REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3m32_1_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 0.000 177.501 177.584 -0.138 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 K N 0.248 120.460 120.400 -0.314 0.000 2.361 3 K HA 0.215 4.531 4.320 -0.007 0.000 0.196 3 K C -0.649 175.585 176.600 -0.609 0.000 1.039 3 K CA 0.980 56.955 56.287 -0.520 0.000 1.001 3 K CB 0.042 32.055 32.500 -0.810 0.000 0.795 3 K HN 0.498 nan 8.250 nan 0.000 0.495 4 F N 0.651 120.637 119.950 0.059 0.000 2.556 4 F HA 0.272 4.795 4.527 -0.007 0.000 0.327 4 F C 1.118 176.953 175.800 0.059 0.000 1.059 4 F CA -1.301 56.737 58.000 0.064 0.000 0.953 4 F CB 1.375 40.425 39.000 0.084 0.000 1.227 4 F HN -0.205 nan 8.300 nan 0.000 0.478 5 E N -0.332 120.024 120.200 0.259 0.000 2.442 5 E HA 0.011 4.357 4.350 -0.007 0.000 0.195 5 E C -0.677 176.016 176.600 0.155 0.000 1.030 5 E CA 0.178 56.672 56.400 0.156 0.000 0.869 5 E CB 0.028 29.801 29.700 0.121 0.000 0.857 5 E HN 0.649 nan 8.360 nan 0.000 0.505 6 D N 1.462 121.978 120.400 0.193 0.000 2.399 6 D HA 0.112 4.748 4.640 -0.007 0.000 0.241 6 D C -0.180 176.211 176.300 0.151 0.000 1.133 6 D CA 0.608 54.708 54.000 0.167 0.000 0.890 6 D CB 0.821 41.729 40.800 0.180 0.000 1.201 6 D HN -0.173 nan 8.370 nan 0.000 0.432 7 K N 0.478 120.958 120.400 0.134 0.000 2.385 7 K HA 0.695 5.011 4.320 -0.007 0.000 0.248 7 K C -1.083 175.586 176.600 0.115 0.000 0.955 7 K CA -1.101 55.250 56.287 0.107 0.000 0.816 7 K CB 2.288 34.838 32.500 0.083 0.000 1.250 7 K HN 0.318 nan 8.250 nan 0.000 0.434 8 V N -1.985 117.972 119.914 0.072 0.000 3.040 8 V HA 0.520 4.636 4.120 -0.007 0.000 0.312 8 V C -1.134 174.975 176.094 0.025 0.000 1.115 8 V CA -1.076 61.251 62.300 0.045 0.000 0.998 8 V CB 2.091 33.870 31.823 -0.072 0.000 1.042 8 V HN 0.581 nan 8.190 nan 0.000 0.433 9 D N 2.524 122.956 120.400 0.053 0.000 2.177 9 D HA 0.614 5.250 4.640 -0.007 0.000 0.247 9 D C -0.500 175.828 176.300 0.046 0.000 1.063 9 D CA 0.072 54.098 54.000 0.044 0.000 0.867 9 D CB 2.049 42.931 40.800 0.138 0.000 1.168 9 D HN 0.555 nan 8.370 nan 0.000 0.445 10 L N 2.424 123.586 121.223 -0.102 0.000 2.307 10 L HA 0.400 4.736 4.340 -0.007 0.000 0.284 10 L C -0.662 176.049 176.870 -0.264 0.000 1.023 10 L CA -0.831 53.960 54.840 -0.083 0.000 0.810 10 L CB 0.662 42.667 42.059 -0.090 0.000 1.231 10 L HN 0.266 nan 8.230 nan 0.000 0.423 11 Y N 0.137 120.367 120.300 -0.116 0.000 2.587 11 Y HA 0.315 4.861 4.550 -0.007 0.000 0.337 11 Y C 0.215 176.032 175.900 -0.138 0.000 1.065 11 Y CA -1.050 56.964 58.100 -0.142 0.000 1.126 11 Y CB 1.396 39.747 38.460 -0.182 0.000 1.279 11 Y HN 0.623 nan 8.280 nan 0.000 0.489 12 D N -1.127 119.261 120.400 -0.020 0.000 2.478 12 D HA 0.055 4.691 4.640 -0.007 0.000 0.269 12 D C 0.308 176.582 176.300 -0.042 0.000 1.232 12 D CA -0.491 53.479 54.000 -0.050 0.000 1.059 12 D CB 0.341 41.095 40.800 -0.077 0.000 1.104 12 D HN 0.589 nan 8.370 nan 0.000 0.566 13 D N -1.638 118.747 120.400 -0.024 0.000 2.352 13 D HA -0.077 4.559 4.640 -0.007 0.000 0.232 13 D C 0.918 177.245 176.300 0.045 0.000 1.055 13 D CA 0.257 54.269 54.000 0.019 0.000 0.891 13 D CB -0.222 40.600 40.800 0.036 0.000 0.897 13 D HN 0.350 nan 8.370 nan 0.000 0.529 14 R N -0.721 119.757 120.500 -0.036 0.000 2.397 14 R HA 0.331 4.667 4.340 -0.007 0.000 0.241 14 R C 1.052 177.139 176.300 -0.355 0.000 0.914 14 R CA 0.359 56.443 56.100 -0.026 0.000 1.071 14 R CB 0.597 30.892 30.300 -0.008 0.000 1.116 14 R HN 0.215 nan 8.270 nan 0.000 0.524 15 G N 1.317 109.707 108.800 -0.684 0.000 2.137 15 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.237 15 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.237 15 G C -0.528 174.119 174.900 -0.422 0.000 1.002 15 G CA -0.334 43.974 45.100 -1.320 0.000 0.702 15 G HN 0.236 nan 8.290 nan 0.000 0.515 16 N N -0.204 118.407 118.700 -0.148 0.000 2.443 16 N HA 0.523 5.259 4.740 -0.007 0.000 0.295 16 N C 0.200 175.672 175.510 -0.063 0.000 1.076 16 N CA -0.706 52.324 53.050 -0.033 0.000 0.919 16 N CB 1.734 40.176 38.487 -0.075 0.000 1.176 16 N HN 0.269 nan 8.380 nan 0.000 0.487 17 L N 2.292 123.373 121.223 -0.237 0.000 2.540 17 L HA -0.017 4.319 4.340 -0.007 0.000 0.276 17 L C 0.698 177.323 176.870 -0.410 0.000 1.212 17 L CA 0.566 54.988 54.840 -0.696 0.000 0.893 17 L CB 0.519 42.280 42.059 -0.497 0.000 1.138 17 L HN 0.403 nan 8.230 nan 0.000 0.491 18 V N 2.457 122.124 119.914 -0.411 0.000 2.806 18 V HA 0.312 4.428 4.120 -0.007 0.000 0.239 18 V C 0.046 176.016 176.094 -0.207 0.000 1.113 18 V CA 0.455 62.613 62.300 -0.236 0.000 1.137 18 V CB 0.171 31.882 31.823 -0.186 0.000 0.865 18 V HN 0.839 nan 8.190 nan 0.000 0.482 19 E N 0.311 120.374 120.200 -0.227 0.000 2.321 19 E HA 0.364 4.710 4.350 -0.007 0.000 0.281 19 E C -0.861 175.648 176.600 -0.152 0.000 0.910 19 E CA -0.510 55.798 56.400 -0.154 0.000 0.770 19 E CB 1.648 31.285 29.700 -0.104 0.000 1.225 19 E HN 0.596 nan 8.360 nan 0.000 0.417 20 E N 3.424 123.558 120.200 -0.109 0.000 2.250 20 E HA 0.350 4.696 4.350 -0.007 0.000 0.269 20 E C -0.591 175.990 176.600 -0.031 0.000 1.018 20 E CA -0.752 55.604 56.400 -0.073 0.000 0.873 20 E CB 0.856 30.526 29.700 -0.050 0.000 1.134 20 E HN 0.274 nan 8.360 nan 0.000 0.403 21 Q N -0.380 119.419 119.800 -0.002 0.000 2.443 21 Q HA -0.132 4.204 4.340 -0.007 0.000 0.337 21 Q C -0.991 175.019 176.000 0.016 0.000 1.401 21 Q CA 0.549 56.365 55.803 0.021 0.000 0.943 21 Q CB -1.848 26.905 28.738 0.025 0.000 1.177 21 Q HN 0.480 nan 8.270 nan 0.000 0.394 22 V N 1.371 121.291 119.914 0.010 0.000 2.465 22 V HA 0.268 4.384 4.120 -0.007 0.000 0.279 22 V C -1.732 174.382 176.094 0.034 0.000 1.045 22 V CA -1.491 60.815 62.300 0.010 0.000 0.938 22 V CB 1.448 33.266 31.823 -0.008 0.000 0.986 22 V HN 0.169 nan 8.190 nan 0.000 0.467 23 P HA 0.007 nan 4.420 nan 0.000 0.266 23 P C 0.674 178.023 177.300 0.083 0.000 1.195 23 P CA -0.110 63.031 63.100 0.070 0.000 0.768 23 P CB 0.598 32.334 31.700 0.060 0.000 0.838 24 L N 4.536 125.833 121.223 0.123 0.000 2.043 24 L HA -0.206 4.130 4.340 -0.007 0.000 0.212 24 L C 1.647 178.602 176.870 0.141 0.000 1.075 24 L CA 2.031 56.953 54.840 0.136 0.000 0.752 24 L CB -1.101 41.072 42.059 0.190 0.000 0.891 24 L HN 0.394 nan 8.230 nan 0.000 0.432 25 E N -0.744 119.557 120.200 0.167 0.000 2.409 25 E HA -0.080 4.266 4.350 -0.007 0.000 0.198 25 E C 2.068 178.708 176.600 0.065 0.000 1.024 25 E CA 0.579 57.064 56.400 0.141 0.000 0.861 25 E CB -0.197 29.587 29.700 0.140 0.000 0.788 25 E HN 0.656 nan 8.360 nan 0.000 0.521 26 A N 0.573 123.422 122.820 0.049 0.000 2.125 26 A HA -0.093 4.223 4.320 -0.007 0.000 0.219 26 A C 1.861 179.450 177.584 0.007 0.000 1.156 26 A CA 0.790 52.839 52.037 0.020 0.000 0.671 26 A CB -0.177 18.831 19.000 0.014 0.000 0.794 26 A HN 0.195 nan 8.150 nan 0.000 0.459 27 L N -0.444 120.790 121.223 0.018 0.000 2.607 27 L HA 0.114 4.450 4.340 -0.007 0.000 0.228 27 L C 1.122 177.985 176.870 -0.011 0.000 1.123 27 L CA -0.178 54.664 54.840 0.004 0.000 0.890 27 L CB 0.101 