1.342 199 H CB -0.557 29.092 29.762 -0.189 0.000 1.389 199 H HN -0.035 nan 8.280 nan 0.000 0.511 200 V N 0.141 120.083 119.914 0.046 0.000 2.295 200 V HA -0.197 3.920 4.120 -0.006 0.000 0.246 200 V C 2.627 178.738 176.094 0.029 0.000 1.049 200 V CA 1.462 63.765 62.300 0.005 0.000 1.024 200 V CB -0.665 31.148 31.823 -0.016 0.000 0.648 200 V HN 0.210 nan 8.190 nan 0.000 0.447 201 V N 0.223 120.159 119.914 0.037 0.000 2.407 201 V HA -0.226 3.891 4.120 -0.006 0.000 0.248 201 V C 2.646 178.772 176.094 0.053 0.000 1.055 201 V CA 1.875 64.202 62.300 0.044 0.000 1.049 201 V CB -1.050 30.800 31.823 0.045 0.000 0.662 201 V HN 0.557 nan 8.190 nan 0.000 0.455 202 A N 0.096 122.952 122.820 0.060 0.000 1.873 202 A HA -0.057 4.259 4.320 -0.006 0.000 0.215 202 A C 2.417 180.042 177.584 0.070 0.000 1.186 202 A CA 1.871 53.944 52.037 0.060 0.000 0.616 202 A CB -0.758 18.275 19.000 0.056 0.000 0.823 202 A HN 0.551 nan 8.150 nan 0.000 0.442 203 A N -0.386 122.477 122.820 0.072 0.000 1.972 203 A HA -0.045 4.272 4.320 -0.006 0.000 0.219 203 A C 2.157 179.818 177.584 0.128 0.000 1.169 203 A CA 2.189 54.301 52.037 0.125 0.000 0.635 203 A CB -1.020 18.054 19.000 0.124 0.000 0.810 203 A HN 0.771 nan 8.150 nan 0.000 0.446 204 T N -3.203 111.408 114.554 0.094 0.000 3.122 204 T HA 0.440 4.787 4.350 -0.006 0.000 0.250 204 T C 0.534 175.276 174.700 0.071 0.000 1.067 204 T CA 0.251 62.404 62.100 0.088 0.000 0.966 204 T CB -0.544 68.368 68.868 0.073 0.000 1.002 204 T HN 0.606 nan 8.240 nan 0.000 0.542 205 L N 0.656 121.920 121.223 0.067 0.000 3.717 205 L HA -0.269 4.067 4.340 -0.006 0.000 0.414 205 L C 0.584 177.482 176.870 0.047 0.000 1.228 205 L CA 0.609 55.483 54.840 0.056 0.000 0.918 205 L CB -2.085 40.006 42.059 0.054 0.000 1.865 205 L HN 0.492 nan 8.230 nan 0.000 0.922 206 K N -1.789 118.638 120.400 0.046 0.000 3.209 206 K HA -0.220 4.097 4.320 -0.006 0.000 0.289 206 K C 0.502 177.123 176.600 0.036 0.000 1.191 206 K CA 1.157 57.467 56.287 0.039 0.000 0.851 206 K CB -1.106 31.414 32.500 0.035 0.000 1.242 206 K HN 0.568 nan 8.250 nan 0.000 0.480 207 N N 1.659 120.384 118.700 0.041 0.000 2.405 207 N HA 0.046 4.782 4.740 -0.006 0.000 0.260 207 N C 0.664 176.197 175.510 0.038 0.000 1.152 207 N CA 0.668 53.743 53.050 0.041 0.000 0.948 207 N CB 0.935 39.450 38.487 0.047 0.000 1.111 207 N HN 0.071 nan 8.380 nan 0.000 0.485 208 T N 4.257 118.830 114.554 0.032 0.000 2.635 208 T HA -0.141 4.205 4.350 -0.006 0.000 0.267 208 T C 1.924 176.641 174.700 0.028 0.000 1.040 208 T CA 1.173 63.288 62.100 0.025 0.000 1.156 208 T CB -0.017 68.859 68.868 0.013 0.000 0.863 208 T HN 0.479 nan 8.240 nan 0.000 0.430 209 L N 0.618 121.864 121.223 0.039 0.000 2.093 209 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 209 L C 3.018 179.912 176.870 0.041 0.000 1.085 209 L CA 0.912 55.779 54.840 0.046 0.000 0.755 209 L CB -0.418 41.687 42.059 0.076 0.000 0.904 209 L HN 0.196 nan 8.230 nan 0.000 0.435 210 Q N -0.357 119.470 119.800 0.046 0.000 2.119 210 Q HA -0.108 4.229 4.340 -0.006 0.000 0.201 210 Q C 2.413 178.439 176.000 0.044 0.000 0.972 210 Q CA 1.538 57.371 55.803 0.050 0.000 0.847 210 Q CB -0.322 28.453 28.738 0.061 0.000 0.903 210 Q HN 0.517 nan 8.270 nan 0.000 0.433 211 A N 1.285 124.128 122.820 0.037 0.000 1.877 211 A HA -0.067 4.249 4.320 -0.006 0.000 0.216 211 A C 2.361 179.953 177.584 0.013 0.000 1.186 211 A CA 1.886 53.939 52.037 0.027 0.000 0.620 211 A CB -0.711 18.305 19.000 0.027 0.000 0.822 211 A HN 0.353 nan 8.150 nan 0.000 0.443 212 A N -0.189 122.637 122.820 0.011 0.000 1.940 212 A HA 0.136 4.453 4.320 -0.006 0.000 0.219 212 A C 2.482 180.063 177.584 -0.006 0.000 1.176 212 A CA 2.187 54.223 52.037 -0.002 0.000 0.631 212 A CB -0.944 18.055 19.000 -0.002 0.000 0.814 212 A HN 1.021 nan 8.150 nan 0.000 0.446 213 A N -0.595 122.230 122.820 0.008 0.000 1.873 213 A HA 0.027 4.344 4.320 -0.006 0.000 0.215 213 A C 2.115 179.702 177.584 0.005 0.000 1.186 213 A CA 1.634 53.677 52.037 0.009 0.000 0.616 213 A CB -0.659 18.356 19.000 0.024 0.000 0.823 213 A HN 0.662 nan 8.150 nan 0.000 0.442 214 L N 0.118 121.349 121.223 0.014 0.000 2.046 214 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 214 L C 2.488 179.342 176.870 -0.028 0.000 1.077 214 L CA 2.556 57.399 54.840 0.004 0.000 0.747 214 L CB -0.724 41.344 42.059 0.015 0.000 0.896 214 L HN 0.296 nan 8.230 nan 0.000 0.432 215 S N -1.080 114.602 115.700 -0.031 0.000 2.368 215 S HA -0.188 4.278 4.470 -0.006 0.000 0.225 215 S C 1.881 176.444 174.600 -0.063 0.000 1.030 215 S CA 1.659 59.829 58.200 -0.050 0.000 0.999 215 S CB -0.655 62.517 63.200 -0.046 0.000 0.844 215 S HN 0.802 nan 8.310 nan 0.000 0.459 216 T N 0.921 115.441 114.554 -0.056 0.000 2.777 216 T HA 0.058 4.405 4.350 -0.006 0.000 0.266 216 T C 1.754 176.418 174.700 -0.060 0.000 1.040 216 T CA 0.889 62.944 62.100 -0.073 0.000 1.141 216 T CB -0.668 68.161 68.868 -0.064 0.000 0.868 216 T HN 0.317 nan 8.240 nan 0.000 0.444 217 I N 1.014 121.561 120.570 -0.039 0.000 2.208 217 I HA -0.111 4.056 4.170 -0.006 0.000 0.245 217 I C 2.577 178.668 176.117 -0.044 0.000 1.097 217 I CA 1.302 62.585 61.300 -0.029 0.000 1.363 217 I CB -0.380 37.611 38.000 -0.015 0.000 1.051 217 I HN 0.223 nan 8.210 nan 0.000 0.413 218 L N -0.178 121.007 121.223 -0.063 0.000 2.027 218 L HA -0.167 4.170 4.340 -0.006 0.000 0.206 218 L C 2.677 179.494 176.870 -0.088 0.000 1.074 218 L CA 1.156 55.946 54.840 -0.083 0.000 0.745 218 L CB -0.632 41.366 42.059 -0.102 0.000 0.898 218 L HN 0.213 nan 8.230 nan 0.000 0.433 219 E N -0.003 120.140 120.200 -0.095 0.000 2.051 219 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 219 E C 2.266 178.802 176.600 -0.106 0.000 0.991 219 E CA 1.117 57.445 56.400 -0.119 0.000 0.799 219 E CB -0.118 29.502 29.700 -0.134 0.000 0.748 219 E HN 0.460 nan 8.360 nan 0.000 0.449 220 Q N -0.169 119.592 119.800 -0.065 0.000 2.172 220 Q HA -0.025 4.311 4.340 -0.006 0.000 0.200 220 Q C 2.154 178.247 176.000 0.155 0.000 0.964 220 Q CA 0.934 56.745 55.803 0.015 0.000 0.855 220 Q CB -0.417 28.355 28.738 0.056 0.000 0.918 220 Q HN 0.242 nan 8.270 nan 0.000 0.444 221 T N 1.363 115.969 114.554 0.087 0.000 2.821 221 T HA -0.083 4.264 4.350 -0.006 0.000 0.267 221 T C 1.862 176.610 174.700 0.079 0.000 1.046 221 T CA 1.265 63.424 62.100 0.097 0.000 1.139 221 T CB -0.145 68.716 68.868 -0.013 0.000 0.871 221 T HN 0.390 nan 8.240 nan 0.000 0.454 222 A N 1.817 124.620 122.820 -0.029 0.000 1.933 222 A HA -0.071 4.246 4.320 -0.006 0.000 0.218 222 A C 2.231 179.732 177.584 -0.139 0.000 1.175 222 A CA 1.270 53.245 52.037 -0.103 0.000 0.628 222 A CB -0.540 18.345 19.000 -0.191 0.000 0.814 222 A HN 0.303 nan 8.150 nan 0.000 0.444 223 M N -1.510 117.990 119.600 -0.166 0.000 2.279 223 M HA -0.038 4.439 4.480 -0.006 0.000 0.264 223 M C 1.759 177.827 176.300 -0.388 0.000 1.062 223 M CA 1.065 56.155 55.300 -0.349 0.000 1.099 223 M CB -1.441 30.829 32.600 -0.549 0.000 1.394 223 M HN 0.473 nan 8.290 nan 0.000 0.426 224 F N 0.505 120.351 119.950 -0.172 0.000 2.187 224 F HA -0.120 4.404 4.527 -0.005 0.000 0.295 224 F C 2.553 178.309 175.800 -0.072 0.000 1.091 224 F CA 1.372 59.312 58.000 -0.099 0.000 1.308 224 F CB -0.511 38.456 39.000 -0.055 0.000 1.030 224 F HN 0.249 nan 8.300 nan 0.000 0.487 225 E N 0.119 120.376 120.200 0.095 0.000 2.150 225 E HA -0.203 4.144 4.350 -0.006 0.000 0.193 225 E C 2.011 178.611 176.600 0.000 0.000 0.985 225 E CA 1.008 57.435 56.400 0.046 0.000 0.814 225 E CB -0.119 29.598 29.700 0.027 0.000 0.752 225 E HN 0.371 nan 8.360 nan 0.000 0.466 226 M N -1.135 118.426 119.600 -0.066 0.000 2.562 226 M HA 0.089 4.566 4.480 -0.006 0.000 0.257 226 M C 1.403 177.660 176.300 -0.072 0.000 1.099 226 M CA 0.922 56.175 55.300 -0.078 0.000 1.099 226 M CB 0.680 33.178 32.600 -0.171 0.000 1.427 226 M HN 0.360 nan 8.290 nan 0.000 0.489 227 G N 0.142 108.892 108.800 -0.085 0.000 2.179 227 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.260 227 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.260 227 G C 0.468 175.284 174.900 -0.139 0.000 0.977 227 G CA 0.507 45.564 45.100 -0.072 0.000 0.641 227 G HN 0.387 nan 8.290 nan 0.000 0.533 228 D N 0.509 120.761 120.400 -0.247 0.000 2.178 228 D HA 0.203 4.840 4.640 -0.006 0.000 0.202 228 D C 2.243 178.322 176.300 -0.368 0.000 0.974 228 D CA 1.442 55.247 54.000 -0.325 0.000 0.841 228 D CB -0.257 40.325 40.800 -0.363 0.000 0.953 228 D HN 0.809 nan 8.370 nan 0.000 0.478 229 A N 0.636 123.095 122.820 -0.601 0.000 2.929 229 A HA 0.385 4.702 4.320 -0.006 0.000 0.279 229 A C -0.080 177.322 177.584 -0.304 0.000 1.418 229 A CA -0.238 51.398 52.037 -0.667 0.000 1.035 229 A CB -0.040 17.975 19.000 -1.642 0.000 1.047 229 A HN -0.051 nan 8.150 