42.166 42.059 0.011 0.000 1.103 27 L HN 0.307 nan 8.230 nan 0.000 0.468 28 S N 0.457 116.146 115.700 -0.019 0.000 2.549 28 S HA 0.135 4.601 4.470 -0.007 0.000 0.279 28 S C -1.355 173.115 174.600 -0.217 0.000 1.321 28 S CA -1.174 56.958 58.200 -0.113 0.000 1.054 28 S CB 1.072 64.219 63.200 -0.087 0.000 0.899 28 S HN -0.054 nan 8.310 nan 0.000 0.497 29 P HA -0.112 nan 4.420 nan 0.000 0.217 29 P C 1.013 178.118 177.300 -0.325 0.000 1.148 29 P CA 1.230 64.122 63.100 -0.347 0.000 0.834 29 P CB 0.025 31.451 31.700 -0.456 0.000 0.783 30 L N -1.993 118.969 121.223 -0.434 0.000 2.376 30 L HA -0.038 4.298 4.340 -0.007 0.000 0.219 30 L C 2.087 178.881 176.870 -0.127 0.000 1.133 30 L CA 0.963 55.656 54.840 -0.245 0.000 0.816 30 L CB -0.295 41.640 42.059 -0.207 0.000 0.933 30 L HN -0.038 nan 8.230 nan 0.000 0.449 31 R N -1.669 118.762 120.500 -0.115 0.000 2.412 31 R HA 0.168 4.504 4.340 -0.007 0.000 0.212 31 R C 0.569 176.841 176.300 -0.047 0.000 0.878 31 R CA -0.028 56.037 56.100 -0.058 0.000 1.022 31 R CB -0.363 29.915 30.300 -0.037 0.000 1.265 31 R HN 0.119 nan 8.270 nan 0.000 0.620 32 N N 3.461 122.128 118.700 -0.055 0.000 2.411 32 N HA 0.074 4.810 4.740 -0.007 0.000 0.259 32 N C -1.955 173.540 175.510 -0.025 0.000 1.103 32 N CA -1.392 51.639 53.050 -0.033 0.000 0.954 32 N CB 1.932 40.399 38.487 -0.032 0.000 1.085 32 N HN -0.158 nan 8.380 nan 0.000 0.485 33 P HA -0.006 nan 4.420 nan 0.000 0.221 33 P C 0.777 178.076 177.300 -0.002 0.000 1.150 33 P CA 0.770 63.865 63.100 -0.009 0.000 0.800 33 P CB 0.253 31.950 31.700 -0.004 0.000 0.787 34 A N -0.389 122.440 122.820 0.014 0.000 1.897 34 A HA -0.118 4.198 4.320 -0.007 0.000 0.215 34 A C 2.173 179.772 177.584 0.024 0.000 1.181 34 A CA 1.112 53.169 52.037 0.033 0.000 0.620 34 A CB -1.482 17.571 19.000 0.087 0.000 0.821 34 A HN 0.096 nan 8.150 nan 0.000 0.443 35 I N -0.316 120.259 120.570 0.008 0.000 2.226 35 I HA -0.280 3.886 4.170 -0.007 0.000 0.245 35 I C 2.534 178.643 176.117 -0.013 0.000 1.100 35 I CA 1.856 63.153 61.300 -0.006 0.000 1.374 35 I CB -0.279 37.699 38.000 -0.038 0.000 1.057 35 I HN 0.407 nan 8.210 nan 0.000 0.413 36 K N 0.718 121.105 120.400 -0.023 0.000 2.032 36 K HA -0.244 4.072 4.320 -0.007 0.000 0.209 36 K C 2.364 178.959 176.600 -0.008 0.000 1.048 36 K CA 2.044 58.318 56.287 -0.022 0.000 0.927 36 K CB -0.163 32.323 32.500 -0.023 0.000 0.712 36 K HN 0.140 nan 8.250 nan 0.000 0.441 37 S N 0.349 116.045 115.700 -0.006 0.000 2.383 37 S HA -0.085 4.381 4.470 -0.007 0.000 0.227 37 S C 1.931 176.553 174.600 0.037 0.000 1.026 37 S CA 1.070 59.264 58.200 -0.011 0.000 0.981 37 S CB -0.250 62.925 63.200 -0.042 0.000 0.818 37 S HN 0.366 nan 8.310 nan 0.000 0.472 38 I N 0.905 121.520 120.570 0.075 0.000 2.252 38 I HA -0.119 4.047 4.170 -0.007 0.000 0.245 38 I C 2.263 178.461 176.117 0.134 0.000 1.102 38 I CA 0.926 62.346 61.300 0.201 0.000 1.385 38 I CB -0.301 37.794 38.000 0.158 0.000 1.064 38 I HN 0.199 nan 8.210 nan 0.000 0.414 39 V N 0.296 120.227 119.914 0.030 0.000 2.307 39 V HA -0.269 3.847 4.120 -0.007 0.000 0.245 39 V C 2.394 178.461 176.094 -0.045 0.000 1.045 39 V CA 1.702 63.984 62.300 -0.030 0.000 1.024 39 V CB -0.732 31.064 31.823 -0.044 0.000 0.651 39 V HN 0.458 nan 8.190 nan 0.000 0.449 40 Q N 0.148 119.928 119.800 -0.034 0.000 2.135 40 Q HA -0.161 4.176 4.340 -0.007 0.000 0.204 40 Q C 2.385 178.334 176.000 -0.085 0.000 0.981 40 Q CA 1.722 57.475 55.803 -0.083 0.000 0.856 40 Q CB -0.557 28.150 28.738 -0.052 0.000 0.902 40 Q HN 0.727 nan 8.270 nan 0.000 0.425 41 G N 1.401 110.239 108.800 0.063 0.000 2.421 41 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.216 41 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.216 41 G C 1.430 176.492 174.900 0.271 0.000 1.171 41 G CA 0.501 45.747 45.100 0.244 0.000 0.775 41 G HN 0.165 nan 8.290 nan 0.000 0.543 42 I N 1.034 121.643 120.570 0.065 0.000 2.208 42 I HA -0.137 4.029 4.170 -0.007 0.000 0.245 42 I C 2.630 178.685 176.117 -0.102 0.000 1.097 42 I CA 1.347 62.562 61.300 -0.142 0.000 1.363 42 I CB -0.809 37.037 38.000 -0.256 0.000 1.051 42 I HN 0.245 nan 8.210 nan 0.000 0.413 43 K N 0.569 120.863 120.400 -0.176 0.000 2.097 43 K HA -0.158 4.158 4.320 -0.007 0.000 0.206 43 K C 1.899 178.296 176.600 -0.339 0.000 1.049 43 K CA 1.308 57.438 56.287 -0.262 0.000 0.933 43 K CB -0.124 32.142 32.500 -0.390 0.000 0.717 43 K HN 0.436 nan 8.250 nan 0.000 0.442 44 R N 0.090 120.369 120.500 -0.368 0.000 2.397 44 R HA 0.134 4.470 4.340 -0.007 0.000 0.241 44 R C -0.314 175.989 176.300 0.005 0.000 0.914 44 R CA 0.024 55.937 56.100 -0.312 0.000 1.071 44 R CB 0.400 30.476 30.300 -0.373 0.000 1.116 44 R HN -0.188 nan 8.270 nan 0.000 0.524 45 T N 1.443 116.020 114.554 0.038 0.000 2.837 45 T HA 0.472 4.818 4.350 -0.007 0.000 0.285 45 T C -0.758 173.980 174.700 0.064 0.000 0.984 45 T CA -0.319 61.770 62.100 -0.017 0.000 1.049 45 T CB 2.123 70.908 68.868 -0.139 0.000 0.947 45 T HN -0.053 nan 8.240 nan 0.000 0.472 46 V N 1.760 121.667 119.914 -0.012 0.000 2.760 46 V HA 0.721 4.837 4.120 -0.007 0.000 0.309 46 V C -0.223 175.863 176.094 -0.014 0.000 1.077 46 V CA -1.275 61.069 62.300 0.074 0.000 0.910 46 V CB 1.956 33.818 31.823 0.064 0.000 1.008 46 V HN 1.064 nan 8.190 nan 0.000 0.424 47 A N 3.893 126.763 122.820 0.083 0.000 2.289 47 A HA 0.774 5.090 4.320 -0.007 0.000 0.298 47 A C -0.558 176.989 177.584 -0.062 0.000 1.208 47 A CA -0.388 51.662 52.037 0.022 0.000 0.845 47 A CB 0.831 19.915 19.000 0.140 0.000 1.125 47 A HN 0.748 nan 8.150 nan 0.000 0.517 48 V N 3.643 123.460 119.914 -0.161 0.000 2.384 48 V HA 0.232 4.348 4.120 -0.007 0.000 0.287 48 V C 0.006 175.982 176.094 -0.197 0.000 1.020 48 V CA -0.765 61.368 62.300 -0.279 0.000 0.850 48 V CB 1.443 32.890 31.823 -0.627 0.000 0.987 48 V HN 0.883 nan 8.190 nan 0.000 0.436 49 N N 4.695 123.312 118.700 -0.137 0.000 2.767 49 N HA 0.307 5.043 4.740 -0.007 0.000 0.238 49 N C 0.836 176.301 175.510 -0.075 0.000 1.083 49 N CA -0.157 52.846 53.050 -0.079 0.000 0.964 49 N CB 0.626 39.088 38.487 -0.041 0.000 1.252 49 N HN 0.652 nan 8.380 nan 0.000 0.512 50 L N 1.098 122.277 121.223 -0.074 0.000 2.042 50 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 50 L C 2.179 179.052 176.870 0.004 0.000 1.076 50 L CA 1.204 56.030 54.840 -0.024 0.000 0.749 50 L CB -0.187 41.883 42.059 0.018 0.000 0.893 50 L HN 0.586 nan 8.230 nan 0.000 0.432 51 E N 0.422 120.622 120.200 0.000 0.000 2.077 51 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 51 E C 2.199 178.798 176.600 -0.000 0.000 0.989 51 E CA 1.239 57.642 56.400 0.005 0.000 0.800 51 E CB -0.176 29.527 29.700 0.004 0.000 0.746 51 E HN 0.440 nan 8.360 nan 0.000 0.452 52 G N 1.283 110.079 108.800 -0.006 0.000 2.418 52 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.217 52 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.217 52 G C 1.597 176.496 174.900 -0.002 0.000 1.158 52 G CA 0.968 46.066 45.100 -0.004 0.000 0.771 52 G HN 0.267 nan 8.290 nan 0.000 0.545 53 I N 0.480 121.048 120.570 -0.004 0.000 2.163 53 I HA -0.178 3.988 4.170 -0.007 0.000 0.243 53 I C 2.654 178.775 176.117 0.007 0.000 1.085 53 I CA 1.658 62.962 61.300 0.007 0.000 1.347 53 I CB -0.224 37.786 38.000 0.017 0.000 1.044 53 I HN 0.294 nan 8.210 nan 0.000 0.408 54 E N 1.079 121.282 120.200 0.005 0.000 2.077 54 E HA -0.236 4.110 4.350 -0.007 0.000 0.193 54 E C 1.898 178.488 176.600 -0.017 0.000 0.989 54 E CA 1.299 57.692 56.400 -0.011 0.000 0.800 54 E CB 0.073 29.770 29.700 -0.006 0.000 0.746 54 E HN 0.436 nan 8.360 nan 0.000 0.452 55 N N 0.522 119.217 118.700 -0.008 0.000 2.188 55 N HA -0.109 4.627 4.740 -0.007 0.000 0.184 55 N C 1.627 177.133 175.510 -0.006 0.000 1.018 55 N CA 1.227 54.272 53.050 -0.008 0.000 0.858 55 N CB -0.425 38.061 38.487 -0.003 0.000 0.989 55 N HN 0.241 nan 8.380 nan 0.000 0.426 56 A N 1.161 123.981 122.820 -0.001 0.000 1.902 56 A HA -0.058 4.258 4.320 -0.007 0.000 0.217 56 A C 2.371 179.955 177.584 0.000 0.000 1.181 56 A CA 0.929 52.968 52.037 0.004 0.000 0.623 56 A CB -0.718 18.288 19.000 0.010 0.000 0.818 56 A HN 0.203 nan 8.150 nan 0.000 0.443 57 L N -0.059 121.160 121.223 -0.006 0.000 2.027 57 L HA -0.221 4.115 4.340 -0.007 0.000 0.206 57 L C 2.681 179.538 176.870 -0.022 0.000 1.074 57 L CA 1.968 56.799 54.840 -0.014 0.000 0.745 57 L CB -0.430 41.613 42.059 -0.028 0.000 0.898 57 L HN 0.612 nan 8.230 nan 0.000 0.433 58 K N -0.262 120.120 120.400 -0.029 0.000 2.283 58 K HA -0.123 4.193 4.320 -0.007 0.000 0.202 58 K C 1.626 178.215 176.600 -0.018 0.000 1.048 58 K CA 1.742 58.011 56.287 -0.031 0.000 0.948 58 K CB -0.407 32.072 32.500 -0.035 0.000 0.742 58 K HN 0.367 nan 8.250 nan 0.000 0.458 59 T N -3.402 111.146 114.554 -0.011 0.000 3.040 59 T HA 0.401 4.747 4.350 -0.007 0.000 0.250 59 T C 1.085 175.784 174.700 -0.001 0.000 1.058 59 T CA 0.128 62.225 62.100 -0.005 0.000 0.988 59 T CB 0.257 69.124 68.868 -0.002 0.000 0.993 59 T HN 0.386 nan 8.240 nan 0.000 0.519 60 A N 1.094 123.914 122.820 -0.001 0.000 2.826 60 A HA -0.203 4.113 4.320 -0.007 0.000 0.274 60 A C 0.398 177.987 177.584 0.008 0.000 1.443 60 A CA 1.117 53.157 52.037 0.005 0.000 0.833 60 A CB -2.550 16.453 19.000 0.005 0.000 1.023 60 A HN 0.669 nan 8.150 nan 0.000 0.600 61 K N 0.316 120.721 120.400 0.009 0.000 2.184 61 K HA 0.437 4.753 4.320 -0.007 0.000 0.259 61 K C 0.029 176.639 176.600 0.017 0.000 1.119 61 K CA 0.407 56.701 56.287 0.012 0.000 0.991 61 K CB 0.655 33.161 32.500 0.010 0.000 1.522 61 K HN 0.809 nan 8.250 nan 0.000 0.405 62 V N -2.077 117.849 119.914 0.020 0.000 2.962 62 V HA 0.856 4.972 4.120 -0.007 0.000 0.313 62 V C 0.686 176.799 176.094 0.031 0.000 1.099 62 V CA -0.408 61.908 62.300 0.027 0.000 0.971 62 V CB 1.549 33.389 31.823 0.028 0.000 1.028 62 V HN 0.737 nan 8.190 nan 0.000 0.430 63 G N 0.004 108.828 108.800 0.040 0.000 2.157 63 G HA2 0.410 4.366 3.960 -0.007 0.000 0.239 63 G HA3 0.410 4.366 3.960 -0.007 0.000 0.239 63 G C 1.249 176.174 174.900 0.042 0.000 0.982 63 G CA 0.277 45.403 45.100 0.045 0.000 0.650 63 G HN 3.083 nan 8.290 nan 0.000 0.527 64 G N -1.500 107.323 108.800 0.039 0.000 2.354 64 G HA2 0.432 4.388 3.960 -0.007 0.000 0.582 64 G HA3 0.432 4.388 3.960 -0.007 0.000 0.582 64 G C -2.889 172.028 174.900 0.028 0.000 1.316 64 G CA -0.087 45.034 45.100 0.035 0.000 0.995 64 G HN 0.674 nan 8.290 nan 0.000 0.573 65 P HA 0.394 nan 4.420 nan 0.000 0.261 65 P C 0.842 178.153 177.300 0.019 0.000 1.183 65 P CA 2.041 65.155 63.100 0.023 0.000 0.761 65 P CB 1.009 32.722 31.700 0.022 0.000 0.785 66 A N 1.489 124.319 122.820 0.018 0.000 3.153 66 A HA -0.241 4.075 4.320 -0.007 0.000 0.265 66 A C 0.699 178.291 177.584 0.014 0.000 1.212 66 A CA 0.969 53.015 52.037 0.015 0.000 1.018 66 A CB -2.441 16.567 19.000 0.013 0.000 1.130 66 A HN 0.562 nan 8.150 nan 0.000 0.873 67 C N -0.112 119.198 119.300 0.016 0.000 2.539 67 C HA 0.692 5.148 4.460 -0.007 0.000 0.392 67 C C 0.562 175.560 174.990 0.014 0.000 1.269 67 C CA 0.382 59.409 59.018 0.015 0.000 2.250 67 C CB 0.936 28.688 27.740 0.019 0.000 2.584 67 C HN 0.742 nan 8.230 nan 0.000 0.589 68 K N 1.940 122.347 120.400 0.012 0.000 2.557 68 K HA 0.592 4.908 4.320 -0.007 0.000 0.261 68 K C -1.877 174.729 176.600 0.010 0.000 0.932 68 K CA -0.495 55.799 56.287 0.011 0.000 0.829 68 K CB 1.027 33.532 32.500 0.008 0.000 1.358 68 K HN 0.692 nan 8.250 nan 0.000 0.430 69 I N 5.029 125.606 120.570 0.010 0.000 2.405 69 I HA 0.271 4.437 4.170 -0.007 0.000 0.280 69 I C 0.075 176.196 176.117 0.007 0.000 1.027 69 I CA -0.710 60.596 61.300 0.010 0.000 1.161 69 I CB 1.350 39.357 38.000 0.012 0.000 1.300 69 I HN 0.518 nan 8.210 nan 0.000 0.463 70 M N 4.451 124.055 119.600 0.006 0.000 2.250 70 M HA 0.139 4.615 4.480 -0.007 0.000 0.337 70 M C 1.420 177.722 176.300 0.004 0.000 1.161 70 M CA 1.126 56.429 55.300 0.004 0.000 1.088 70 M CB 0.220 32.822 32.600 0.003 0.000 1.639 70 M HN 0.957 nan 8.290 nan 0.000 0.447 71 G N 1.664 110.465 108.800 0.002 0.000 2.217 71 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.246 71 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.246 71 G C 0.860 175.763 174.900 0.005 0.000 0.990 71 G CA -0.270 44.831 45.100 0.002 0.000 0.627 71 G HN 0.631 nan 8.290 nan 0.000 0.522 72 R N 0.759 121.263 120.500 0.007 0.000 2.359 72 R HA 0.232 4.568 4.340 -0.007 0.000 0.231 72 R C 0.402 176.706 176.300 0.006 0.000 0.913 72 R CA 0.132 56.239 56.100 0.011 0.000 1.075 72 R CB 0.130 30.439 30.300 0.015 0.000 1.087 72 R HN 0.565 nan 8.270 nan 0.000 0.515 73 E N 0.896 121.096 120.200 0.000 0.000 2.413 73 E HA 0.129 4.475 4.350 -0.007 0.000 0.263 73 E C -0.419 176.173 176.600 -0.013 0.000 1.015 73 E CA 0.561 56.957 56.400 -0.007 0.000 0.916 73 E CB 0.522 30.216 29.700 -0.010 0.000 0.947 73 E HN 0.013 nan 8.360 nan 0.000 0.440 74 L N 2.345 123.553 121.223 -0.026 0.000 2.439 74 L HA 0.313 4.649 4.340 -0.007 0.000 0.270 74 L C -0.926 175.898 176.870 -0.077 0.000 0.972 74 L CA -0.919 53.895 54.840 -0.044 0.000 0.836 74 L CB 1.912 43.945 42.059 -0.043 0.000 1.255 74 L HN 0.412 nan 8.230 nan 0.000 0.404 75 D N 4.732 125.077 120.400 -0.092 0.000 2.467 75 D HA 0.492 5.128 4.640 -0.007 0.000 0.220 75 D C -1.052 175.123 176.300 -0.209 0.000 1.103 75 D CA 0.043 53.975 54.000 -0.113 0.000 0.886 75 D CB 0.613 41.368 40.800 -0.075 0.000 1.025 75 D HN 0.296 nan 8.370 nan 0.000 0.514 76 L N 2.580 123.622 121.223 -0.302 0.000 2.365 76 L HA 0.340 4.676 4.340 -0.007 0.000 0.273 76 L C 0.099 176.688 176.870 -0.469 0.000 1.000 76 L CA -1.028 53.426 54.840 -0.644 0.000 0.819 76 L CB 2.034 43.569 42.059 -0.873 0.000 1.284 76 L HN 0.172 nan 8.230 nan 0.000 0.418 77 D N 2.784 122.916 120.400 -0.447 0.000 2.713 77 D HA 0.198 4.834 4.640 -0.007 0.000 0.229 77 D C 1.025 177.441 176.300 0.193 0.000 1.136 77 D CA 0.138 54.107 54.000 -0.051 0.000 1.010 77 D CB 0.257 41.104 40.800 0.079 0.000 1.084 77 D HN 0.412 nan 8.370 nan 0.000 0.495 78 I N 0.372 121.010 120.570 0.113 0.000 2.202 78 I HA -0.228 3.938 4.170 -0.007 0.000 0.242 78 I C 2.216 178.448 176.117 0.192 