nan 0.000 0.609 230 V N -0.555 119.353 119.914 -0.009 0.000 2.604 230 V HA 0.725 4.841 4.120 -0.006 0.000 0.305 230 V C 1.136 177.362 176.094 0.220 0.000 1.043 230 V CA 0.334 62.700 62.300 0.110 0.000 0.888 230 V CB 0.880 32.754 31.823 0.085 0.000 0.995 230 V HN 1.175 nan 8.190 nan 0.000 0.429 231 G N 4.348 113.258 108.800 0.184 0.000 2.574 231 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.301 231 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.301 231 G C 1.187 176.138 174.900 0.085 0.000 1.166 231 G CA 0.531 45.714 45.100 0.139 0.000 0.971 231 G HN 1.636 nan 8.290 nan 0.000 0.542 232 A N -0.736 122.010 122.820 -0.124 0.000 2.070 232 A HA 0.371 4.688 4.320 -0.006 0.000 0.220 232 A C 1.969 179.269 177.584 -0.473 0.000 1.159 232 A CA 2.399 54.176 52.037 -0.434 0.000 0.656 232 A CB -0.428 18.073 19.000 -0.832 0.000 0.800 232 A HN 0.930 nan 8.150 nan 0.000 0.453 233 F N -1.152 118.863 119.950 0.108 0.000 2.678 233 F HA 0.237 4.760 4.527 -0.006 0.000 0.305 233 F C 1.757 177.662 175.800 0.175 0.000 1.090 233 F CA 0.180 58.265 58.000 0.142 0.000 1.272 233 F CB -0.050 39.066 39.000 0.194 0.000 1.060 233 F HN 0.292 nan 8.300 nan 0.000 0.576 234 E N 1.601 121.962 120.200 0.268 0.000 2.058 234 E HA -0.257 4.090 4.350 -0.006 0.000 0.194 234 E C 2.444 179.118 176.600 0.124 0.000 0.997 234 E CA 1.429 57.968 56.400 0.231 0.000 0.801 234 E CB 0.004 29.934 29.700 0.385 0.000 0.746 234 E HN 0.354 nan 8.360 nan 0.000 0.450 235 R N 0.162 120.538 120.500 -0.206 0.000 2.081 235 R HA -0.158 4.179 4.340 -0.006 0.000 0.235 235 R C 2.558 178.768 176.300 -0.150 0.000 1.131 235 R CA 1.698 57.458 56.100 -0.567 0.000 0.960 235 R CB -0.287 29.433 30.300 -0.967 0.000 0.856 235 R HN 0.310 nan 8.270 nan 0.000 0.436 236 M N 0.141 119.725 119.600 -0.028 0.000 2.108 236 M HA -0.202 4.275 4.480 -0.006 0.000 0.261 236 M C 1.422 177.770 176.300 0.080 0.000 1.066 236 M CA 1.889 57.206 55.300 0.028 0.000 1.107 236 M CB -0.686 31.943 32.600 0.049 0.000 1.356 236 M HN 0.333 nan 8.290 nan 0.000 0.406 237 H N 0.303 119.470 119.070 0.162 0.000 2.389 237 H HA -0.014 4.539 4.556 -0.005 0.000 0.299 237 H C 2.303 177.703 175.328 0.121 0.000 1.081 237 H CA 1.638 57.757 56.048 0.118 0.000 1.345 237 H CB -0.247 29.499 29.762 -0.028 0.000 1.393 237 H HN 0.425 nan 8.280 nan 0.000 0.520 238 L N 0.336 121.716 121.223 0.261 0.000 2.056 238 L HA -0.167 4.169 4.340 -0.006 0.000 0.207 238 L C 2.634 179.610 176.870 0.176 0.000 1.078 238 L CA 0.735 55.716 54.840 0.234 0.000 0.749 238 L CB -0.395 41.806 42.059 0.236 0.000 0.901 238 L HN 0.168 nan 8.230 nan 0.000 0.433 239 L N -0.597 120.725 121.223 0.165 0.000 2.083 239 L HA -0.130 4.207 4.340 -0.006 0.000 0.209 239 L C 2.617 179.661 176.870 0.291 0.000 1.083 239 L CA 1.237 56.224 54.840 0.245 0.000 0.752 239 L CB -0.978 41.190 42.059 0.182 0.000 0.899 239 L HN 0.318 nan 8.230 nan 0.000 0.433 240 G N 0.101 109.048 108.800 0.245 0.000 2.404 240 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.215 240 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.215 240 G C 1.538 176.490 174.900 0.086 0.000 1.174 240 G CA 0.642 45.903 45.100 0.268 0.000 0.780 240 G HN 0.212 nan 8.290 nan 0.000 0.537 241 L N 1.608 122.854 121.223 0.038 0.000 2.013 241 L HA 0.009 4.346 4.340 -0.006 0.000 0.212 241 L C 3.010 179.893 176.870 0.022 0.000 1.073 241 L CA 2.417 57.267 54.840 0.016 0.000 0.753 241 L CB -0.908 41.186 42.059 0.058 0.000 0.890 241 L HN 0.248 nan 8.230 nan 0.000 0.432 242 A N -1.620 121.225 122.820 0.043 0.000 1.858 242 A HA -0.224 4.093 4.320 -0.006 0.000 0.216 242 A C 2.145 179.635 177.584 -0.157 0.000 1.190 242 A CA 2.025 54.023 52.037 -0.066 0.000 0.617 242 A CB -1.090 17.855 19.000 -0.092 0.000 0.827 242 A HN 0.563 nan 8.150 nan 0.000 0.443 243 Y N -0.993 119.314 120.300 0.012 0.000 2.365 243 Y HA -0.017 4.530 4.550 -0.005 0.000 0.293 243 Y C 2.657 178.531 175.900 -0.043 0.000 1.119 243 Y CA 1.517 59.599 58.100 -0.029 0.000 1.203 243 Y CB -0.034 38.398 38.460 -0.046 0.000 1.026 243 Y HN 0.447 nan 8.280 nan 0.000 0.549 244 Q N -0.830 119.038 119.800 0.112 0.000 2.204 244 Q HA 0.005 4.341 4.340 -0.006 0.000 0.198 244 Q C 2.091 178.092 176.000 0.002 0.000 0.946 244 Q CA 1.205 57.034 55.803 0.044 0.000 0.859 244 Q CB -0.075 28.697 28.738 0.057 0.000 0.946 244 Q HN 0.477 nan 8.270 nan 0.000 0.474 245 G N -0.501 108.294 108.800 -0.008 0.000 2.709 245 G HA2 0.031 3.987 3.960 -0.006 0.000 0.208 245 G HA3 0.031 3.987 3.960 -0.006 0.000 0.208 245 G C 1.104 175.996 174.900 -0.013 0.000 1.129 245 G CA -0.120 44.969 45.100 -0.018 0.000 0.793 245 G HN 0.171 nan 8.290 nan 0.000 0.524 246 M N 0.664 120.248 119.600 -0.026 0.000 2.356 246 M HA 0.271 4.748 4.480 -0.006 0.000 0.262 246 M C 0.763 177.041 176.300 -0.036 0.000 1.097 246 M CA -0.358 54.924 55.300 -0.029 0.000 0.991 246 M CB -0.488 32.087 32.600 -0.041 0.000 1.450 246 M HN 0.275 nan 8.290 nan 0.000 0.495 247 N N 1.920 120.595 118.700 -0.042 0.000 2.727 247 N HA -0.152 4.585 4.740 -0.006 0.000 0.249 247 N C -0.327 175.121 175.510 -0.103 0.000 1.048 247 N CA 0.733 53.756 53.050 -0.046 0.000 0.714 247 N CB -0.726 37.769 38.487 0.013 0.000 0.959 247 N HN 0.475 nan 8.380 nan 0.000 0.544 248 A N 0.568 123.248 122.820 -0.233 0.000 2.540 248 A HA 0.299 4.616 4.320 -0.006 0.000 0.239 248 A C 1.070 178.480 177.584 -0.291 0.000 1.061 248 A CA 0.773 52.593 52.037 -0.360 0.000 0.758 248 A CB 0.117 18.600 19.000 -0.862 0.000 0.991 248 A HN 0.571 nan 8.150 nan 0.000 0.502 249 D N 0.146 120.505 120.400 -0.068 0.000 3.077 249 D HA -0.218 4.419 4.640 -0.006 0.000 0.217 249 D C 0.521 176.608 176.300 -0.355 0.000 1.162 249 D CA 1.901 55.893 54.000 -0.014 0.000 0.943 249 D CB -1.397 39.464 40.800 0.101 0.000 1.122 249 D HN 0.904 nan 8.370 nan 0.000 0.413 250 N N -1.717 116.599 118.700 -0.639 0.000 2.708 250 N HA -0.247 4.490 4.740 -0.006 0.000 0.251 250 N C 0.867 176.223 175.510 -0.257 0.000 1.123 250 N CA 0.986 53.606 53.050 -0.718 0.000 0.739 250 N CB -1.023 36.679 38.487 -1.308 0.000 1.113 250 N HN 0.390 nan 8.380 nan 0.000 0.561 251 L N -0.437 120.693 121.223 -0.156 0.000 2.005 251 L HA 0.039 4.375 4.340 -0.006 0.000 0.207 251 L C 2.001 178.838 176.870 -0.056 0.000 1.072 251 L CA 1.732 56.513 54.840 -0.097 0.000 0.744 251 L CB -0.803 41.190 42.059 -0.111 0.000 0.895 251 L HN 0.154 nan 8.230 nan 0.000 0.433 252 V N -0.547 119.347 119.914 -0.033 0.000 2.287 252 V HA -0.334 3.783 4.120 -0.006 0.000 0.248 252 V C 2.361 178.456 176.094 0.001 0.000 1.053 252 V CA 2.236 64.522 62.300 -0.022 0.000 1.027 252 V CB -0.828 30.989 31.823 -0.010 0.000 0.646 252 V HN 0.497 nan 8.190 nan 0.000 0.447 253 F N 1.228 121.112 119.950 -0.110 0.000 2.095 253 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 253 F C 2.257 178.005 175.800 -0.086 0.000 1.104 253 F CA 2.219 60.161 58.000 -0.096 0.000 1.232 253 F CB -0.282 38.644 39.000 -0.122 0.000 0.987 253 F HN 0.218 nan 8.300 nan 0.000 0.475 254 D N 0.173 120.654 120.400 0.135 0.000 2.144 254 D HA -0.125 4.511 4.640 -0.006 0.000 0.200 254 D C 2.437 178.727 176.300 -0.017 0.000 0.978 254 D CA 1.153 55.193 54.000 0.066 0.000 0.833 254 D CB -0.417 40.404 40.800 0.036 0.000 0.961 254 D HN 0.316 nan 8.370 nan 0.000 0.470 255 L N 0.177 121.381 121.223 -0.032 0.000 2.083 255 L HA -0.134 4.203 4.340 -0.006 0.000 0.209 255 L C 2.472 179.303 176.870 -0.064 0.000 1.083 255 L CA 0.549 55.368 54.840 -0.035 0.000 0.752 255 L CB -0.243 41.799 42.059 -0.029 0.000 0.899 255 L HN -0.057 nan 8.230 nan 0.000 0.433 256 V N -0.045 119.798 119.914 -0.118 0.000 2.358 256 V HA -0.295 3.822 4.120 -0.006 0.000 0.246 256 V C 2.539 178.527 176.094 -0.176 0.000 1.047 256 V CA 1.827 64.031 62.300 -0.160 0.000 1.035 256 V CB -0.494 31.187 31.823 -0.238 0.000 0.658 256 V HN 0.430 nan 8.190 nan 0.000 0.452 257 K N 0.473 120.740 120.400 -0.222 0.000 2.063 257 K HA -0.182 4.135 4.320 -0.006 0.000 0.208 257 K C 2.089 178.645 176.600 -0.074 0.000 1.048 257 K CA 1.676 57.864 56.287 -0.165 0.000 0.928 257 K CB -0.325 32.107 32.500 -0.113 0.000 0.713 257 K HN 0.434 nan 8.250 nan 0.000 0.442 258 A N 0.740 123.531 122.820 -0.048 0.000 2.066 258 A HA -0.055 4.262 4.320 -0.006 0.000 0.218 258 A C 1.285 178.857 177.584 -0.020 0.000 1.157 258 A CA 1.217 53.241 52.037 -0.021 0.000 0.670 258 A CB -0.106 18.890 19.000 -0.006 0.000 0.804 258 A HN 0.404 nan 8.150 nan 0.000 0.453 259 N N -1.170 117.510 118.700 -0.032 0.000 2.170 259 N HA 0.053 4.790 4.740 -0.006 0.000 0.222 259 N C 1.451 176.943 175.510 -0.030 0.000 1.218 259 N CA 0.718 53.755 53.050 -0.021 0.000 0.889 259 N CB 0.617 39.098 38.487 -0.009 0.000 1.083 259 N HN 0.400 nan 8.380 nan 0.000 0.520 260 G N 1.509 110.280 108.800 -0.049 0.000 2.403 260 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.216 260 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.216 260 G C 1.762 176.641 174.900 -0.034 0.000 1.154 260 G CA 0.660 45.727 45.100 -0.054 0.000 0.784 260 G HN 0.087 nan 8.290 nan 0.000 0.538 261 K N 0.378 120.762 120.400 -0.026 0.000 2.076 261 K HA 0.072 4.388 4.320 -0.006 0.000 0.204 261 K C 1.532 178.126 176.600 -0.010 0.000 1.051 261 K CA 0.977 57.254 56.287 -0.017 0.000 0.949 261 K CB 0.103 32.595 32.500 -0.013 0.000 0.726 261 K HN 0.415 nan 8.250 nan 0.000 0.443 262 E N -0.564 119.632 120.200 -0.008 0.000 2.712 262 E HA 0.146 4.493 4.350 -0.006 0.000 0.221 262 E C 0.385 176.985 176.600 -0.000 0.000 0.943 262 E CA -0.274 56.124 56.400 -0.003 0.000 1.259 262 E CB 1.133 30.832 29.700 -0.001 0.000 1.167 262 E HN 0.132 nan 8.360 nan 0.000 0.569 263 G N 1.204 110.003 108.800 -0.002 0.000 2.599 263 G HA2 0.401 4.357 3.960 -0.006 0.000 0.264 263 G HA3 0.401 4.357 3.960 -0.006 0.000 0.264 263 G C 0.201 175.107 174.900 0.011 0.000 1.200 263 G CA 0.134 45.237 45.100 0.005 0.000 0.896 263 G HN 0.061 nan 8.290 nan 0.000 0.536 264 T N -3.415 111.152 114.554 0.021 0.000 2.831 264 T HA 0.382 4.729 4.350 -0.006 0.000 0.287 264 T C 1.196 175.928 174.700 0.053 0.000 1.070 264 T CA -0.224 61.894 62.100 0.030 0.000 1.010 264 T CB 1.255 70.138 68.868 0.026 0.000 1.264 264 T HN 0.214 nan 8.240 nan 0.000 0.532 265 V N 1.109 121.067 119.914 0.073 0.000 2.392 265 V HA -0.020 4.096 4.120 -0.006 0.000 0.249 265 V C 2.874 179.039 176.094 0.118 0.000 1.059 265 V CA 2.587 64.963 62.300 0.125 0.000 1.051 265 V CB -1.453 30.462 31.823 0.154 0.000 0.658 265 V HN 1.095 nan 8.190 nan 0.000 0.455 266 G N 0.129 108.973 108.800 0.073 0.000 2.418 266 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.217 266 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.217 266 G C 1.846 176.773 174.900 0.044 0.000 1.158 266 G CA 1.321 46.451 45.100 0.049 0.000 0.771 266 G HN 0.657 nan 8.290 nan 0.000 0.545 267 S N 0.029 115.755 115.700 0.043 0.000 2.428 267 S HA -0.004 4.462 4.470 -0.006 0.000 0.230 267 S C 2.239 176.867 174.600 0.046 0.000 1.014 267 S CA 1.119 59.340 58.200 0.035 0.000 0.957 267 S CB -0.155 63.061 63.200 0.025 0.000 0.784 267 S HN 0.087 nan 8.310 nan 0.000 0.499 268 V N 2.125 122.080 119.914 0.068 0.000 2.358 268 V HA -0.083 4.034 4.120 -0.006 0.000 0.246 268 V C 2.439 178.606 176.094 0.122 0.000 1.047 268 V CA 1.675 64.030 62.300 0.092 0.000 1.035 268 V CB -0.714 31.181 31.823 0.119 0.000 0.658 268 V HN 0.479 nan 8.190 nan 0.000 0.452 269 I N 0.507 121.145 120.570 0.114 0.000 2.163 269 I HA -0.288 3.879 4.170 -0.006 0.000 0.243 269 I C 2.685 178.817 176.117 0.025 0.000 1.085 269 I CA 1.657 62.977 61.300 0.033 0.000 1.347 269 I CB -0.586 37.362 38.000 -0.086 0.000 1.044 269 I HN 0.303 nan 8.210 nan 0.000 0.408 270 A N 0.342 123.176 122.820 0.023 0.000 1.908 270 A HA -0.259 4.057 4.320 -0.006 0.000 0.218 270 A C 1.947 179.545 177.584 0.022 0.000 1.181 270 A CA 2.229 54.274 52.037 0.014 0.000 0.627 270 A CB -0.618 18.392 19.000 0.016 0.000 0.818 270 A HN 0.355 nan 8.150 nan 0.000 0.445 271 D N -0.418 120.004 120.400 0.036 0.000 2.117 271 D HA -0.109 4.528 4.640 -0.006 0.000 0.198 271 D C 1.890 178.224 176.300 0.057 0.000 0.982 271 D CA 0.661 54.684 54.000 0.040 0.000 0.828 271 D CB -0.287 40.534 40.800 0.036 0.000 0.967 271 D HN 0.295 nan 8.370 nan 0.000 0.464 272 L N 0.811 122.080 121.223 0.077 0.000 2.027 272 L HA -0.117 4.219 4.340 -0.006 0.000 0.206 272 L C 2.129 179.084 176.870 0.142 0.000 1.074 272 L CA 1.205 56.112 54.840 0.112 0.000 0.745 272 L CB -0.598 41.544 42.059 0.138 0.000 0.898 272 L HN -0.067 nan 8.230 nan 0.000 0.433 273 V N 0.382 120.351 119.914 0.092 0.000 2.343 273 V HA -0.279 3.838 4.120 -0.006 0.000 0.247 273 V C 2.529 178.606 176.094 -0.027 0.000 1.051 273 V CA 1.774 64.088 62.300 0.023 0.000 1.036 273 V CB -0.516 31.245 31.823 -0.103 0.000 0.654 273 V HN 0.466 nan 8.190 nan 0.000 0.451 274 E N -0.086 120.114 120.200 0.000 0.000 2.058 274 E HA -0.288 4.059 4.350 -0.006 0.000 0.194 274 E C 2.411 179.040 176.600 0.049 0.000 0.997 274 E CA 1.525 57.932 56.400 0.012 0.000 0.801 274 E CB -0.180 29.534 29.700 0.023 0.000 0.746 274 E HN 0.362 nan 8.360 nan 0.000 0.450 275 R N 0.994 121.549 120.500 0.092 0.000 2.092 275 R HA -0.070 4.266 4.340 -0.006 0.000 0.231 275 R C 1.938 178.365 176.300 0.212 0.000 1.119 275 R CA 1.568 57.756 56.100 0.147 0.000 0.970 275 R CB -0.536 29.855 30.300 0.152 0.000 0.864 275 R HN 0.135 nan 8.270 nan 0.000 0.440 276 A N 0.309 123.259 122.820 0.217 0.000 1.930 276 A HA -0.056 4.260 4.320 -0.006 0.000 0.217 276 A C 2.216 179.789 177.584 -0.019 0.000 1.175 276 A CA 1.330 53.431 52.037 0.107 0.000 0.627 276 A CB -0.503 18.633 19.000 0.227 0.000 0.815 276 A HN 0.364 nan 8.150 nan 0.000 0.443 277 L N -0.897 120.318 121.223 -0.013 0.000 2.072 277 L HA -0.156 4.181 4.340 -0.006 0.000 0.205 277 L C 2.670 179.548 176.870 0.013 0.000 1.079 277 L CA 1.624 56.455 54.840 -0.017 0.000 0.752 277 L CB -0.389 41.663 42.059 -0.012 0.000 0.906 277 L HN 0.584 nan 8.230 nan 0.000 0.436 278 E N 0.211 120.433 120.200 0.036 0.000 2.118 278 E HA -0.266 4.081 4.350 -0.006 0.000 0.195 278 E C 0.868 177.497 176.600 0.048 0.000 0.992 278 E CA 1.621 58.049 56.400 0.047 0.000 0.804 278 E CB 0.117 29.855 29.700 0.064 0.000 0.741 278 E HN 0.439 nan 8.360 nan 0.000 0.458 279 D N -1.249 119.182 120.400 0.053 0.000 2.339 279 D HA 0.113 4.750 4.640 -0.006 0.000 0.217 279 D C 0.873 177.160 176.300 -0.021 0.000 1.050 279 D CA 0.833 54.860 54.000 0.046 0.000 0.856 279 D CB 0.619 41.489 40.800 0.117 0.000 0.922 279 D HN 0.384 nan 8.370 nan 0.000 0.518 280 G N 0.462 109.240 108.800 -0.035 0.000 2.143 280 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.248 280 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.248 280 G C 1.251 176.095 174.900 -0.093 0.000 0.991 280 G CA 0.526 45.598 45.100 -0.046 0.000 0.689 280 G HN 0.323 nan 8.290 nan 0.000 0.522 281 V N 0.456 120.268 119.914 -0.169 0.000 2.453 281 V HA 0.174 4.290 4.120 -0.006 0.000 0.247 281 V C 1.680 177.686 176.094 -0.147 0.000 1.048 281 V CA 2.070 64.235 62.300 -0.225 0.000 1.049 281 V CB -0.390 31.136 31.823 -0.496 0.000 0.672 281 V HN 0.792 nan 8.190 nan 0.000 0.457 282 I N -1.098 119.385 120.570 -0.145 0.000 2.957 282 I HA 0.721 4.887 4.170 -0.006 0.000 0.310 282 I C -0.812 175.280 176.117 -0.042 0.000 1.063 282 I CA -1.010 60.197 61.300 -0.155 0.000 1.033 282 I CB 2.353 40.154 38.000 -0.332 0.000 1.230 282 I HN 0.138 nan 8.210 nan 0.000 0.447 283 K N 2.201 122.611 120.400 0.016 0.000 2.551 283 K HA 0.562 4.879 4.320 -0.006 0.000 0.269 283 K C -1.621 174.979 176.600 -0.000 0.000 0.949 283 K CA -0.968 55.345 56.287 0.043 0.000 0.849 283 K CB 2.111 34.599 32.500 -0.020 0.000 1.411 283 K HN 0.433 nan 8.250 nan 0.000 0.432 284 V N 2.356 122.191 119.914 -0.132 0.000 2.540 284 V HA -0.052 4.065 4.120 -0.006 0.000 0.297 284 V C 1.335 177.293 176.094 -0.228 0.000 1.024 284 V CA 0.460 62.525 62.300 -0.392 0.000 1.105 284 V CB 0.647 32.233 31.823 -0.395 0.000 0.938 284 V HN 1.029 nan 8.190 nan 0.000 0.482 285 E N 4.047 124.110 120.200 -0.229 0.000 2.201 285 E HA 0.140 4.487 4.350 -0.006 0.000 0.193 285 E C 0.731 177.259 176.600 -0.120 0.000 0.957 285 E CA 0.253 56.571 56.400 -0.137 0.000 0.858 285 E CB 0.510 30.145 29.700 -0.109 0.000 0.816 285 E HN 0.660 nan 8.360 nan 0.000 0.475 286 K N 0.394 120.706 120.400 -0.146 0.000 2.557 286 K HA 0.178 4.494 4.320 -0.006 0.000 0.261 286 K C -1.760 174.775 176.600 -0.109 0.000 0.932 286 K CA -0.522 55.706 56.287 -0.097 0.000 0.829 286 K CB 1.831 34.297 32.500 -0.057 0.000 1.358 286 K HN -0.115 nan 8.250 nan 0.000 0.430 287 E N 4.529 124.686 120.200 -0.072 0.000 2.113 287 E HA 0.282 4.629 4.350 -0.006 0.000 0.273 287 E C -0.300 176.300 176.600 0.001 0.000 0.924 287 E CA -0.544 55.824 56.400 -0.053 0.000 0.764 287 E CB 1.614 31.279 29.700 -0.059 0.000 1.104 287 E HN 0.380 nan 8.360 nan 0.000 0.406 288 L N 0.952 122.211 121.223 0.059 0.000 2.657 288 L HA 0.315 4.651 4.340 -0.006 0.000 0.240 288 L C 0.683 177.596 176.870 0.072 0.000 1.151 288 L CA -0.761 54.124 54.840 0.075 0.000 0.831 288 L CB 0.590 42.720 42.059 0.118 0.000 1.539 288 L HN 0.389 nan 8.230 nan 0.000 0.511 289 T N 0.832 115.420 114.554 0.057 0.000 2.754 289 T HA 0.021 4.368 4.350 -0.006 0.000 0.282 289 T C -0.340 174.409 174.700 0.082 0.000 0.923 289 T CA 0.032 62.160 62.100 0.047 0.000 1.164 289 T CB -0.343 68.538 68.868 0.023 0.000 0.873 289 T HN 0.583 nan 8.240 nan 0.000 0.537 290 D N 1.412 121.854 120.400 0.069 0.000 2.911 290 D HA -0.202 4.434 4.640 -0.006 0.000 0.227 290 D C -0.531 175.857 