0.000 1.091 78 I CA 0.506 61.968 61.300 0.269 0.000 1.368 78 I CB 0.112 38.206 38.000 0.157 0.000 1.058 78 I HN 0.158 nan 8.210 nan 0.000 0.410 79 V N 0.968 120.949 119.914 0.112 0.000 2.407 79 V HA -0.202 3.914 4.120 -0.007 0.000 0.248 79 V C 2.528 178.673 176.094 0.086 0.000 1.055 79 V CA 2.119 64.469 62.300 0.085 0.000 1.049 79 V CB -1.287 30.567 31.823 0.052 0.000 0.662 79 V HN 0.583 nan 8.190 nan 0.000 0.455 80 G N -0.092 108.764 108.800 0.094 0.000 2.443 80 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.219 80 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.219 80 G C 1.077 176.034 174.900 0.095 0.000 1.131 80 G CA 0.566 45.717 45.100 0.085 0.000 0.775 80 G HN 0.556 nan 8.290 nan 0.000 0.547 81 N N 0.581 119.363 118.700 0.137 0.000 2.321 81 N HA 0.259 4.995 4.740 -0.007 0.000 0.242 81 N C 1.834 177.386 175.510 0.070 0.000 1.141 81 N CA 0.426 53.530 53.050 0.090 0.000 0.864 81 N CB 0.934 39.469 38.487 0.079 0.000 1.100 81 N HN 0.248 nan 8.380 nan 0.000 0.510 82 A N 1.132 124.003 122.820 0.086 0.000 1.933 82 A HA -0.145 4.171 4.320 -0.007 0.000 0.218 82 A C 2.091 179.716 177.584 0.068 0.000 1.175 82 A CA 1.139 53.234 52.037 0.097 0.000 0.628 82 A CB -0.050 19.006 19.000 0.092 0.000 0.814 82 A HN 0.184 nan 8.150 nan 0.000 0.444 83 E N -0.426 119.796 120.200 0.037 0.000 2.047 83 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 83 E C 2.370 178.964 176.600 -0.010 0.000 0.987 83 E CA 1.317 57.727 56.400 0.016 0.000 0.799 83 E CB -0.415 29.289 29.700 0.006 0.000 0.752 83 E HN 0.587 nan 8.360 nan 0.000 0.449 84 S N 0.614 116.296 115.700 -0.030 0.000 2.368 84 S HA -0.101 4.365 4.470 -0.007 0.000 0.224 84 S C 2.135 176.682 174.600 -0.089 0.000 1.029 84 S CA 0.684 58.844 58.200 -0.067 0.000 0.988 84 S CB -0.177 62.966 63.200 -0.095 0.000 0.838 84 S HN 0.148 nan 8.310 nan 0.000 0.462 85 I N 1.651 122.180 120.570 -0.068 0.000 2.179 85 I HA -0.161 4.005 4.170 -0.007 0.000 0.242 85 I C 2.852 178.883 176.117 -0.144 0.000 1.088 85 I CA 1.163 62.413 61.300 -0.084 0.000 1.357 85 I CB -0.569 37.450 38.000 0.031 0.000 1.051 85 I HN 0.396 nan 8.210 nan 0.000 0.409 86 A N 0.714 123.516 122.820 -0.029 0.000 1.908 86 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 86 A C 2.524 180.032 177.584 -0.127 0.000 1.181 86 A CA 1.962 53.973 52.037 -0.043 0.000 0.627 86 A CB -0.830 18.241 19.000 0.118 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.445 87 A N -0.291 122.475 122.820 -0.090 0.000 1.930 87 A HA 0.210 4.526 4.320 -0.007 0.000 0.217 87 A C 2.478 179.984 177.584 -0.130 0.000 1.175 87 A CA 1.918 53.901 52.037 -0.090 0.000 0.627 87 A CB -0.920 18.041 19.000 -0.064 0.000 0.815 87 A HN 1.041 nan 8.150 nan 0.000 0.443 88 A N -0.187 122.537 122.820 -0.159 0.000 1.930 88 A HA 0.207 4.523 4.320 -0.007 0.000 0.217 88 A C 2.454 179.899 177.584 -0.231 0.000 1.175 88 A CA 1.898 53.832 52.037 -0.171 0.000 0.627 88 A CB -0.853 18.046 19.000 -0.168 0.000 0.815 88 A HN 0.970 nan 8.150 nan 0.000 0.443 89 A N -0.136 122.459 122.820 -0.375 0.000 1.898 89 A HA -0.127 4.189 4.320 -0.007 0.000 0.216 89 A C 2.117 179.526 177.584 -0.292 0.000 1.181 89 A CA 1.863 53.590 52.037 -0.517 0.000 0.620 89 A CB -0.449 17.797 19.000 -1.257 0.000 0.819 89 A HN 0.536 nan 8.150 nan 0.000 0.442 90 K N 0.008 120.286 120.400 -0.205 0.000 2.063 90 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 90 K C 1.865 178.417 176.600 -0.081 0.000 1.048 90 K CA 1.708 57.937 56.287 -0.097 0.000 0.928 90 K CB -0.210 32.254 32.500 -0.060 0.000 0.713 90 K HN 0.611 nan 8.250 nan 0.000 0.442 91 E N 0.180 120.324 120.200 -0.094 0.000 2.097 91 E HA -0.237 4.109 4.350 -0.007 0.000 0.196 91 E C 2.077 178.636 176.600 -0.069 0.000 1.000 91 E CA 1.685 58.041 56.400 -0.074 0.000 0.804 91 E CB -0.144 29.510 29.700 -0.077 0.000 0.740 91 E HN 0.466 nan 8.360 nan 0.000 0.454 92 M N 0.026 119.572 119.600 -0.088 0.000 2.288 92 M HA -0.061 4.415 4.480 -0.007 0.000 0.266 92 M C 2.274 178.541 176.300 -0.054 0.000 1.072 92 M CA 0.998 56.254 55.300 -0.072 0.000 1.132 92 M CB -0.048 32.498 32.600 -0.090 0.000 1.386 92 M HN 0.075 nan 8.290 nan 0.000 0.432 93 I N 0.116 120.656 120.570 -0.051 0.000 2.286 93 I HA -0.189 3.977 4.170 -0.007 0.000 0.245 93 I C 1.565 177.675 176.117 -0.011 0.000 1.104 93 I CA 0.418 61.707 61.300 -0.017 0.000 1.397 93 I CB -0.350 37.657 38.000 0.012 0.000 1.072 93 I HN 0.374 nan 8.210 nan 0.000 0.417 94 Q N 0.889 120.679 119.800 -0.017 0.000 2.474 94 Q HA 0.045 4.381 4.340 -0.007 0.000 0.256 94 Q C 0.732 176.722 176.000 -0.016 0.000 1.048 94 Q CA -0.060 55.737 55.803 -0.010 0.000 0.922 94 Q CB 1.236 29.964 28.738 -0.015 0.000 1.288 94 Q HN 0.038 nan 8.270 nan 0.000 0.484 95 V N 0.887 120.795 119.914 -0.010 0.000 2.436 95 V HA 0.013 4.129 4.120 -0.007 0.000 0.240 95 V C 1.026 177.111 176.094 -0.015 0.000 1.040 95 V CA 1.664 63.955 62.300 -0.015 0.000 1.052 95 V CB 0.201 32.017 31.823 -0.012 0.000 0.707 95 V HN 1.054 nan 8.190 nan 0.000 0.469 96 T N -1.977 112.570 114.554 -0.011 0.000 2.916 96 T HA 0.578 4.924 4.350 -0.007 0.000 0.292 96 T C -0.669 174.023 174.700 -0.013 0.000 1.055 96 T CA -0.607 61.486 62.100 -0.013 0.000 1.009 96 T CB 2.465 71.327 68.868 -0.010 0.000 1.118 96 T HN 0.098 nan 8.240 nan 0.000 0.497 97 E N 0.302 120.493 120.200 -0.016 0.000 2.442 97 E HA 0.159 4.505 4.350 -0.007 0.000 0.262 97 E C -0.124 176.468 176.600 -0.014 0.000 1.004 97 E CA 0.891 57.281 56.400 -0.017 0.000 0.928 97 E CB -0.198 29.491 29.700 -0.018 0.000 0.937 97 E HN 0.784 nan 8.360 nan 0.000 0.446 98 D N 0.971 121.362 120.400 -0.015 0.000 3.059 98 D HA -0.228 4.408 4.640 -0.007 0.000 0.220 98 D C -0.472 175.821 176.300 -0.011 0.000 1.169 98 D CA 1.379 55.371 54.000 -0.013 0.000 0.902 98 D CB -0.660 40.132 40.800 -0.014 0.000 1.116 98 D HN 0.665 nan 8.370 nan 0.000 0.417 99 D N 0.166 120.561 120.400 -0.008 0.000 2.348 99 D HA 0.112 4.748 4.640 -0.007 0.000 0.272 99 D C 1.093 177.391 176.300 -0.003 0.000 1.237 99 D CA 0.024 54.023 54.000 -0.002 0.000 1.042 99 D CB 0.224 41.027 40.800 0.004 0.000 1.117 99 D HN 0.080 nan 8.370 nan 0.000 0.548 100 D N -1.887 118.516 120.400 0.005 0.000 2.325 100 D HA -0.003 4.633 4.640 -0.007 0.000 0.234 100 D C -0.227 176.077 176.300 0.006 0.000 1.122 100 D CA -0.309 53.691 54.000 -0.001 0.000 0.850 100 D CB -1.072 39.728 40.800 -0.001 0.000 0.921 100 D HN 0.156 nan 8.370 nan 0.000 0.513 101 T N 1.570 116.131 114.554 0.012 0.000 2.916 101 T HA 0.145 4.491 4.350 -0.007 0.000 0.303 101 T C 0.066 174.767 174.700 0.002 0.000 1.025 101 T CA -0.129 61.982 62.100 0.018 0.000 1.142 101 T CB 0.433 69.311 68.868 0.016 0.000 0.947 101 T HN 0.140 nan 8.240 nan 0.000 0.544 102 N N 2.084 120.785 118.700 0.002 0.000 2.296 102 N HA 0.505 5.241 4.740 -0.007 0.000 0.294 102 N C -1.379 174.136 175.510 0.009 0.000 1.033 102 N CA -0.479 52.564 53.050 -0.012 0.000 0.839 102 N CB 2.304 40.766 38.487 -0.042 0.000 1.395 102 N HN 0.264 nan 8.380 nan 0.000 0.479 103 V N 1.343 121.267 119.914 0.018 0.000 