176.300 0.147 0.000 1.164 290 D CA 1.193 55.239 54.000 0.077 0.000 0.782 290 D CB -1.462 39.377 40.800 0.065 0.000 1.094 290 D HN 0.756 nan 8.370 nan 0.000 0.425 291 Y N -0.242 120.051 120.300 -0.013 0.000 2.358 291 Y HA 0.343 4.890 4.550 -0.005 0.000 0.324 291 Y C -0.863 175.007 175.900 -0.050 0.000 1.123 291 Y CA -0.939 57.157 58.100 -0.007 0.000 1.067 291 Y CB 1.229 39.695 38.460 0.010 0.000 1.230 291 Y HN -0.287 nan 8.280 nan 0.000 0.429 292 K N 5.451 125.567 120.400 -0.472 0.000 2.234 292 K HA 0.540 4.856 4.320 -0.006 0.000 0.277 292 K C -1.126 175.103 176.600 -0.619 0.000 1.038 292 K CA -0.836 55.156 56.287 -0.492 0.000 0.888 292 K CB 1.703 33.855 32.500 -0.580 0.000 1.091 292 K HN 0.387 nan 8.250 nan 0.000 0.467 293 V N 4.710 124.422 119.914 -0.336 0.000 2.432 293 V HA 0.152 4.268 4.120 -0.006 0.000 0.271 293 V C -0.509 175.376 176.094 -0.349 0.000 1.046 293 V CA -0.590 61.607 62.300 -0.171 0.000 0.945 293 V CB -0.280 31.539 31.823 -0.006 0.000 0.992 293 V HN 0.538 nan 8.190 nan 0.000 0.471 294 Y N 2.732 122.926 120.300 -0.176 0.000 2.352 294 Y HA 0.720 5.267 4.550 -0.005 0.000 0.326 294 Y C 0.865 176.623 175.900 -0.237 0.000 1.166 294 Y CA 0.059 58.023 58.100 -0.228 0.000 1.182 294 Y CB 1.859 40.129 38.460 -0.318 0.000 1.216 294 Y HN 0.743 nan 8.280 nan 0.000 0.474 295 G N -0.134 108.620 108.800 -0.077 0.000 2.730 295 G HA2 0.582 4.539 3.960 -0.006 0.000 0.289 295 G HA3 0.582 4.539 3.960 -0.006 0.000 0.289 295 G C -1.420 173.392 174.900 -0.147 0.000 1.341 295 G CA -0.812 44.215 45.100 -0.120 0.000 0.932 295 G HN 0.533 nan 8.290 nan 0.000 0.481 296 T N -1.375 113.102 114.554 -0.128 0.000 2.932 296 T HA 0.372 4.719 4.350 -0.006 0.000 0.318 296 T C -0.583 174.088 174.700 -0.049 0.000 1.265 296 T CA -0.548 61.490 62.100 -0.104 0.000 1.036 296 T CB 1.802 70.590 68.868 -0.134 0.000 1.209 296 T HN 0.369 nan 8.240 nan 0.000 0.484 297 D N 1.751 122.130 120.400 -0.035 0.000 2.349 297 D HA 0.075 4.712 4.640 -0.006 0.000 0.215 297 D C -0.216 176.085 176.300 0.001 0.000 1.016 297 D CA 0.235 54.226 54.000 -0.016 0.000 0.870 297 D CB 0.558 41.349 40.800 -0.016 0.000 0.917 297 D HN 0.446 nan 8.370 nan 0.000 0.524 298 D N 0.754 121.158 120.400 0.008 0.000 2.405 298 D HA 0.142 4.779 4.640 -0.006 0.000 0.264 298 D C 1.193 177.538 176.300 0.074 0.000 1.240 298 D CA -0.317 53.699 54.000 0.026 0.000 0.893 298 D CB 0.628 41.430 40.800 0.003 0.000 1.198 298 D HN -0.078 nan 8.370 nan 0.000 0.514 299 L N 1.482 122.773 121.223 0.114 0.000 2.079 299 L HA -0.151 4.186 4.340 -0.006 0.000 0.210 299 L C 2.441 179.408 176.870 0.161 0.000 1.081 299 L CA 1.562 56.532 54.840 0.217 0.000 0.752 299 L CB -0.144 42.093 42.059 0.297 0.000 0.896 299 L HN 0.377 nan 8.230 nan 0.000 0.433 300 A N -0.721 122.155 122.820 0.094 0.000 1.902 300 A HA -0.276 4.041 4.320 -0.006 0.000 0.217 300 A C 2.204 179.778 177.584 -0.018 0.000 1.181 300 A CA 2.059 54.111 52.037 0.024 0.000 0.623 300 A CB -0.438 18.563 19.000 0.003 0.000 0.818 300 A HN 0.369 nan 8.150 nan 0.000 0.443 301 M N -1.075 118.523 119.600 -0.003 0.000 2.200 301 M HA -0.023 4.454 4.480 -0.006 0.000 0.265 301 M C 1.888 178.154 176.300 -0.055 0.000 1.066 301 M CA 1.199 56.471 55.300 -0.048 0.000 1.127 301 M CB -0.610 31.945 32.600 -0.075 0.000 1.379 301 M HN 0.701 nan 8.290 nan 0.000 0.420 302 W N 0.592 121.789 121.300 -0.171 0.000 2.338 302 W HA -0.299 4.359 4.660 -0.004 0.000 0.304 302 W C 1.706 178.151 176.519 -0.123 0.000 1.212 302 W CA 1.807 59.054 57.345 -0.163 0.000 1.264 302 W CB -0.697 28.683 29.460 -0.135 0.000 1.142 302 W HN 0.411 nan 8.180 nan 0.000 0.512 303 N N 1.003 119.444 118.700 -0.432 0.000 2.166 303 N HA -0.167 4.570 4.740 -0.006 0.000 0.186 303 N C 1.965 177.203 175.510 -0.452 0.000 1.019 303 N CA 2.624 55.298 53.050 -0.628 0.000 0.856 303 N CB -0.656 37.495 38.487 -0.560 0.000 0.993 303 N HN 0.139 nan 8.380 nan 0.000 0.426 304 A N -0.744 121.935 122.820 -0.234 0.000 1.898 304 A HA -0.096 4.221 4.320 -0.006 0.000 0.216 304 A C 1.906 179.393 177.584 -0.162 0.000 1.181 304 A CA 1.035 53.008 52.037 -0.106 0.000 0.620 304 A CB -1.043 17.910 19.000 -0.078 0.000 0.819 304 A HN 0.427 nan 8.150 nan 0.000 0.442 305 Y N 0.012 120.052 120.300 -0.433 0.000 2.145 305 Y HA -0.110 4.437 4.550 -0.005 0.000 0.286 305 Y C 2.954 178.635 175.900 -0.365 0.000 1.145 305 Y CA 0.760 58.644 58.100 -0.360 0.000 1.148 305 Y CB -0.759 37.547 38.460 -0.257 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.307 122.213 122.820 -0.500 0.000 1.933 306 A HA -0.112 4.205 4.320 -0.006 0.000 0.218 306 A C 2.432 179.882 177.584 -0.222 0.000 1.175 306 A CA 1.772 53.521 52.037 -0.479 0.000 0.628 306 A CB -1.150 17.293 19.000 -0.928 0.000 0.814 306 A HN 0.398 nan 8.150 nan 0.000 0.444 307 A N -0.246 122.428 122.820 -0.244 0.000 1.930 307 A HA 0.243 4.559 4.320 -0.006 0.000 0.217 307 A C 2.465 179.977 177.584 -0.120 0.000 1.175 307 A CA 1.766 53.722 52.037 -0.135 0.000 0.627 307 A CB -0.879 18.137 19.000 0.026 0.000 0.815 307 A HN 0.982 nan 8.150 nan 0.000 0.443 308 A N -0.331 122.430 122.820 -0.098 0.000 1.902 308 A HA 0.117 4.434 4.320 -0.006 0.000 0.217 308 A C 2.386 179.890 177.584 -0.134 0.000 1.181 308 A CA 1.880 53.867 52.037 -0.083 0.000 0.623 308 A CB -1.341 17.613 19.000 -0.076 0.000 0.818 308 A HN 0.708 nan 8.150 nan 0.000 0.443 309 G N -0.324 108.394 108.800 -0.137 0.000 2.432 309 G HA2 -0.114 3.843 3.960 -0.006 0.000 0.219 309 G HA3 -0.114 3.843 3.960 -0.006 0.000 0.219 309 G C 1.468 176.073 174.900 -0.492 0.000 1.135 309 G CA 1.156 46.191 45.100 -0.108 0.000 0.767 309 G HN 0.484 nan 8.290 nan 0.000 0.550 310 L N 0.192 120.904 121.223 -0.851 0.000 2.017 310 L HA 0.052 4.388 4.340 -0.006 0.000 0.208 310 L C 2.653 179.241 176.870 -0.469 0.000 1.073 310 L CA 2.370 56.562 54.840 -1.080 0.000 0.745 310 L CB -0.433 41.209 42.059 -0.695 0.000 0.894 310 L HN 0.267 nan 8.230 nan 0.000 0.432 311 M N -0.222 119.214 119.600 -0.274 0.000 2.117 311 M HA -0.085 4.392 4.480 -0.006 0.000 0.262 311 M C 2.170 178.392 176.300 -0.129 0.000 1.065 311 M CA 2.105 57.316 55.300 -0.149 0.000 1.114 311 M CB -0.764 31.782 32.600 -0.091 0.000 1.361 311 M HN 0.301 nan 8.290 nan 0.000 0.408 312 A N -0.348 122.390 122.820 -0.137 0.000 1.898 312 A HA 0.097 4.414 4.320 -0.006 0.000 0.216 312 A C 2.370 179.905 177.584 -0.081 0.000 1.181 312 A CA 1.911 53.890 52.037 -0.097 0.000 0.620 312 A CB -1.411 17.542 19.000 -0.077 0.000 0.819 312 A HN 0.645 nan 8.150 nan 0.000 0.442 313 A N -1.005 121.750 122.820 -0.108 0.000 1.933 313 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 313 A C 2.286 179.853 177.584 -0.029 0.000 1.175 313 A CA 2.268 54.283 52.037 -0.036 0.000 0.628 313 A CB -1.167 17.831 19.000 -0.003 0.000 0.814 313 A HN 0.425 nan 8.150 nan 0.000 0.444 314 T N 0.027 114.541 114.554 -0.066 0.000 2.737 314 T HA -0.126 4.221 4.350 -0.006 0.000 0.265 314 T C 1.938 176.627 174.700 -0.018 0.000 1.038 314 T CA 1.797 63.880 62.100 -0.028 0.000 1.144 314 T CB -0.304 68.544 68.868 -0.033 0.000 0.866 314 T HN 0.459 nan 8.240 nan 0.000 0.434 315 M N 0.476 120.054 119.600 -0.037 0.000 2.159 315 M HA -0.071 4.405 4.480 -0.006 0.000 0.263 315 M C 2.367 178.647 176.300 -0.033 0.000 1.063 315 M CA 1.143 56.422 55.300 -0.036 0.000 1.110 315 M CB -0.424 32.141 32.600 -0.057 0.000 1.374 315 M HN 0.091 nan 8.290 nan 0.000 0.411 316 V N 0.312 120.208 119.914 -0.030 0.000 2.323 316 V HA -0.201 3.916 4.120 -0.006 0.000 0.244 316 V C 2.058 178.150 176.094 -0.003 0.000 1.041 316 V CA 1.814 64.101 62.300 -0.021 0.000 1.025 316 V CB -0.710 31.104 31.823 -0.014 0.000 0.656 316 V HN 0.467 nan 8.190 nan 0.000 0.451 317 N N 0.110 118.815 118.700 0.009 0.000 2.109 317 N HA -0.142 4.594 4.740 -0.006 0.000 0.188 317 N C 1.867 177.388 175.510 0.018 0.000 1.034 317 N CA 1.465 54.528 53.050 0.021 0.000 0.846 317 N CB -0.150 38.361 38.487 0.039 0.000 1.010 317 N HN 0.306 nan 8.380 nan 0.000 0.425 318 Q N -0.530 119.281 119.800 0.019 0.000 2.245 318 Q HA 0.223 4.560 4.340 -0.006 0.000 0.201 318 Q C 1.864 177.872 176.000 0.013 0.000 0.955 318 Q CA 1.118 56.934 55.803 0.021 0.000 0.870 318 Q CB -0.709 28.047 28.738 0.029 0.000 0.945 318 Q HN 0.467 nan 8.270 nan 0.000 0.461 319 G N 0.048 108.849 108.800 0.003 0.000 2.408 319 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.217 319 G HA3 -0.187 3.769 3.960 -0.006 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 -0.005 0.000 0.776 319 G HN 0.446 nan 8.290 nan 0.000 0.542 320 A N 1.030 123.848 122.820 -0.002 0.000 1.930 320 A HA 0.363 4.680 4.320 -0.006 0.000 0.217 320 A C 2.695 180.281 177.584 0.004 0.000 1.175 320 A CA 2.035 54.072 52.037 -0.001 0.000 0.627 320 A CB -0.565 18.436 19.000 0.001 0.000 0.815 320 A HN 0.730 nan 8.150 nan 0.000 0.443 321 A N -1.763 121.062 122.820 0.009 0.000 2.119 321 A HA 0.135 4.451 4.320 -0.006 0.000 0.216 321 A C 1.144 178.735 177.584 0.012 0.000 1.152 321 A CA 0.517 52.561 52.037 0.012 0.000 0.708 321 A CB -0.194 18.817 19.000 0.017 0.000 0.805 321 A HN 0.338 nan 8.150 nan 0.000 0.460 322 R N -1.755 118.752 120.500 0.011 0.000 3.387 322 R HA -0.218 4.119 4.340 -0.006 0.000 0.254 322 R C -0.087 176.223 176.300 0.017 0.000 1.006 322 R CA 0.958 57.065 56.100 0.012 0.000 0.677 322 R CB -2.761 27.544 30.300 0.009 0.000 1.063 322 R HN 1.115 nan 8.270 nan 0.000 0.453 323 A N -1.368 121.465 122.820 0.021 0.000 2.437 323 A HA 0.746 5.063 4.320 -0.006 0.000 0.293 323 A C 0.700 178.304 177.584 0.035 0.000 1.038 323 A CA 0.064 52.117 52.037 0.026 0.000 0.708 323 A CB 1.660 20.674 19.000 0.023 0.000 1.251 323 A HN 0.183 nan 8.150 nan 0.000 0.409 324 A N 1.505 124.350 122.820 0.043 0.000 2.067 324 A HA -0.037 4.280 4.320 -0.006 0.000 0.217 324 A C 1.876 179.494 177.584 0.058 0.000 1.156 324 A CA 1.450 53.522 52.037 0.058 0.000 0.683 324 A CB -0.469 18.577 19.000 0.077 0.000 0.808 324 A HN 1.026 nan 8.150 nan 0.000 0.455 325 Q N -0.605 119.219 119.800 0.039 0.000 2.181 325 Q HA -0.108 4.229 4.340 -0.006 0.000 0.205 325 Q C 1.632 177.649 176.000 0.030 0.000 0.980 325 Q CA 1.631 57.441 55.803 0.013 0.000 0.862 325 Q CB -0.814 27.921 28.738 -0.005 0.000 0.905 325 Q HN 0.403 nan 8.270 nan 0.000 0.429 326 G N 0.978 109.808 108.800 0.048 0.000 2.848 326 G HA2 -0.066 3.891 3.960 -0.006 0.000 0.208 326 G HA3 -0.066 3.891 3.960 -0.006 0.000 0.208 326 G C 1.286 176.208 174.900 0.036 0.000 1.152 326 G CA 0.350 45.480 45.100 0.050 0.000 0.789 326 G HN 0.269 nan 8.290 nan 0.000 0.531 327 V N 1.812 121.748 119.914 0.037 0.000 2.490 327 V HA -0.200 3.916 4.120 -0.006 0.000 0.250 327 V C 3.051 179.182 176.094 0.062 0.000 1.061 327 V CA 2.866 65.211 62.300 0.076 0.000 1.064 327 V CB -0.321 31.590 31.823 0.146 0.000 0.670 327 V HN 0.537 nan 8.190 nan 0.000 0.461 328 S N -1.156 114.462 115.700 -0.137 0.000 2.383 328 S HA -0.198 4.268 4.470 -0.006 0.000 0.227 328 S C 2.172 176.732 174.600 -0.067 0.000 1.026 328 S CA 1.837 59.870 58.200 -0.279 0.000 0.981 328 S CB -0.677 62.023 63.200 -0.834 0.000 0.818 328 S HN 0.607 nan 8.310 nan 0.000 0.472 329 S N 1.315 117.011 115.700 -0.006 0.000 2.357 329 S HA -0.086 4.380 4.470 -0.006 0.000 0.221 329 S C 1.978 176.684 174.600 0.176 0.000 1.031 329 S CA 1.730 60.005 58.200 0.124 0.000 0.982 329 S CB -1.173 62.109 63.200 0.137 0.000 0.853 329 S HN 0.709 nan 8.310 nan 0.000 0.458 330 T N 2.978 117.608 114.554 0.128 0.000 2.684 330 T HA -0.038 4.308 4.350 -0.006 0.000 0.267 330 T C 1.734 176.508 174.700 0.122 0.000 1.036 330 T CA 1.524 63.706 62.100 0.137 0.000 1.148 330 T CB -0.490 68.430 68.868 0.087 0.000 0.863 330 T HN 0.310 nan 8.240 nan 0.000 0.436 331 L N 0.160 121.431 121.223 0.082 0.000 2.131 331 L HA -0.036 4.300 4.340 -0.006 0.000 0.210 331 L C 2.412 179.302 176.870 0.033 0.000 1.092 331 L CA 0.912 55.793 54.840 0.069 0.000 0.759 331 L CB -0.429 41.694 42.059 0.106 0.000 0.903 331 L HN 0.256 nan 8.230 nan 0.000 0.435 332 L N -1.685 119.501 121.223 -0.060 0.000 2.034 332 L HA -0.202 4.135 4.340 -0.006 0.000 0.203 332 L C 2.327 178.993 176.870 -0.340 0.000 1.074 332 L CA 1.333 56.005 54.840 -0.279 0.000 0.748 332 L CB -0.174 41.556 42.059 -0.548 0.000 0.905 332 L HN 0.122 nan 8.230 nan 0.000 0.439 333 Y N -2.073 118.283 120.300 0.094 0.000 2.519 333 Y HA -0.178 4.369 4.550 -0.006 0.000 0.287 333 Y C 2.135 178.096 175.900 0.103 0.000 1.128 333 Y CA 0.648 58.800 58.100 0.086 0.000 1.282 333 Y CB -0.631 37.864 38.460 0.058 0.000 1.027 333 Y HN 0.235 nan 8.280 nan 0.000 0.551 334 Y N 1.194 121.551 120.300 0.095 0.000 2.128 334 Y HA -0.290 4.257 4.550 -0.005 0.000 0.284 334 Y C 2.029 177.953 175.900 0.040 0.000 1.154 334 Y CA 1.911 60.048 58.100 0.061 0.000 1.149 334 Y CB -0.355 38.119 38.460 0.023 0.000 0.976 334 Y HN 0.045 nan 8.280 nan 0.000 0.505 335 N N 0.100 118.879 118.700 0.131 0.000 2.250 335 N HA -0.153 4.584 4.740 -0.006 0.000 0.181 335 N C 1.461 176.965 175.510 -0.009 0.000 1.017 335 N CA 1.526 54.598 53.050 0.036 0.000 0.866 335 N CB -0.495 38.032 38.487 0.066 0.000 0.985 335 N HN 0.511 nan 8.380 nan 0.000 0.429 336 D N 0.941 121.357 120.400 0.027 0.000 2.117 336 D HA -0.045 4.592 4.640 -0.006 0.000 0.197 336 D C 2.162 178.593 176.300 0.219 0.000 0.987 336 D CA 0.754 54.828 54.000 0.122 0.000 0.829 336 D CB 0.032 40.909 40.800 0.128 0.000 0.961 336 D HN 0.109 nan 8.370 nan 0.000 0.460 337 L N 0.091 121.407 121.223 0.154 0.000 2.056 337 L HA -0.045 4.292 4.340 -0.006 0.000 0.207 337 L C 2.565 179.470 176.870 0.059 0.000 1.078 337 L CA 0.638 55.562 54.840 0.140 0.000 0.749 337 L CB -0.304 41.800 42.059 0.075 0.000 0.901 337 L HN 0.169 nan 8.230 nan 0.000 0.433 338 I N -0.398 120.112 120.570 -0.100 0.000 2.493 338 I HA -0.242 3.924 4.170 -0.006 0.000 0.254 338 I C 2.307 178.424 176.117 0.000 0.000 1.160 338 I CA 1.121 62.353 61.300 -0.113 0.000 1.445 338 I CB 0.078 37.891 38.000 -0.313 0.000 1.086 338 I HN 0.308 nan 8.210 nan 0.000 0.433 339 E N 0.088 120.267 120.200 -0.035 0.000 2.072 339 E HA -0.198 4.149 4.350 -0.006 0.000 0.191 339 E C 1.862 178.343 176.600 -0.198 0.000 0.985 339 E CA 1.278 57.597 56.400 -0.134 0.000 0.801 339 E CB -0.107 29.427 29.700 -0.277 0.000 0.750 339 E HN 0.446 nan 8.360 nan 0.000 0.452 340 F N 0.804 120.810 119.950 0.093 0.000 2.558 340 F HA -0.024 4.498 4.527 -0.008 0.000 0.298 340 F C 2.267 178.200 175.800 0.221 0.000 1.119 340 F CA 0.677 58.760 58.000 0.139 0.000 1.451 340 F CB 0.092 39.145 39.000 0.090 0.000 1.091 340 F HN -0.035 nan 8.300 nan 0.000 0.563 341 E N 0.105 120.452 120.200 0.244 0.000 2.216 341 E HA -0.109 4.238 4.350 -0.006 0.000 0.192 341 E C 1.967 178.609 176.600 0.070 0.000 0.988 341 E CA 1.788 58.278 56.400 0.151 0.000 0.834 341 E CB -0.128 29.604 29.700 0.054 0.000 0.772 341 E HN 0.350 nan 8.360 nan 0.000 0.479 342 T N -5.464 109.132 114.554 0.069 0.000 2.989 342 T HA 0.326 4.672 4.350 -0.006 0.000 0.250 342 T C 1.591 176.355 174.700 0.106 0.000 0.981 342 T CA 0.399 62.513 62.100 0.023 0.000 0.980 342 T CB 0.334 69.090 68.868 -0.188 0.000 1.133 342 T HN 0.273 nan 8.240 nan 0.000 0.489 343 G N 1.606 110.463 108.800 0.096 0.000 2.143 343 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.249 343 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.249 343 G C -0.145 174.739 174.900 -0.027 0.000 0.981 343 G CA 0.368 45.505 45.100 0.062 0.000 0.665 343 G HN 0.659 nan 8.290 nan 0.000 0.528 344 L N 1.311 122.493 121.223 -0.067 0.000 2.334 344 L HA 0.573 4.909 4.340 -0.006 0.000 0.270 344 L C -1.653 175.269 176.870 0.088 0.000 1.018 344 L CA -2.583 52.213 54.840 -0.073 0.000 0.811 344 L CB 1.820 43.637 42.059 -0.404 0.000 1.271 344 L HN -0.098 nan 8.230 nan 0.000 0.443 345 P HA 0.081 nan 4.420 nan 0.000 0.271 345 P C -0.636 176.773 177.300 0.183 0.000 1.218 345 P CA -0.333 62.878 63.100 0.185 0.000 0.780 345 P CB 1.042 32.934 31.700 0.320 0.000 0.901 346 S N 1.389 117.112 115.700 0.037 0.000 2.625 346 S HA 0.224 4.691 4.470 -0.006 0.000 0.262 346 S C 0.441 174.897 174.600 -0.240 0.000 1.223 346 S CA -0.795 57.374 58.200 -0.052 0.000 0.993 346 S CB -0.333 62.846 63.200 -0.034 0.000 1.051 346 S HN 0.274 nan 8.310 nan 0.000 0.562 347 V N 2.053 121.809 119.914 -0.264 0.000 2.540 347 V HA 0.122 4.239 4.120 -0.006 0.000 0.297 347 V C 0.701 176.494 176.094 -0.501 0.000 1.024 347 V CA 1.019 63.045 62.300 -0.456 0.000 1.105 347 V CB -0.450 31.181 31.823 -0.320 0.000 0.938 347 V HN 1.060 nan 8.190 nan 0.000 0.482 348 D N 4.145 124.056 120.400 -0.816 0.000 2.945 348 D HA -0.264 4.373 4.640 -0.006 0.000 0.225 348 D C 0.122 176.275 176.300 -0.245 0.000 1.158 348 D CA 0.771 54.408 54.000 -0.604 0.000 0.805 348 D CB -1.118 39.476 40.800 -0.342 0.000 1.098 348 D HN 0.657 nan 8.370 nan 0.000 0.426 349 F N -2.070 117.806 119.950 -0.124 0.000 3.067 349 F HA -0.169 4.354 4.527 -0.006 0.000 0.279 349 F C 1.795 177.577 175.800 -0.030 0.000 0.945 349 F CA 1.796 59.767 58.000 -0.047 0.000 0.948 349 F CB -1.670 37.318 39.000 -0.021 0.000 0.898 349 F HN 0.421 nan 8.300 nan 0.000 0.746 350 G N -1.327 107.495 108.800 0.036 0.000 2.213 350 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.226 350 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.226 350 G C 1.175 176.095 174.900 0.033 0.000 0.992 350 G CA 0.180 45.301 45.100 0.035 0.000 0.632 350 G HN 0.466 nan 8.290 nan 0.000 0.511 351 K N 0.220 120.645 120.400 0.042 0.000 2.228 351 K HA 0.241 4.558 4.320 -0.006 0.000 0.202 351 K C 2.420 179.061 176.600 0.069 0.000 1.051 351 K CA 1.216 