2.447 103 V HA 0.343 4.459 4.120 -0.007 0.000 0.292 103 V C -0.319 175.796 176.094 0.036 0.000 1.021 103 V CA -0.664 61.670 62.300 0.056 0.000 0.850 103 V CB 1.937 33.812 31.823 0.087 0.000 1.005 103 V HN 0.631 nan 8.190 nan 0.000 0.426 104 E N 4.866 125.082 120.200 0.026 0.000 2.218 104 E HA 0.562 4.908 4.350 -0.007 0.000 0.263 104 E C -1.155 175.455 176.600 0.017 0.000 0.879 104 E CA -0.696 55.709 56.400 0.008 0.000 0.762 104 E CB 1.670 31.357 29.700 -0.021 0.000 1.166 104 E HN 0.620 nan 8.360 nan 0.000 0.415 105 L N 4.762 126.001 121.223 0.026 0.000 2.439 105 L HA 0.335 4.671 4.340 -0.007 0.000 0.269 105 L C -0.182 176.693 176.870 0.009 0.000 1.179 105 L CA -0.049 54.806 54.840 0.026 0.000 0.828 105 L CB 0.321 42.401 42.059 0.035 0.000 1.106 105 L HN 0.491 nan 8.230 nan 0.000 0.467 106 L N 1.049 122.275 121.223 0.006 0.000 2.393 106 L HA 0.534 4.870 4.340 -0.007 0.000 0.260 106 L C 0.613 177.487 176.870 0.006 0.000 1.002 106 L CA -0.752 54.089 54.840 0.002 0.000 0.818 106 L CB 1.882 43.939 42.059 -0.004 0.000 1.369 106 L HN 0.772 nan 8.230 nan 0.000 0.412 107 G N 0.835 109.640 108.800 0.007 0.000 2.295 107 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.287 107 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.287 107 G C 0.824 175.731 174.900 0.012 0.000 1.055 107 G CA 0.655 45.760 45.100 0.009 0.000 0.922 107 G HN 1.544 nan 8.290 nan 0.000 0.503 108 G N -1.196 107.612 108.800 0.013 0.000 2.356 108 G HA2 0.274 4.230 3.960 -0.007 0.000 0.296 108 G HA3 0.274 4.230 3.960 -0.007 0.000 0.296 108 G C 2.016 176.930 174.900 0.023 0.000 1.022 108 G CA 0.995 46.105 45.100 0.016 0.000 0.961 108 G HN 2.699 nan 8.290 nan 0.000 0.510 109 G N -1.252 107.562 108.800 0.024 0.000 2.175 109 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.244 109 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.244 109 G C 1.120 176.040 174.900 0.032 0.000 0.982 109 G CA 1.182 46.303 45.100 0.036 0.000 0.641 109 G HN 0.870 nan 8.290 nan 0.000 0.527 110 K N -0.728 119.684 120.400 0.019 0.000 2.228 110 K HA 0.150 4.466 4.320 -0.007 0.000 0.202 110 K C 1.297 177.895 176.600 -0.004 0.000 1.051 110 K CA 0.669 56.963 56.287 0.011 0.000 0.960 110 K CB 0.109 32.614 32.500 0.009 0.000 0.743 110 K HN 0.260 nan 8.250 nan 0.000 0.458 111 R N -0.879 119.616 120.500 -0.008 0.000 2.837 111 R HA 0.533 4.869 4.340 -0.007 0.000 0.271 111 R C -1.751 174.529 176.300 -0.034 0.000 0.993 111 R CA -0.553 55.528 56.100 -0.032 0.000 0.931 111 R CB 2.114 32.402 30.300 -0.020 0.000 1.206 111 R HN 0.050 nan 8.270 nan 0.000 0.474 112 A N 1.894 124.670 122.820 -0.074 0.000 2.422 112 A HA 0.569 4.885 4.320 -0.007 0.000 0.302 112 A C -1.469 176.072 177.584 -0.071 0.000 1.041 112 A CA -0.698 51.309 52.037 -0.050 0.000 0.708 112 A CB 1.170 20.156 19.000 -0.023 0.000 1.257 112 A HN 0.672 nan 8.150 nan 0.000 0.414 113 L N 2.936 124.128 121.223 -0.052 0.000 2.331 113 L HA 0.670 5.006 4.340 -0.007 0.000 0.278 113 L C -1.146 175.698 176.870 -0.044 0.000 1.106 113 L CA -0.223 54.567 54.840 -0.084 0.000 0.824 113 L CB 0.967 42.970 42.059 -0.094 0.000 1.142 113 L HN 0.446 nan 8.230 nan 0.000 0.443 114 V N 5.052 124.933 119.914 -0.056 0.000 2.577 114 V HA 0.373 4.489 4.120 -0.007 0.000 0.303 114 V C -0.717 175.370 176.094 -0.011 0.000 1.042 114 V CA -0.568 61.742 62.300 0.016 0.000 0.872 114 V CB 1.730 33.606 31.823 0.088 0.000 0.998 114 V HN 0.748 nan 8.190 nan 0.000 0.423 115 Q N 3.419 123.222 119.800 0.004 0.000 2.381 115 Q HA 0.513 4.849 4.340 -0.007 0.000 0.263 115 Q C -0.804 175.241 176.000 0.075 0.000 1.030 115 Q CA -0.585 55.225 55.803 0.012 0.000 0.772 115 Q CB 2.520 31.235 28.738 -0.039 0.000 1.232 115 Q HN 0.602 nan 8.270 nan 0.000 0.476 116 V N 4.837 124.842 119.914 0.152 0.000 2.715 116 V HA 0.126 4.242 4.120 -0.007 0.000 0.299 116 V C -1.766 174.491 176.094 0.270 0.000 1.054 116 V CA -1.201 61.233 62.300 0.224 0.000 1.077 116 V CB 0.372 32.407 31.823 0.353 0.000 0.972 116 V HN 0.625 nan 8.190 nan 0.000 0.484 117 P HA 0.096 nan 4.420 nan 0.000 0.268 117 P C 0.623 178.085 177.300 0.269 0.000 1.205 117 P CA 0.127 63.321 63.100 0.156 0.000 0.771 117 P CB 0.758 32.504 31.700 0.077 0.000 0.858 118 S N 2.685 118.517 115.700 0.220 0.000 2.400 118 S HA -0.187 4.279 4.470 -0.007 0.000 0.232 118 S C 2.009 176.767 174.600 0.265 0.000 1.025 118 S CA 1.709 60.074 58.200 0.275 0.000 0.993 118 S CB -0.724 62.548 63.200 0.120 0.000 0.808 118 S HN 0.668 nan 8.310 nan 0.000 0.478 119 A N 1.599 124.502 122.820 0.138 0.000 2.019 119 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 119 A C 2.104 179.703 177.584 0.026 0.000 1.164 119 A CA 1.120 53.201 52.037 0.074 0.000 0.644 119 A CB -0.398 18.622 19.000 0.034 0.000 0.805 119 A HN 0.412 nan 8.150 nan 0.000 0.449 120 R N -1.716 118.762 120.500 -0.038 0.000 2.148 120 R HA -0.060 4.276 4.340 -0.007 0.000 0.227 120 R C 1.255 177.312 176.300 -0.405 0.000 1.103 120 R CA 1.327 57.275 56.100 -0.253 0.000 0.983 120 R CB -0.314 29.746 30.300 -0.399 0.000 0.874 120 R HN 0.618 nan 8.270 nan 0.000 0.451 121 F N 0.523 120.493 119.950 0.032 0.000 2.615 121 F HA -0.016 4.507 4.527 -0.007 0.000 0.297 121 F C 1.727 177.547 175.800 0.034 0.000 1.124 121 F CA 0.401 58.426 58.000 0.042 0.000 1.451 121 F CB -0.067 38.968 39.000 0.059 0.000 1.103 121 F HN -0.105 nan 8.300 nan 0.000 0.569 122 D N 0.364 120.841 120.400 0.128 0.000 2.133 122 D HA -0.139 4.497 4.640 -0.007 0.000 0.195 122 D C 1.966 178.294 176.300 0.047 0.000 0.997 122 D CA 1.848 55.898 54.000 0.083 0.000 0.840 122 D CB -0.295 40.540 40.800 0.058 0.000 0.947 122 D HN 0.284 nan 8.370 nan 0.000 0.452 123 V N -2.909 117.011 119.914 0.010 0.000 3.176 123 V HA 0.666 4.782 4.120 -0.007 0.000 0.332 123 V C 0.326 176.404 176.094 -0.026 0.000 1.414 123 V CA -0.471 61.825 62.300 -0.008 0.000 1.133 123 V CB -0.011 31.798 31.823 -0.023 0.000 1.088 123 V HN 0.065 nan 8.190 nan 0.000 0.473 124 A N 0.123 122.931 122.820 -0.020 0.000 2.320 124 A HA 0.925 5.241 4.320 -0.007 0.000 0.334 124 A C 1.266 178.868 177.584 0.029 0.000 1.147 124 A CA 0.047 52.068 52.037 -0.026 0.000 0.820 124 A CB 1.797 20.750 19.000 -0.079 0.000 1.218 124 A HN 0.714 nan 8.150 nan 0.000 0.482 125 A N 0.719 123.549 122.820 0.017 0.000 2.014 125 A HA 0.301 4.617 4.320 -0.007 0.000 0.218 125 A C 0.943 178.567 177.584 0.067 0.000 1.163 125 A CA 2.001 54.059 52.037 0.034 0.000 0.652 125 A CB -0.327 18.680 19.000 0.011 0.000 0.808 125 A HN 0.981 nan 8.150 nan 0.000 0.449 126 E N -3.198 117.043 120.200 0.068 0.000 2.429 126 E HA 0.430 4.776 4.350 -0.007 0.000 0.141 126 E C 0.189 176.927 176.600 0.230 0.000 1.003 126 E CA -0.009 56.452 56.400 0.102 0.000 0.817 126 E CB -0.183 29.468 29.700 -0.082 0.000 2.152 126 E HN 0.317 nan 8.360 nan 0.000 0.442 127 Y N -1.883 118.542 120.300 0.208 0.000 2.527 127 Y HA 0.572 5.118 4.550 -0.007 0.000 0.247 127 Y C 1.220 177.309 175.900 0.315 0.000 1.138 127 Y CA -0.165 58.125 58.100 0.317 0.000 1.228 127 Y CB 0.297 38.843 38.460 0.143 0.000 