57.545 56.287 0.070 0.000 0.960 351 K CB 0.055 32.617 32.500 0.105 0.000 0.743 351 K HN 0.338 nan 8.250 nan 0.000 0.458 352 V N 1.512 121.445 119.914 0.030 0.000 2.379 352 V HA -0.212 3.905 4.120 -0.006 0.000 0.245 352 V C 2.260 178.378 176.094 0.039 0.000 1.044 352 V CA 1.673 63.999 62.300 0.044 0.000 1.036 352 V CB -0.331 31.502 31.823 0.016 0.000 0.664 352 V HN 0.366 nan 8.190 nan 0.000 0.453 353 E N 0.412 120.620 120.200 0.013 0.000 2.085 353 E HA -0.193 4.153 4.350 -0.006 0.000 0.194 353 E C 2.272 178.871 176.600 -0.002 0.000 0.994 353 E CA 1.444 57.837 56.400 -0.011 0.000 0.801 353 E CB -0.425 29.259 29.700 -0.025 0.000 0.743 353 E HN 0.583 nan 8.360 nan 0.000 0.453 354 G N -0.190 108.619 108.800 0.015 0.000 2.421 354 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.216 354 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.216 354 G C 1.621 176.547 174.900 0.043 0.000 1.171 354 G CA 1.330 46.437 45.100 0.011 0.000 0.775 354 G HN 0.270 nan 8.290 nan 0.000 0.543 355 T N 1.745 116.354 114.554 0.093 0.000 2.699 355 T HA -0.082 4.264 4.350 -0.006 0.000 0.268 355 T C 2.762 177.569 174.700 0.178 0.000 1.036 355 T CA 1.688 63.886 62.100 0.163 0.000 1.147 355 T CB -0.375 68.585 68.868 0.153 0.000 0.862 355 T HN 0.392 nan 8.240 nan 0.000 0.446 356 A N 0.812 123.715 122.820 0.139 0.000 1.930 356 A HA -0.012 4.305 4.320 -0.006 0.000 0.217 356 A C 2.593 180.238 177.584 0.102 0.000 1.175 356 A CA 1.186 53.318 52.037 0.157 0.000 0.627 356 A CB -0.931 18.106 19.000 0.061 0.000 0.815 356 A HN 0.356 nan 8.150 nan 0.000 0.443 357 V N -0.061 119.884 119.914 0.051 0.000 2.255 357 V HA -0.218 3.899 4.120 -0.006 0.000 0.247 357 V C 2.817 178.992 176.094 0.135 0.000 1.051 357 V CA 2.178 64.500 62.300 0.037 0.000 1.018 357 V CB -1.428 30.392 31.823 -0.004 0.000 0.641 357 V HN 0.601 nan 8.190 nan 0.000 0.445 358 G N -1.191 107.730 108.800 0.202 0.000 2.408 358 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.217 358 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.217 358 G C 1.527 176.726 174.900 0.499 0.000 1.150 358 G CA 0.789 46.121 45.100 0.386 0.000 0.776 358 G HN 0.444 nan 8.290 nan 0.000 0.542 359 F N 2.581 122.610 119.950 0.132 0.000 2.134 359 F HA -0.045 4.478 4.527 -0.006 0.000 0.299 359 F C 2.713 178.535 175.800 0.037 0.000 1.097 359 F CA 1.353 59.313 58.000 -0.066 0.000 1.264 359 F CB -0.657 38.217 39.000 -0.210 0.000 1.001 359 F HN 0.159 nan 8.300 nan 0.000 0.479 360 S N 0.680 116.357 115.700 -0.039 0.000 2.353 360 S HA -0.222 4.245 4.470 -0.006 0.000 0.222 360 S C 1.883 176.588 174.600 0.176 0.000 1.035 360 S CA 1.463 59.633 58.200 -0.050 0.000 1.025 360 S CB -1.062 62.098 63.200 -0.067 0.000 0.902 360 S HN 0.518 nan 8.310 nan 0.000 0.440 361 F N 1.749 121.712 119.950 0.021 0.000 2.091 361 F HA -0.086 4.438 4.527 -0.005 0.000 0.299 361 F C 1.357 177.154 175.800 -0.005 0.000 1.103 361 F CA 1.186 59.161 58.000 -0.042 0.000 1.228 361 F CB -0.578 38.317 39.000 -0.176 0.000 0.984 361 F HN 0.145 nan 8.300 nan 0.000 0.477 362 F N 0.329 120.266 119.950 -0.021 0.000 2.731 362 F HA 0.119 4.643 4.527 -0.006 0.000 0.304 362 F C 1.837 177.737 175.800 0.167 0.000 1.133 362 F CA 0.602 58.576 58.000 -0.044 0.000 1.380 362 F CB -0.625 38.485 39.000 0.183 0.000 1.079 362 F HN 0.134 nan 8.300 nan 0.000 0.550 363 S N -2.952 112.883 115.700 0.226 0.000 2.780 363 S HA 0.172 4.638 4.470 -0.006 0.000 0.248 363 S C 0.215 174.690 174.600 -0.207 0.000 1.036 363 S CA -0.166 58.083 58.200 0.081 0.000 1.061 363 S CB -0.443 62.725 63.200 -0.054 0.000 1.037 363 S HN 0.388 nan 8.310 nan 0.000 0.584 364 H N 1.431 120.493 119.070 -0.013 0.000 3.124 364 H HA 0.453 5.006 4.556 -0.005 0.000 0.250 364 H C 0.228 175.542 175.328 -0.023 0.000 1.184 364 H CA 0.173 56.216 56.048 -0.009 0.000 1.013 364 H CB 0.870 30.634 29.762 0.004 0.000 1.891 364 H HN 0.479 nan 8.280 nan 0.000 0.687 365 S N -0.292 115.404 115.700 -0.007 0.000 2.732 365 S HA 0.314 4.780 4.470 -0.006 0.000 0.293 365 S C 0.957 175.470 174.600 -0.145 0.000 1.159 365 S CA -0.797 57.359 58.200 -0.074 0.000 0.847 365 S CB 0.950 64.049 63.200 -0.169 0.000 1.169 365 S HN 0.259 nan 8.310 nan 0.000 0.501 366 I N -1.999 118.388 120.570 -0.305 0.000 3.251 366 I HA 0.211 4.378 4.170 -0.006 0.000 0.277 366 I C 1.115 177.043 176.117 -0.316 0.000 1.268 366 I CA 0.458 61.547 61.300 -0.352 0.000 1.449 366 I CB -0.441 37.280 38.000 -0.465 0.000 1.083 366 I HN 0.595 nan 8.210 nan 0.000 0.464 367 Y N 2.550 122.819 120.300 -0.051 0.000 2.475 367 Y HA 0.459 5.005 4.550 -0.005 0.000 0.289 367 Y C 1.547 177.584 175.900 0.229 0.000 1.121 367 Y CA 0.513 58.657 58.100 0.074 0.000 1.257 367 Y CB 0.007 38.485 38.460 0.030 0.000 1.026 367 Y HN 0.396 nan 8.280 nan 0.000 0.555 368 G N -2.296 106.722 108.800 0.364 0.000 2.367 368 G HA2 0.403 4.359 3.960 -0.006 0.000 0.272 368 G HA3 0.403 4.359 3.960 -0.006 0.000 0.272 368 G C 0.149 175.225 174.900 0.295 0.000 1.271 368 G CA -0.218 45.054 45.100 0.287 0.000 0.893 368 G HN 0.601 nan 8.290 nan 0.000 0.485 369 G N -1.052 107.827 108.800 0.133 0.000 2.561 369 G HA2 0.460 4.417 3.960 -0.006 0.000 0.289 369 G HA3 0.460 4.417 3.960 -0.006 0.000 0.289 369 G C 1.501 176.333 174.900 -0.114 0.000 1.169 369 G CA 1.813 46.945 45.100 0.053 0.000 0.980 369 G HN 3.035 nan 8.290 nan 0.000 0.550 370 G N -2.326 106.500 108.800 0.043 0.000 2.332 370 G HA2 0.621 4.578 3.960 -0.006 0.000 0.265 370 G HA3 0.621 4.578 3.960 -0.006 0.000 0.265 370 G C 0.473 175.477 174.900 0.173 0.000 1.329 370 G CA 0.760 45.849 45.100 -0.018 0.000 0.949 370 G HN 2.292 nan 8.290 nan 0.000 0.476 371 G N -0.178 108.704 108.800 0.137 0.000 2.634 371 G HA2 0.506 4.463 3.960 -0.006 0.000 0.255 371 G HA3 0.506 4.463 3.960 -0.006 0.000 0.255 371 G C -0.945 174.190 174.900 0.392 0.000 1.205 371 G CA -0.099 45.131 45.100 0.218 0.000 0.884 371 G HN 0.422 nan 8.290 nan 0.000 0.549 372 P HA -0.079 nan 4.420 nan 0.000 0.218 372 P C 1.938 179.470 177.300 0.386 0.000 1.148 372 P CA 1.614 65.034 63.100 0.535 0.000 0.822 372 P CB 0.128 32.049 31.700 0.368 0.000 0.784 373 G N 0.103 109.036 108.800 0.222 0.000 2.509 373 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.218 373 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.218 373 G C 1.157 176.076 174.900 0.031 0.000 1.124 373 G CA 0.532 45.701 45.100 0.115 0.000 0.776 373 G HN 0.382 nan 8.290 nan 0.000 0.547 374 I N -3.278 117.279 120.570 -0.022 0.000 3.793 374 I HA 0.447 4.614 4.170 -0.006 0.000 0.315 374 I C 0.266 176.196 176.117 -0.311 0.000 1.275 374 I CA -1.167 60.010 61.300 -0.205 0.000 1.214 374 I CB -0.296 37.523 38.000 -0.302 0.000 1.018 374 I HN -0.155 nan 8.210 nan 0.000 0.439 375 F N 2.646 122.513 119.950 -0.139 0.000 2.368 375 F HA 0.511 5.035 4.527 -0.005 0.000 0.315 375 F C 0.602 176.305 175.800 -0.161 0.000 1.145 375 F CA -0.204 57.656 58.000 -0.233 0.000 1.095 375 F CB 0.546 39.293 39.000 -0.422 0.000 1.286 375 F HN 0.283 nan 8.300 nan 0.000 0.530 376 N N -2.049 116.703 118.700 0.087 0.000 3.227 376 N HA 0.331 5.068 4.740 -0.006 0.000 0.241 376 N C 0.065 175.591 175.510 0.028 0.000 1.480 376 N CA -0.550 52.507 53.050 0.012 0.000 0.886 376 N CB 0.640 39.115 38.487 -0.020 0.000 1.406 376 N HN 0.512 nan 8.380 nan 0.000 0.514 377 G N -0.871 107.923 108.800 -0.010 0.000 2.509 377 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.218 377 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.218 377 G C 0.818 175.777 174.900 0.099 0.000 1.124 377 G CA 0.904 46.001 45.100 -0.004 0.000 0.776 377 G HN 0.691 nan 8.290 nan 0.000 0.547 378 N N -0.747 118.026 118.700 0.121 0.000 2.299 378 N HA -0.028 4.709 4.740 -0.006 0.000 0.187 378 N C 0.541 176.083 175.510 0.053 0.000 1.099 378 N CA -0.347 52.804 53.050 0.169 0.000 0.867 378 N CB -0.115 38.443 38.487 0.119 0.000 0.974 378 N HN 0.230 nan 8.380 nan 0.000 0.477 379 H N 0.618 119.675 119.070 -0.021 0.000 2.848 379 H HA -0.018 4.534 4.556 -0.006 0.000 0.341 379 H C 1.272 176.571 175.328 -0.048 0.000 1.060 379 H CA 0.114 56.139 56.048 -0.038 0.000 1.444 379 H CB 0.894 30.676 29.762 0.033 0.000 1.446 379 H HN 0.127 nan 8.280 nan 0.000 0.583 380 I N 5.315 125.899 120.570 0.024 0.000 2.423 380 I HA -0.243 3.924 4.170 -0.006 0.000 0.254 380 I C 1.888 178.142 176.117 0.230 0.000 1.151 380 I CA 1.083 62.409 61.300 0.044 0.000 1.421 380 I CB -0.167 37.810 38.000 -0.038 0.000 1.079 380 I HN 0.464 nan 8.210 nan 0.000 0.431 381 V N 0.062 120.218 119.914 0.405 0.000 2.453 381 V HA -0.128 3.988 4.120 -0.006 0.000 0.247 381 V C 1.751 178.019 176.094 0.291 0.000 1.048 381 V CA 1.968 64.479 62.300 0.351 0.000 1.049 381 V CB -1.168 30.825 31.823 0.283 0.000 0.672 381 V HN 0.680 nan 8.190 nan 0.000 0.457 382 T N -1.656 112.972 114.554 0.122 0.000 3.296 382 T HA 0.187 4.533 4.350 -0.006 0.000 0.285 382 T C 1.201 175.860 174.700 -0.068 0.000 1.014 382 T CA -0.308 61.778 62.100 -0.024 0.000 0.920 382 T CB -0.092 68.634 68.868 -0.236 0.000 1.143 382 T HN 0.617 nan 8.240 nan 0.000 0.522 383 R N -0.134 120.227 120.500 -0.232 0.000 2.300 383 R HA 0.215 4.552 4.340 -0.006 0.000 0.199 383 R C 1.393 177.567 176.300 -0.210 0.000 0.920 383 R CA 0.029 56.020 56.100 -0.181 0.000 1.046 383 R CB -0.523 29.716 30.300 -0.101 0.000 0.984 383 R HN 0.386 nan 8.270 nan 0.000 0.493 384 H N 0.717 119.846 119.070 0.099 0.000 2.372 384 H HA 0.059 4.612 4.556 -0.005 0.000 0.301 384 H C 0.600 175.983 175.328 0.091 0.000 1.065 384 H CA 0.882 56.987 56.048 0.095 0.000 1.364 384 H CB -0.089 29.723 29.762 0.085 0.000 1.406 384 H HN 0.133 nan 8.280 nan 0.000 0.521 385 S N 1.669 117.476 115.700 0.178 0.000 2.549 385 S HA 0.045 4.512 4.470 -0.006 0.000 0.279 385 S C 0.539 175.228 174.600 0.148 0.000 1.321 385 S CA -0.607 57.695 58.200 0.170 0.000 1.054 385 S CB 0.434 63.731 63.200 0.161 0.000 0.899 385 S HN 0.071 nan 8.310 nan 0.000 0.497 386 K N 3.668 124.207 120.400 0.233 0.000 2.758 386 K HA 0.296 4.613 4.320 -0.006 0.000 0.250 386 K C 1.081 177.737 176.600 0.094 0.000 1.268 386 K CA 0.425 56.824 56.287 0.187 0.000 1.228 386 K CB -0.308 32.371 32.500 0.298 0.000 1.715 386 K HN 1.000 nan 8.250 nan 0.000 0.334 387 G N 0.282 109.047 108.800 -0.058 0.000 2.201 387 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.212 387 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.212 387 G C 0.457 175.131 174.900 -0.375 0.000 0.994 387 G CA -0.478 44.459 45.100 -0.272 0.000 0.644 387 G HN 0.407 nan 8.290 nan 0.000 0.508 388 F N 0.868 120.798 119.950 -0.032 0.000 2.695 388 F HA 0.627 5.151 4.527 -0.004 0.000 0.303 388 F C 2.185 177.946 175.800 -0.065 0.000 1.091 388 F CA 1.044 59.009 58.000 -0.059 0.000 1.300 388 F CB 0.556 39.505 39.000 -0.084 0.000 1.071 388 F HN 0.339 nan 8.300 nan 0.000 0.578 389 A N -0.255 122.607 122.820 0.069 0.000 1.988 389 A HA 0.175 4.492 4.320 -0.006 0.000 0.201 389 A C 1.961 179.515 177.584 -0.051 0.000 1.410 389 A CA 0.232 52.278 52.037 0.015 0.000 0.832 389 A CB -0.341 18.666 19.000 0.011 0.000 0.981 389 A HN 0.065 nan 8.150 nan 0.000 0.492 390 I N 0.889 121.407 120.570 -0.086 0.000 2.335 390 I HA -0.127 4.040 4.170 -0.006 0.000 0.251 390 I C -0.805 175.267 176.117 -0.076 0.000 1.129 390 I CA 1.400 62.632 61.300 -0.113 0.000 1.402 390 I CB -1.984 35.950 38.000 -0.110 0.000 1.069 390 I HN 0.154 nan 8.210 nan 0.000 0.424 391 P HA -0.077 nan 4.420 nan 0.000 0.218 391 P C 1.986 179.268 177.300 -0.031 0.000 1.148 391 P CA 1.266 64.336 63.100 -0.049 0.000 0.822 391 P CB -0.064 31.602 31.700 -0.058 0.000 0.784 392 C N -1.566 117.718 119.300 -0.027 0.000 2.435 392 C HA -0.047 4.409 4.460 -0.006 0.000 0.279 392 C C 2.696 177.696 174.990 0.017 0.000 1.321 392 C CA 0.573 59.584 59.018 -0.012 0.000 1.752 392 C CB -1.457 26.276 27.740 -0.013 0.000 1.959 392 C HN 0.119 nan 8.230 nan 0.000 0.500 393 V N 1.564 121.486 119.914 0.012 0.000 2.427 393 V HA -0.155 3.962 4.120 -0.006 0.000 0.248 393 V C 2.723 178.840 176.094 0.039 0.000 1.051 393 V CA 2.060 64.387 62.300 0.046 0.000 1.048 393 V CB -1.308 30.492 31.823 -0.040 0.000 0.666 393 V HN 0.571 nan 8.190 nan 0.000 0.456 394 A N 0.337 123.162 122.820 0.008 0.000 1.902 394 A HA -0.096 4.221 4.320 -0.006 0.000 0.217 394 A C 2.452 180.049 177.584 0.020 0.000 1.181 394 A CA 2.057 54.101 52.037 0.012 0.000 0.623 394 A CB -0.793 18.204 19.000 -0.005 0.000 0.818 394 A HN 0.556 nan 8.150 nan 0.000 0.443 395 A N -0.104 122.725 122.820 0.014 0.000 1.902 395 A HA 0.133 4.449 4.320 -0.006 0.000 0.217 395 A C 2.516 180.114 177.584 0.023 0.000 1.181 395 A CA 2.218 54.263 52.037 0.013 0.000 0.623 395 A CB -1.043 17.957 19.000 -0.000 0.000 0.818 395 A HN 1.065 nan 8.150 nan 0.000 0.443 396 A N -1.186 121.655 122.820 0.035 0.000 1.902 396 A HA -0.097 4.220 4.320 -0.006 0.000 0.217 396 A C 2.159 179.774 177.584 0.052 0.000 1.181 396 A CA 1.946 54.011 52.037 0.047 0.000 0.623 396 A CB -0.454 18.590 19.000 0.072 0.000 0.818 396 A HN 0.409 nan 8.150 nan 0.000 0.443 397 M N -0.398 119.238 119.600 0.061 0.000 2.229 397 M HA -0.055 4.421 4.480 -0.006 0.000 0.264 397 M C 2.429 178.756 176.300 0.046 0.000 1.063 397 M CA 1.351 56.687 55.300 0.061 0.000 1.114 397 M CB -1.415 31.227 32.600 0.068 0.000 1.387 397 M HN 0.495 nan 8.290 nan 0.000 0.420 398 A N -0.295 122.548 122.820 0.038 0.000 1.972 398 A HA -0.092 4.225 4.320 -0.006 0.000 0.219 398 A C 2.166 179.767 177.584 0.028 0.000 1.169 398 A CA 1.143 53.199 52.037 0.033 0.000 0.635 398 A CB -0.718 18.300 19.000 0.029 0.000 0.810 398 A HN 0.482 nan 8.150 nan 0.000 0.446 399 L N -0.257 120.981 121.223 0.025 0.000 2.558 399 L HA 0.046 4.383 4.340 -0.006 0.000 0.225 399 L C 0.629 177.511 176.870 0.021 0.000 1.128 399 L CA -0.106 54.745 54.840 0.019 0.000 0.868 399 L CB -0.047 42.020 42.059 0.013 0.000 1.006 399 L HN 0.364 nan 8.230 nan 0.000 0.454 400 D N 0.650 121.067 120.400 0.028 0.000 2.425 400 D HA 0.056 4.693 4.640 -0.006 0.000 0.247 400 D C 0.649 176.962 176.300 0.022 0.000 1.147 400 D CA 0.222 54.239 54.000 0.028 0.000 0.879 400 D CB 1.929 42.751 40.800 0.036 0.000 1.179 400 D HN 0.136 nan 8.370 nan 0.000 0.456 401 A N 2.654 125.484 122.820 0.017 0.000 2.275 401 A HA 0.367 4.683 4.320 -0.006 0.000 0.212 401 A C 1.187 178.777 177.584 0.010 0.000 1.201 401 A CA 0.614 52.658 52.037 0.013 0.000 0.843 401 A CB 0.280 19.286 19.000 0.010 0.000 0.873 401 A HN 0.769 nan 8.150 nan 0.000 0.492 402 G N -0.898 107.909 108.800 0.011 0.000 2.321 402 G HA2 -0.054 3.903 3.960 -0.006 0.000 0.177 402 G HA3 -0.054 3.903 3.960 -0.006 0.000 0.177 402 G C 0.442 175.342 174.900 0.001 0.000 1.072 402 G CA 0.581 45.684 45.100 0.004 0.000 0.768 402 G HN 0.923 nan 8.290 nan 0.000 0.481 403 T N -2.951 111.607 114.554 0.007 0.000 3.040 403 T HA 0.333 4.680 4.350 -0.006 0.000 0.250 403 T C 0.609 175.312 174.700 0.004 0.000 1.058 403 T CA 0.256 62.359 62.100 0.005 0.000 0.988 403 T CB 0.505 69.380 68.868 0.012 0.000 0.993 403 T HN 0.233 nan 8.240 nan 0.000 0.519 404 Q N 0.747 120.551 119.800 0.008 0.000 2.271 404 Q HA 0.425 4.761 4.340 -0.006 0.000 0.258 404 Q C 0.686 176.667 176.000 -0.032 0.000 0.936 404 Q CA -0.591 55.222 55.803 0.016 0.000 0.909 404 Q CB 1.878 30.646 28.738 0.050 0.000 1.253 404 Q HN 0.191 nan 8.270 nan 0.000 0.440 405 M N 0.838 120.397 119.600 -0.068 0.000 2.123 405 M HA 0.013 4.489 4.480 -0.006 0.000 0.263 405 M C 0.492 176.542 176.300 -0.417 0.000 1.069 405 M CA 1.266 56.414 55.300 -0.253 0.000 1.133 405 M CB -0.263 32.140 32.600 -0.327 0.000 1.356 405 M HN 0.434 nan 8.290 nan 0.000 0.415 406 F N 1.672 121.622 119.950 0.001 0.000 2.573 406 F HA 0.171 4.694 4.527 -0.006 0.000 0.349 406 F C 1.154 176.958 175.800 0.006 0.000 1.213 406 F CA -0.786 57.213 58.000 -0.002 0.000 1.300 406 F CB -0.547 38.444 39.000 -0.014 0.000 1.661 406 F HN 0.004 nan 8.300 nan 0.000 0.616 407 S N 0.359 116.096 115.700 0.061 0.000 2.681 407 S HA 0.396 4.862 4.470 -0.006 0.000 0.270 407 S C -1.812 172.832 174.600 0.073 0.000 1.209 407 S CA -1.274 56.961 58.200 0.059 0.000 0.988 407 S CB 1.289 64.500 63.200 0.018 0.000 1.006 407 S HN 0.095 nan 8.310 nan 0.000 0.558 408 P HA -0.049 nan 4.420 nan 0.000 0.218 408 P C 0.908 178.246 177.300 0.064 0.000 1.148 408 P CA 1.163 64.309 63.100 0.075 0.000 0.822 408 P CB -0.055 31.685 31.700 0.066 0.000 0.784 409 E N -0.595 119.630 120.200 0.042 0.000 2.153 409 E HA -0.107 4.239 4.350 -0.006 0.000 0.194 409 E C 2.028 178.645 176.600 0.027 0.000 0.988 409 E CA 1.506 57.923 56.400 0.029 0.000 0.811 409 E CB -0.815 28.892 29.700 0.012 0.000 0.746 409 E HN 0.202 nan 8.360 nan 0.000 0.466 410 A N -0.094 122.743 122.820 0.029 0.000 1.997 410 A HA -0.015 4.302 4.320 -0.006 0.000 0.212 410 A C 2.209 179.843 177.584 0.083 0.000 1.178 410 A CA 1.365 53.418 52.037 0.028 0.000 0.698 410 A CB -0.278 18.703 19.000 -0.033 0.000 0.842 410 A HN 0.339 nan 8.150 nan 0.000 0.458 411 T N -4.863 109.759 114.554 0.113 0.000 3.014 411 T HA 0.178 4.524 4.350 -0.006 0.000 0.250 411 T C 0.900 175.697 174.700 0.162 0.000 1.060 411 T CA 1.018 63.202 62.100 0.140 0.000 1.040 411 T CB 0.172 69.121 68.868 0.134 0.000 0.971 411 T HN 0.131 nan 8.240 nan 0.000 0.497 412 S N 0.315 116.094 115.700 0.132 0.000 3.021 412 S HA 0.433 4.900 4.470 -0.006 0.000 0.252 412 S C 1.728 176.348 174.600 0.033 0.000 0.996 412 S CA -0.242 58.024 58.200 0.110 0.000 1.084 412 S CB 0.521 63.849 63.200 0.212 0.000 1.021 412 S HN 0.579 nan 8.310 nan 0.000 0.566 413 G N 2.096 110.920 108.800 0.039 0.000 2.421 413 