1.252 127 Y HN 0.204 nan 8.280 nan 0.000 0.531 128 S N 1.058 116.689 115.700 -0.115 0.000 2.507 128 S HA -0.056 4.410 4.470 -0.007 0.000 0.235 128 S C 2.179 176.831 174.600 0.087 0.000 0.988 128 S CA 0.905 59.107 58.200 0.002 0.000 0.944 128 S CB -0.292 62.836 63.200 -0.121 0.000 0.762 128 S HN 0.679 nan 8.310 nan 0.000 0.526 129 A N 1.726 124.586 122.820 0.066 0.000 2.024 129 A HA 0.026 4.342 4.320 -0.007 0.000 0.220 129 A C 2.304 179.953 177.584 0.109 0.000 1.164 129 A CA 1.578 53.593 52.037 -0.036 0.000 0.643 129 A CB -0.943 17.837 19.000 -0.367 0.000 0.806 129 A HN 0.527 nan 8.150 nan 0.000 0.451 130 A N 0.643 123.700 122.820 0.394 0.000 1.841 130 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 130 A C 0.487 178.183 177.584 0.188 0.000 1.199 130 A CA 1.822 54.093 52.037 0.389 0.000 0.621 130 A CB -1.626 17.623 19.000 0.415 0.000 0.835 130 A HN 0.501 nan 8.150 nan 0.000 0.445 131 P HA -0.096 nan 4.420 nan 0.000 0.217 131 P C 1.548 178.798 177.300 -0.083 0.000 1.150 131 P CA 0.992 64.099 63.100 0.012 0.000 0.832 131 P CB -0.171 31.535 31.700 0.010 0.000 0.787 132 L N -0.945 120.242 121.223 -0.060 0.000 2.072 132 L HA -0.074 4.262 4.340 -0.007 0.000 0.205 132 L C 2.706 179.555 176.870 -0.034 0.000 1.079 132 L CA 1.001 55.787 54.840 -0.090 0.000 0.752 132 L CB -0.959 41.066 42.059 -0.057 0.000 0.906 132 L HN -0.184 nan 8.230 nan 0.000 0.436 133 V N -0.611 119.300 119.914 -0.005 0.000 2.358 133 V HA -0.235 3.881 4.120 -0.007 0.000 0.246 133 V C 2.555 178.679 176.094 0.051 0.000 1.047 133 V CA 2.178 64.482 62.300 0.007 0.000 1.035 133 V CB -0.635 31.183 31.823 -0.009 0.000 0.658 133 V HN 0.451 nan 8.190 nan 0.000 0.452 134 T N 0.605 115.211 114.554 0.087 0.000 2.708 134 T HA -0.183 4.163 4.350 -0.007 0.000 0.266 134 T C 2.082 176.908 174.700 0.209 0.000 1.037 134 T CA 1.778 63.983 62.100 0.175 0.000 1.146 134 T CB -0.448 68.505 68.868 0.141 0.000 0.865 134 T HN 0.563 nan 8.240 nan 0.000 0.435 135 A N 0.677 123.537 122.820 0.067 0.000 1.902 135 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 135 A C 2.529 180.164 177.584 0.085 0.000 1.181 135 A CA 2.261 54.328 52.037 0.049 0.000 0.623 135 A CB -1.243 17.703 19.000 -0.090 0.000 0.818 135 A HN 0.474 nan 8.150 nan 0.000 0.443 136 T N -0.847 113.734 114.554 0.045 0.000 2.904 136 T HA 0.100 4.446 4.350 -0.007 0.000 0.267 136 T C 1.961 176.679 174.700 0.031 0.000 1.059 136 T CA 1.638 63.759 62.100 0.035 0.000 1.137 136 T CB -0.415 68.459 68.868 0.011 0.000 0.879 136 T HN 0.511 nan 8.240 nan 0.000 0.467 137 A N 0.042 122.879 122.820 0.027 0.000 1.933 137 A HA 0.082 4.398 4.320 -0.007 0.000 0.218 137 A C 1.937 179.439 177.584 -0.136 0.000 1.175 137 A CA 1.259 53.256 52.037 -0.067 0.000 0.628 137 A CB -0.957 17.991 19.000 -0.086 0.000 0.814 137 A HN 0.579 nan 8.150 nan 0.000 0.444 138 F N -0.500 119.446 119.950 -0.007 0.000 2.259 138 F HA -0.091 4.432 4.527 -0.007 0.000 0.298 138 F C 2.393 178.202 175.800 0.013 0.000 1.088 138 F CA 1.253 59.255 58.000 0.004 0.000 1.358 138 F CB -0.258 38.745 39.000 0.005 0.000 1.040 138 F HN 0.023 nan 8.300 nan 0.000 0.505 139 V N -0.235 119.776 119.914 0.162 0.000 2.295 139 V HA -0.322 3.794 4.120 -0.007 0.000 0.246 139 V C 2.210 178.337 176.094 0.055 0.000 1.049 139 V CA 1.982 64.343 62.300 0.102 0.000 1.024 139 V CB -0.683 31.183 31.823 0.071 0.000 0.648 139 V HN 0.348 nan 8.190 nan 0.000 0.447 140 Q N -0.529 119.280 119.800 0.014 0.000 2.119 140 Q HA -0.122 4.214 4.340 -0.007 0.000 0.201 140 Q C 2.379 178.355 176.000 -0.040 0.000 0.972 140 Q CA 1.581 57.374 55.803 -0.016 0.000 0.847 140 Q CB -0.341 28.375 28.738 -0.037 0.000 0.903 140 Q HN 0.684 nan 8.270 nan 0.000 0.433 141 A N 0.779 123.551 122.820 -0.081 0.000 1.930 141 A HA -0.137 4.179 4.320 -0.007 0.000 0.217 141 A C 2.000 179.552 177.584 -0.053 0.000 1.175 141 A CA 0.928 52.892 52.037 -0.122 0.000 0.627 141 A CB -0.481 18.370 19.000 -0.247 0.000 0.815 141 A HN 0.273 nan 8.150 nan 0.000 0.443 142 I N -0.380 120.219 120.570 0.049 0.000 2.179 142 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 142 I C 2.285 178.515 176.117 0.188 0.000 1.088 142 I CA 1.299 62.708 61.300 0.182 0.000 1.357 142 I CB -0.313 37.838 38.000 0.253 0.000 1.051 142 I HN 0.286 nan 8.210 nan 0.000 0.409 143 I N 0.931 121.568 120.570 0.112 0.000 2.208 143 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 143 I C 2.126 178.269 176.117 0.044 0.000 1.097 143 I CA 1.393 62.749 61.300 0.093 0.000 1.363 143 I CB -0.476 37.551 38.000 0.044 0.000 1.051 143 I HN 0.315 nan 8.210 nan 0.000 0.413 144 N N 0.335 119.027 118.700 -0.015 0.000 2.270 144 N HA -0.187 4.549 4.740 -0.007 0.000 0.181 144 N C 1.768 177.201 175.510 -0.129 0.000 1.016 144 N CA 0.944 53.958 53.050 -0.060 0.000 0.870 144 N CB -0.278 38.163 38.487 -0.075 0.000 0.979 144 N HN 0.333 nan 8.380 nan 0.000 0.431 145 E N 0.210 120.270 120.200 -0.233 0.000 2.051 145 E HA -0.061 4.285 4.350 -0.007 0.000 0.192 145 E C 0.644 176.883 176.600 -0.602 0.000 0.991 145 E CA 1.272 57.354 56.400 -0.529 0.000 0.799 145 E CB -0.148 29.039 29.700 -0.855 0.000 0.748 145 E HN 0.339 nan 8.360 nan 0.000 0.449 146 F N -0.029 119.922 119.950 0.002 0.000 2.695 146 F HA 0.249 4.772 4.527 -0.007 0.000 0.303 146 F C 0.398 176.201 175.800 0.006 0.000 1.091 146 F CA 0.204 58.208 58.000 0.007 0.000 1.300 146 F CB 0.191 39.199 39.000 0.013 0.000 1.071 146 F HN -0.117 nan 8.300 nan 0.000 0.578 147 D N 1.242 121.698 120.400 0.094 0.000 2.689 147 D HA -0.180 4.456 4.640 -0.007 0.000 0.237 147 D C -0.293 176.063 176.300 0.094 0.000 1.148 147 D CA 0.158 54.199 54.000 0.068 0.000 0.656 147 D CB -1.029 39.801 40.800 0.050 0.000 1.050 147 D HN -0.022 nan 8.370 nan 0.000 0.426 148 V N 0.964 120.950 119.914 0.120 0.000 2.694 148 V HA 0.099 4.215 4.120 -0.007 0.000 0.306 148 V C 1.464 177.588 176.094 0.049 0.000 1.054 148 V CA 0.486 62.844 62.300 0.096 0.000 1.161 148 V CB 1.064 32.949 31.823 0.103 0.000 0.916 148 V HN 0.513 nan 8.190 nan 0.000 0.490 149 S N 5.141 120.873 115.700 0.053 0.000 2.624 149 S HA 0.239 4.705 4.470 -0.007 0.000 0.263 149 S C 1.174 175.722 174.600 -0.087 0.000 1.287 149 S CA -0.081 58.128 58.200 0.015 0.000 0.990 149 S CB 0.709 63.984 63.200 0.124 0.000 0.950 149 S HN 0.771 nan 8.310 nan 0.000 0.561 150 M N 0.618 120.060 119.600 -0.263 0.000 2.144 150 M HA -0.156 4.320 4.480 -0.007 0.000 0.260 150 M C 1.117 177.188 176.300 -0.383 0.000 1.067 150 M CA 1.820 56.885 55.300 -0.391 0.000 1.095 150 M CB -0.440 31.802 32.600 -0.598 0.000 1.365 150 M HN 0.870 nan 8.290 nan 0.000 0.406 151 Y N -0.024 120.284 120.300 0.014 0.000 2.293 151 Y HA -0.146 4.400 4.550 -0.007 0.000 0.291 151 Y C 1.857 177.765 175.900 0.013 0.000 1.137 151 Y CA 1.026 59.133 58.100 0.011 0.000 1.202 151 Y CB -0.412 38.054 38.460 0.009 0.000 0.990 151 Y HN 0.321 nan 8.280 nan 0.000 0.537 152 D N -1.340 119.128 120.400 0.114 0.000 2.417 152 D HA 0.184 4.820 4.640 -0.007 0.000 0.207 152 D C 2.050 178.378 176.300 0.047 0.000 1.075 152 D CA 0.691 