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.216 413 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.216 413 G C 1.311 176.225 174.900 0.024 0.000 1.171 413 G CA 0.833 45.951 45.100 0.030 0.000 0.775 413 G HN 0.461 nan 8.290 nan 0.000 0.543 414 L N 0.749 121.981 121.223 0.015 0.000 2.056 414 L HA 0.047 4.384 4.340 -0.006 0.000 0.207 414 L C 2.554 179.453 176.870 0.049 0.000 1.078 414 L CA 1.161 56.015 54.840 0.024 0.000 0.749 414 L CB -0.320 41.748 42.059 0.015 0.000 0.901 414 L HN 0.094 nan 8.230 nan 0.000 0.433 415 I N -0.078 120.475 120.570 -0.029 0.000 2.226 415 I HA -0.297 3.870 4.170 -0.006 0.000 0.245 415 I C 2.479 178.653 176.117 0.095 0.000 1.100 415 I CA 1.392 62.658 61.300 -0.056 0.000 1.374 415 I CB -1.268 36.437 38.000 -0.492 0.000 1.057 415 I HN 0.435 nan 8.210 nan 0.000 0.413 416 K N 1.118 121.546 120.400 0.046 0.000 2.032 416 K HA -0.251 4.066 4.320 -0.006 0.000 0.209 416 K C 2.115 178.772 176.600 0.096 0.000 1.048 416 K CA 1.895 58.228 56.287 0.076 0.000 0.927 416 K CB -0.114 32.418 32.500 0.053 0.000 0.712 416 K HN 0.294 nan 8.250 nan 0.000 0.441 417 E N -0.148 120.098 120.200 0.076 0.000 2.110 417 E HA -0.146 4.200 4.350 -0.006 0.000 0.193 417 E C 1.713 178.349 176.600 0.061 0.000 0.988 417 E CA 1.206 57.641 56.400 0.058 0.000 0.804 417 E CB 0.277 30.000 29.700 0.038 0.000 0.745 417 E HN 0.181 nan 8.360 nan 0.000 0.458 418 V N -0.334 119.639 119.914 0.098 0.000 2.436 418 V HA -0.075 4.041 4.120 -0.006 0.000 0.240 418 V C 1.714 177.824 176.094 0.025 0.000 1.040 418 V CA 0.996 63.318 62.300 0.036 0.000 1.052 418 V CB -0.415 31.416 31.823 0.013 0.000 0.707 418 V HN 0.230 nan 8.190 nan 0.000 0.469 419 F N 1.500 121.485 119.950 0.058 0.000 2.407 419 F HA -0.085 4.439 4.527 -0.005 0.000 0.299 419 F C 2.627 178.536 175.800 0.182 0.000 1.097 419 F CA 1.282 59.384 58.000 0.170 0.000 1.422 419 F CB -0.524 38.554 39.000 0.129 0.000 1.067 419 F HN 0.255 nan 8.300 nan 0.000 0.539 420 S N -0.913 114.935 115.700 0.246 0.000 2.515 420 S HA -0.115 4.352 4.470 -0.006 0.000 0.231 420 S C 1.721 176.364 174.600 0.072 0.000 0.987 420 S CA 0.347 58.642 58.200 0.158 0.000 0.936 420 S CB -0.282 62.988 63.200 0.117 0.000 0.766 420 S HN 0.303 nan 8.310 nan 0.000 0.528 421 Q N 1.065 120.880 119.800 0.025 0.000 2.291 421 Q HA 0.154 4.491 4.340 -0.006 0.000 0.205 421 Q C 0.411 176.345 176.000 -0.110 0.000 0.970 421 Q CA 0.490 56.269 55.803 -0.041 0.000 0.876 421 Q CB -0.483 28.215 28.738 -0.067 0.000 0.935 421 Q HN 0.516 nan 8.270 nan 0.000 0.455 422 V N 3.023 122.831 119.914 -0.177 0.000 2.408 422 V HA 0.011 4.128 4.120 -0.006 0.000 0.267 422 V C 0.912 176.820 176.094 -0.311 0.000 1.047 422 V CA -0.236 61.817 62.300 -0.412 0.000 0.937 422 V CB 1.180 32.409 31.823 -0.989 0.000 0.999 422 V HN 0.079 nan 8.190 nan 0.000 0.472 423 D N 3.570 123.805 120.400 -0.276 0.000 2.123 423 D HA -0.158 4.479 4.640 -0.006 0.000 0.196 423 D C 1.795 178.025 176.300 -0.117 0.000 0.992 423 D CA 1.477 55.399 54.000 -0.130 0.000 0.833 423 D CB 0.212 40.930 40.800 -0.138 0.000 0.954 423 D HN 0.773 nan 8.370 nan 0.000 0.455 424 E N -0.317 119.644 120.200 -0.398 0.000 2.358 424 E HA -0.037 4.309 4.350 -0.006 0.000 0.195 424 E C 1.629 178.338 176.600 0.181 0.000 1.010 424 E CA 0.297 56.564 56.400 -0.222 0.000 0.856 424 E CB -0.172 29.316 29.700 -0.353 0.000 0.795 424 E HN 0.242 nan 8.360 nan 0.000 0.504 425 F N 0.504 120.451 119.950 -0.004 0.000 2.234 425 F HA 0.156 4.680 4.527 -0.005 0.000 0.296 425 F C 2.241 178.082 175.800 0.067 0.000 1.089 425 F CA 0.672 58.700 58.000 0.046 0.000 1.343 425 F CB -0.540 38.509 39.000 0.082 0.000 1.040 425 F HN -0.016 nan 8.300 nan 0.000 0.498 426 R N 0.450 121.102 120.500 0.253 0.000 2.100 426 R HA -0.018 4.319 4.340 -0.006 0.000 0.220 426 R C 0.004 176.401 176.300 0.161 0.000 1.091 426 R CA 1.059 57.267 56.100 0.179 0.000 0.986 426 R CB 0.079 30.458 30.300 0.131 0.000 0.888 426 R HN 0.197 nan 8.270 nan 0.000 0.444 427 E N 0.083 120.407 120.200 0.206 0.000 4.052 427 E HA 0.139 4.486 4.350 -0.006 0.000 0.219 427 E C -2.142 174.603 176.600 0.242 0.000 1.166 427 E CA -1.521 54.990 56.400 0.185 0.000 1.338 427 E CB 1.718 31.510 29.700 0.153 0.000 1.212 427 E HN 0.280 nan 8.360 nan 0.000 0.432 428 P HA -0.186 nan 4.420 nan 0.000 0.217 428 P C 1.514 178.893 177.300 0.131 0.000 1.150 428 P CA 0.601 63.819 63.100 0.197 0.000 0.832 428 P CB 0.467 32.250 31.700 0.138 0.000 0.787 429 L N 0.695 121.962 121.223 0.074 0.000 2.042 429 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 429 L C 2.671 179.533 176.870 -0.015 0.000 1.076 429 L CA 1.983 56.840 54.840 0.028 0.000 0.749 429 L CB -1.300 40.772 42.059 0.021 0.000 0.893 429 L HN -0.145 nan 8.230 nan 0.000 0.432 430 K N -1.627 118.733 120.400 -0.066 0.000 1.991 430 K HA -0.247 4.069 4.320 -0.006 0.000 0.212 430 K C 2.170 178.620 176.600 -0.250 0.000 1.049 430 K CA 2.200 58.355 56.287 -0.220 0.000 0.932 430 K CB -0.458 31.800 32.500 -0.404 0.000 0.717 430 K HN 0.334 nan 8.250 nan 0.000 0.441 431 Y N 0.418 120.716 120.300 -0.003 0.000 2.263 431 Y HA -0.126 4.420 4.550 -0.006 0.000 0.292 431 Y C 2.239 178.133 175.900 -0.009 0.000 1.130 431 Y CA 0.754 58.849 58.100 -0.008 0.000 1.179 431 Y CB -0.211 38.246 38.460 -0.004 0.000 0.998 431 Y HN -0.118 nan 8.280 nan 0.000 0.532 432 V N -1.291 118.699 119.914 0.127 0.000 2.427 432 V HA -0.224 3.893 4.120 -0.006 0.000 0.248 432 V C 2.174 178.281 176.094 0.022 0.000 1.051 432 V CA 1.383 63.722 62.300 0.065 0.000 1.048 432 V CB -0.739 31.113 31.823 0.049 0.000 0.666 432 V HN 0.212 nan 8.190 nan 0.000 0.456 433 V N -0.122 119.789 119.914 -0.004 0.000 2.358 433 V HA -0.243 3.874 4.120 -0.006 0.000 0.246 433 V C 2.415 178.487 176.094 -0.037 0.000 1.047 433 V CA 2.014 64.296 62.300 -0.030 0.000 1.035 433 V CB -0.547 31.245 31.823 -0.052 0.000 0.658 433 V HN 0.604 nan 8.190 nan 0.000 0.452 434 E N 0.103 120.277 120.200 -0.044 0.000 2.110 434 E HA -0.185 4.162 4.350 -0.006 0.000 0.193 434 E C 2.284 178.880 176.600 -0.006 0.000 0.988 434 E CA 1.260 57.637 56.400 -0.039 0.000 0.804 434 E CB -0.291 29.374 29.700 -0.057 0.000 0.745 434 E HN 0.609 nan 8.360 nan 0.000 0.458 435 A N 1.347 124.179 122.820 0.019 0.000 1.930 435 A HA -0.048 4.268 4.320 -0.006 0.000 0.217 435 A C 2.371 179.957 177.584 0.005 0.000 1.175 435 A CA 1.449 53.499 52.037 0.021 0.000 0.627 435 A CB -0.510 18.512 19.000 0.036 0.000 0.815 435 A HN 0.286 nan 8.150 nan 0.000 0.443 436 A N -0.013 122.806 122.820 -0.001 0.000 1.902 436 A HA 0.150 4.467 4.320 -0.006 0.000 0.217 436 A C 2.477 180.055 177.584 -0.011 0.000 1.181 436 A CA 2.048 54.081 52.037 -0.006 0.000 0.623 436 A CB -0.959 18.036 19.000 -0.009 0.000 0.818 436 A HN 1.038 nan 8.150 nan 0.000 0.443 437 A N -0.657 122.151 122.820 -0.020 0.000 1.930 437 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 437 A C 1.936 179.510 177.584 -0.017 0.000 1.175 437 A CA 1.978 53.999 52.037 -0.025 0.000 0.627 437 A CB -0.404 18.572 19.000 -0.040 0.000 0.815 437 A HN 0.521 nan 8.150 nan 0.000 0.443 438 E N 0.094 120.287 120.200 -0.012 0.000 2.072 438 E HA -0.109 4.238 4.350 -0.006 0.000 0.191 438 E C 1.613 178.210 176.600 -0.005 0.000 0.985 438 E CA 1.462 57.858 56.400 -0.007 0.000 0.801 438 E CB -0.253 29.446 29.700 -0.001 0.000 0.750 438 E HN 0.798 nan 8.360 nan 0.000 0.452 439 I N -2.192 118.376 120.570 -0.004 0.000 3.861 439 I HA 0.195 4.361 4.170 -0.006 0.000 0.329 439 I C 1.697 177.814 176.117 -0.001 0.000 1.321 439 I CA -0.031 61.268 61.300 -0.002 0.000 1.126 439 I CB 0.111 38.109 38.000 -0.002 0.000 1.018 439 I HN -0.077 nan 8.210 nan 0.000 0.407 440 K N 2.359 122.758 120.400 -0.002 0.000 2.107 440 K HA -0.232 4.085 4.320 -0.006 0.000 0.211 440 K C 0.784 177.386 176.600 0.004 0.000 1.049 440 K CA 2.505 58.793 56.287 0.000 0.000 0.927 440 K CB -0.142 32.355 32.500 -0.005 0.000 0.714 440 K HN 0.530 nan 8.250 nan 0.000 0.452 441 N N -0.237 118.464 118.700 0.001 0.000 2.238 441 N HA 0.058 4.795 4.740 -0.006 0.000 0.222 441 N C -0.399 175.112 175.510 0.002 0.000 1.133 441 N CA -0.100 52.952 53.050 0.002 0.000 0.854 441 N CB 0.990 39.477 38.487 0.001 0.000 1.041 441 N HN 0.228 nan 8.380 nan 0.000 0.510 442 E N -0.103 120.097 120.200 0.001 0.000 2.498 442 E HA 0.150 4.497 4.350 -0.006 0.000 0.203 442 E C 0.045 176.645 176.600 -0.000 0.000 1.013 442 E CA 0.000 56.400 56.400 -0.000 0.000 0.927 442 E CB 0.871 30.570 29.700 -0.002 0.000 1.012 442 E HN 0.203 nan 8.360 nan 0.000 0.482 443 I N 0.000 120.572 120.570 0.004 0.000 2.984 443 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 443 I CA 0.000 61.303 61.300 0.006 0.000 1.566 443 I CB 0.000 38.010 38.000 0.017 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494