54.740 54.000 0.082 0.000 0.851 152 D CB -0.079 40.769 40.800 0.080 0.000 0.976 152 D HN 0.226 nan 8.370 nan 0.000 0.505 153 A N 1.734 124.568 122.820 0.024 0.000 1.972 153 A HA -0.226 4.090 4.320 -0.007 0.000 0.219 153 A C 1.844 179.444 177.584 0.026 0.000 1.169 153 A CA 1.669 53.719 52.037 0.022 0.000 0.635 153 A CB -0.920 18.081 19.000 0.001 0.000 0.810 153 A HN 0.406 nan 8.150 nan 0.000 0.446 154 N N -0.830 117.883 118.700 0.022 0.000 2.348 154 N HA -0.174 4.562 4.740 -0.007 0.000 0.185 154 N C 1.379 176.909 175.510 0.032 0.000 1.019 154 N CA 1.716 54.782 53.050 0.026 0.000 0.880 154 N CB -0.355 38.147 38.487 0.024 0.000 0.965 154 N HN 0.312 nan 8.380 nan 0.000 0.437 155 M N 0.227 119.847 119.600 0.034 0.000 2.254 155 M HA 0.043 4.519 4.480 -0.007 0.000 0.265 155 M C 1.782 178.102 176.300 0.034 0.000 1.066 155 M CA 0.541 55.860 55.300 0.032 0.000 1.123 155 M CB -0.591 32.025 32.600 0.027 0.000 1.388 155 M HN 0.130 nan 8.290 nan 0.000 0.425 156 V N 0.655 120.592 119.914 0.039 0.000 2.295 156 V HA -0.281 3.835 4.120 -0.007 0.000 0.246 156 V C 2.509 178.634 176.094 0.051 0.000 1.049 156 V CA 1.948 64.278 62.300 0.050 0.000 1.024 156 V CB -0.937 30.926 31.823 0.066 0.000 0.648 156 V HN 0.342 nan 8.190 nan 0.000 0.447 157 K N 1.566 121.995 120.400 0.047 0.000 2.020 157 K HA -0.182 4.134 4.320 -0.007 0.000 0.212 157 K C 2.041 178.671 176.600 0.050 0.000 1.050 157 K CA 2.217 58.533 56.287 0.048 0.000 0.929 157 K CB -0.998 31.529 32.500 0.045 0.000 0.714 157 K HN 0.382 nan 8.250 nan 0.000 0.443 158 A N 0.301 123.150 122.820 0.047 0.000 1.933 158 A HA 0.002 4.318 4.320 -0.007 0.000 0.218 158 A C 2.359 179.970 177.584 0.046 0.000 1.175 158 A CA 2.069 54.136 52.037 0.050 0.000 0.628 158 A CB -0.978 18.047 19.000 0.042 0.000 0.814 158 A HN 0.468 nan 8.150 nan 0.000 0.444 159 A N -0.773 122.070 122.820 0.038 0.000 2.014 159 A HA 0.130 4.446 4.320 -0.007 0.000 0.218 159 A C 2.162 179.763 177.584 0.027 0.000 1.163 159 A CA 1.553 53.608 52.037 0.031 0.000 0.652 159 A CB -0.563 18.453 19.000 0.026 0.000 0.808 159 A HN 0.327 nan 8.150 nan 0.000 0.449 160 V N -1.192 118.739 119.914 0.030 0.000 2.302 160 V HA -0.089 4.027 4.120 -0.007 0.000 0.243 160 V C 2.138 178.228 176.094 -0.006 0.000 1.036 160 V CA 1.853 64.160 62.300 0.012 0.000 1.020 160 V CB -0.346 31.495 31.823 0.029 0.000 0.657 160 V HN 0.497 nan 8.190 nan 0.000 0.453 161 L N -0.830 120.398 121.223 0.009 0.000 2.766 161 L HA 0.566 4.902 4.340 -0.007 0.000 0.242 161 L C 0.962 177.895 176.870 0.106 0.000 1.136 161 L CA 1.210 56.047 54.840 -0.005 0.000 0.933 161 L CB 0.083 42.111 42.059 -0.052 0.000 1.241 161 L HN 0.477 nan 8.230 nan 0.000 0.522 162 G N 0.323 109.183 108.800 0.100 0.000 2.512 162 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.240 162 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.240 162 G C 0.696 175.677 174.900 0.134 0.000 1.246 162 G CA 0.208 45.379 45.100 0.118 0.000 0.919 162 G HN 0.222 nan 8.290 nan 0.000 0.577 163 R N -0.401 120.182 120.500 0.138 0.000 2.320 163 R HA 0.182 4.518 4.340 -0.007 0.000 0.211 163 R C 0.667 177.046 176.300 0.131 0.000 0.931 163 R CA -0.039 56.123 56.100 0.103 0.000 1.071 163 R CB -0.335 30.009 30.300 0.072 0.000 1.025 163 R HN 0.493 nan 8.270 nan 0.000 0.495 164 Y N 2.047 122.409 120.300 0.104 0.000 2.526 164 Y HA 0.097 4.643 4.550 -0.007 0.000 0.330 164 Y C -1.703 174.248 175.900 0.085 0.000 1.156 164 Y CA -1.712 56.461 58.100 0.120 0.000 1.419 164 Y CB 1.130 39.750 38.460 0.266 0.000 1.250 164 Y HN 0.032 nan 8.280 nan 0.000 0.540 165 P HA 0.006 nan 4.420 nan 0.000 0.274 165 P C 0.435 177.524 177.300 -0.352 0.000 1.352 165 P CA 0.217 62.733 63.100 -0.973 0.000 0.947 165 P CB 0.750 31.879 31.700 -0.952 0.000 1.437 166 Q N 2.292 121.988 119.800 -0.173 0.000 2.050 166 Q HA -0.072 4.264 4.340 -0.007 0.000 0.202 166 Q C 0.809 176.781 176.000 -0.047 0.000 0.980 166 Q CA 1.383 57.135 55.803 -0.085 0.000 0.840 166 Q CB -0.905 27.806 28.738 -0.044 0.000 0.898 166 Q HN 0.270 nan 8.270 nan 0.000 0.424 167 S N -1.161 114.538 115.700 -0.002 0.000 2.601 167 S HA 0.274 4.740 4.470 -0.007 0.000 0.271 167 S C 1.144 175.797 174.600 0.088 0.000 1.305 167 S CA -0.355 57.868 58.200 0.039 0.000 1.022 167 S CB 1.630 64.871 63.200 0.068 0.000 0.940 167 S HN 0.084 nan 8.310 nan 0.000 0.525 168 V N 1.290 121.244 119.914 0.067 0.000 2.453 168 V HA -0.055 4.061 4.120 -0.007 0.000 0.247 168 V C 1.323 177.469 176.094 0.086 0.000 1.048 168 V CA 1.532 63.891 62.300 0.098 0.000 1.049 168 V CB -0.971 30.865 31.823 0.021 0.000 0.672 168 V HN 0.836 nan 8.190 nan 0.000 0.457 169 E N -1.174 119.027 120.200 0.001 0.000 2.322 169 E HA 0.234 4.580 4.350 -0.007 0.000 0.257 169 E C -1.052 175.537 176.600 -0.019 0.000 1.155 169 E CA -0.702 55.598 56.400 -0.167 0.000 0.936 169 E CB 0.422 30.058 29.700 -0.106 0.000 1.130 169 E HN 0.319 nan 8.360 nan 0.000 0.465 170 Y N 1.124 121.447 120.300 0.039 0.000 2.667 170 Y HA 0.149 4.695 4.550 -0.007 0.000 0.340 170 Y C 0.234 176.168 175.900 0.058 0.000 1.303 170 Y CA -0.246 57.884 58.100 0.049 0.000 1.769 170 Y CB -0.603 37.843 38.460 -0.023 0.000 1.804 170 Y HN 0.240 nan 8.280 nan 0.000 0.451 171 M N 2.024 121.736 119.600 0.187 0.000 2.143 171 M HA 0.419 4.895 4.480 -0.007 0.000 0.348 171 M C 1.037 177.398 176.300 0.102 0.000 1.375 171 M CA 0.803 56.169 55.300 0.109 0.000 1.124 171 M CB 0.116 32.764 32.600 0.081 0.000 1.669 171 M HN 0.832 nan 8.290 nan 0.000 0.469 172 G N 3.087 111.937 108.800 0.083 0.000 2.157 172 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.248 172 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.248 172 G C 0.127 175.069 174.900 0.070 0.000 0.979 172 G CA 0.072 45.212 45.100 0.067 0.000 0.650 172 G HN 1.148 nan 8.290 nan 0.000 0.529 173 A N -0.229 122.647 122.820 0.093 0.000 2.448 173 A HA 0.558 4.874 4.320 -0.007 0.000 0.239 173 A C 0.957 178.563 177.584 0.037 0.000 1.080 173 A CA 0.514 52.592 52.037 0.068 0.000 0.779 173 A CB 0.210 19.266 19.000 0.094 0.000 1.026 173 A HN 0.339 nan 8.150 nan 0.000 0.499 174 N N 0.271 118.976 118.700 0.008 0.000 2.389 174 N HA 0.246 4.982 4.740 -0.007 0.000 0.260 174 N C -0.539 174.946 175.510 -0.042 0.000 1.191 174 N CA 0.216 53.259 53.050 -0.011 0.000 0.885 174 N CB 0.084 38.562 38.487 -0.014 0.000 1.162 174 N HN 0.735 nan 8.380 nan 0.000 0.512 175 I N -2.935 117.616 120.570 -0.033 0.000 2.892 175 I HA 0.919 5.085 4.170 -0.007 0.000 0.306 175 I C -1.034 175.090 176.117 0.011 0.000 1.078 175 I CA -1.184 60.090 61.300 -0.043 0.000 1.032 175 I CB 2.368 40.322 38.000 -0.077 0.000 1.229 175 I HN -0.213 nan 8.210 nan 0.000 0.435 176 A N 2.361 125.201 122.820 0.033 0.000 2.515 176 A HA 0.891 5.207 4.320 -0.007 0.000 0.298 176 A C -0.538 177.107 177.584 0.101 0.000 1.059 176 A CA -0.342 51.724 52.037 0.049 0.000 0.698 176 A CB 1.780 20.780 19.000 0.000 0.000 1.289 176 A HN 0.955 nan 8.150 nan 0.000 0.404 177 T N -1.167 113.419 114.554 0.054 0.000 2.901 177 T HA 0.563 4.909 4.350 -0.007 0.000 0.293 177 T C 0.906 175.478 174.700 -0.213 0.000 1.084 177 T CA -0.646 61.490 62.100 0.060 0.000 1.008 177 T CB 1.294 70.247 68.868 0.141 0.000 1.170 177 T HN 0.433 nan 8.240 nan 0.000 0.509 178 M N 0.234 119.572 119.600 -0.436 0.000 2.254 178 M HA 0.193 4.669 4.480 -0.007 0.000 0.265 178 M C 0.516 176.709 176.300 -0.178 0.000 1.066 178 M CA 0.987 56.021 55.300 -0.443 0.000 1.123 178 M CB -0.296 31.919 32.600 -0.640 0.000 1.388 178 M HN 0.452 nan 8.290 nan 0.000 0.425 179 L N 0.426 121.553 121.223 -0.159 0.000 2.466 179 L HA 0.112 4.448 4.340 -0.007 0.000 0.257 179 L C 0.049 176.909 176.870 -0.017 0.000 1.189 179 L CA -0.176 54.570 54.840 -0.157 0.000 0.813 179 L CB 0.215 42.065 42.059 -0.348 0.000 1.118 179 L HN 0.044 nan 8.230 nan 0.000 0.471 180 D N -0.187 120.219 120.400 0.011 0.000 2.497 180 D HA 0.420 5.056 4.640 -0.007 0.000 0.243 180 D C -0.531 175.866 176.300 0.161 0.000 1.039 180 D CA -0.647 53.387 54.000 0.057 0.000 1.052 180 D CB 1.761 42.561 40.800 0.000 0.000 1.344 180 D HN 0.352 nan 8.370 nan 0.000 0.553 181 I N -1.273 119.324 120.570 0.046 0.000 2.938 181 I HA 0.257 4.423 4.170 -0.007 0.000 0.285 181 I C -1.582 174.580 176.117 0.074 0.000 1.182 181 I CA -1.179 60.125 61.300 0.007 0.000 1.388 181 I CB 0.474 38.350 38.000 -0.206 0.000 1.390 181 I HN 0.160 nan 8.210 nan 0.000 0.600 182 P HA -0.105 nan 4.420 nan 0.000 0.223 182 P C 1.102 178.413 177.300 0.018 0.000 1.151 182 P CA 1.204 64.332 63.100 0.046 0.000 0.787 182 P CB 0.089 31.732 31.700 -0.095 0.000 0.788 183 Q N 0.095 119.882 119.800 -0.021 0.000 2.291 183 Q HA -0.055 4.281 4.340 -0.007 0.000 0.205 183 Q C 1.800 177.780 176.000 -0.033 0.000 0.970 183 Q CA 1.229 57.016 55.803 -0.027 0.000 0.876 183 Q CB -0.536 28.181 28.738 -0.035 0.000 0.935 183 Q HN 0.307 nan 8.270 nan 0.000 0.455 184 K N -0.378 120.003 120.400 -0.031 0.000 2.487 184 K HA 0.049 4.365 4.320 -0.007 0.000 0.192 184 K C -0.485 176.085 176.600 -0.051 0.000 1.027 184 K CA -0.200 56.057 56.287 -0.050 0.000 1.054 184 K CB 0.238 32.705 32.500 -0.056 0.000 0.824 184 K HN 0.060 nan 8.250 nan 0.000 0.510 185 L N 1.872 123.084 121.223 -0.018 0.000 2.490 185 L HA -0.053 4.283 4.340 -0.007 0.000 0.274 185 L C 1.508 178.293 176.870 -0.142 0.000 1.201 185 L CA 0.787 55.613 54.840 -0.024 0.000 0.869 185 L CB 0.481 42.569 42.059 0.049 0.000 1.123 185 L HN 0.072 nan 8.230 nan 0.000 0.484 186 E N 1.805 121.818 120.200 -0.312 0.000 2.208 186 E HA 0.068 4.414 4.350 -0.007 0.000 0.193 186 E C 0.658 176.951 176.600 -0.511 0.000 0.988 186 E CA 0.750 56.879 56.400 -0.453 0.000 0.828 186 E CB 0.424 29.735 29.700 -0.650 0.000 0.763 186 E HN 0.782 nan 8.360 nan 0.000 0.478 187 G N 0.887 109.336 108.800 -0.585 0.000 2.692 187 G HA2 0.430 4.386 3.960 -0.007 0.000 0.291 187 G HA3 0.430 4.386 3.960 -0.007 0.000 0.291 187 G C -3.044 171.886 174.900 0.049 0.000 1.423 187 G CA -1.210 43.750 45.100 -0.232 0.000 0.843 187 G HN -0.237 nan 8.290 nan 0.000 0.486 188 P HA 0.295 nan 4.420 nan 0.000 0.266 188 P C 1.030 178.446 177.300 0.193 0.000 1.195 188 P CA 1.785 64.957 63.100 0.120 0.000 0.768 188 P CB 0.994 32.740 31.700 0.077 0.000 0.838 189 G N 1.060 109.955 108.800 0.158 0.000 2.176 189 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.253 189 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.253 189 G C 0.541 175.485 174.900 0.074 0.000 0.979 189 G CA -0.167 44.998 45.100 0.109 0.000 0.641 189 G HN 0.492 nan 8.290 nan 0.000 0.530 190 Y N 0.698 120.998 120.300 -0.001 0.000 2.461 190 Y HA 0.500 5.046 4.550 -0.007 0.000 0.277 190 Y C 2.599 178.478 175.900 -0.036 0.000 1.182 190 Y CA 1.087 59.172 58.100 -0.026 0.000 1.276 190 Y CB 0.155 38.596 38.460 -0.031 0.000 1.087 190 Y HN 0.406 nan 8.280 nan 0.000 0.519 191 A N -0.263 122.602 122.820 0.074 0.000 1.930 191 A HA -0.121 4.195 4.320 -0.007 0.000 0.217 191 A C 1.957 179.463 177.584 -0.130 0.000 1.175 191 A CA 1.216 53.245 52.037 -0.014 0.000 0.627 191 A CB -0.725 18.253 19.000 -0.037 0.000 0.815 191 A HN 0.476 nan 8.150 nan 0.000 0.443 192 L N -0.920 120.221 121.223 -0.136 0.000 2.551 192 L HA -0.054 4.282 4.340 -0.007 0.000 0.228 192 L C 2.437 179.227 176.870 -0.134 0.000 1.153 192 L CA 0.442 55.188 54.840 -0.156 0.000 0.851 192 L CB -0.289 41.690 42.059 -0.134 0.000 0.959 192 L HN 0.358 nan 8.230 nan 0.000 0.451 193 R N -0.657 119.776 120.500 -0.111 0.000 2.210 193 R HA 0.012 4.348 4.340 -0.007 0.000 0.203 193 R C 0.754 177.028 176.300 -0.044 0.000 1.010 193 R CA 0.145 56.192 56.100 -0.089 0.000 1.008 193 R CB -0.142 30.095 30.300 -0.105 0.000 0.923 193 R HN 0.121 nan 8.270 nan 0.000 0.469 194 N N 1.508 120.186 118.700 -0.037 0.000 3.331 194 N HA 0.166 4.902 4.740 -0.007 0.000 0.303 194 N C -1.243 174.220 175.510 -0.077 0.000 1.326 194 N CA 0.115 53.143 53.050 -0.038 0.000 1.207 194 N CB -0.076 38.400 38.487 -0.017 0.000 1.477 194 N HN 0.110 nan 8.380 nan 0.000 0.541 195 I N 1.654 122.168 120.570 -0.093 0.000 2.468 195 I HA 0.212 4.378 4.170 -0.007 0.000 0.284 195 I C -0.132 175.894 176.117 -0.150 0.000 1.038 195 I CA -0.900 60.335 61.300 -0.109 0.000 1.083 195 I CB 1.466 39.390 38.000 -0.126 0.000 1.223 195 I HN 0.031 nan 8.210 nan 0.000 0.443 196 M N 4.985 124.418 119.600 -0.279 0.000 2.249 196 M HA 0.058 4.534 4.480 -0.007 0.000 0.340 196 M C 0.963 177.108 176.300 -0.257 0.000 1.166 196 M CA 0.638 55.724 55.300 -0.357 0.000 1.115 196 M CB 1.152 33.344 32.600 -0.681 0.000 1.606 196 M HN 0.458 nan 8.290 nan 0.000 0.448 197 V N 3.625 123.450 119.914 -0.147 0.000 2.332 197 V HA -0.312 3.804 4.120 -0.007 0.000 0.248 197 V C 1.796 177.853 176.094 -0.061 0.000 1.055 197 V CA 1.978 64.232 62.300 -0.076 0.000 1.038 197 V CB -0.779 31.029 31.823 -0.026 0.000 0.651 197 V HN 0.844 nan 8.190 nan 0.000 0.450 198 N N -0.818 117.832 118.700 -0.084 0.000 2.289 198 N HA -0.149 4.587 4.740 -0.007 0.000 0.184 198 N C 1.679 177.222 175.510 0.056 0.000 1.016 198 N CA 1.113 54.156 53.050 -0.012 0.000 0.872 198 N CB -0.404 38.081 38.487 -0.004 0.000 0.973 198 N HN 0.567 nan 8.380 nan 0.000 0.433 199 H N -0.126 118.898 119.070 -0.076 0.000 2.357 199 H HA 0.054 4.606 4.556 -0.007 0.000 0.301 199 H C 2.161 177.418 175.328 -0.118 0.000 1.082 199 H CA 0.542 56.512 56.048 -0.130 0.000 1.342 199 H CB -0.522 29.112 29.762 -0.215 0.000 1.389 199 H HN -0.027 nan 8.280 nan 0.000 0.511 200 V N 0.193 120.121 119.914 0.023 0.000 2.295 200 V HA -0.185 3.931 4.120 -0.007 0.000 0.246 200 V C 2.629 178.736 176.094 0.021 0.000 1.049 200 V CA 1.368 63.664 62.300 -0.007 0.000 1.024 200 V CB -0.597 31.208 31.823 -0.030 0.000 0.648 200 V HN 0.204 nan 8.190 nan 0.000 0.447 201 V N 0.202 120.132 119.914 0.027 0.000 2.427 201 V HA -0.217 3.899 4.120 -0.007 0.000 0.248 201 V C 2.655 178.778 176.094 0.049 0.000 1.051 201 V CA 1.870 64.192 62.300 0.036 0.000 1.048 201 V CB -1.033 30.811 31.823 0.034 0.000 0.666 201 V HN 0.554 nan 8.190 nan 0.000 0.456 202 A N 0.094 122.948 122.820 0.056 0.000 1.898 202 A HA -0.076 4.240 4.320 -0.007 0.000 0.216 202 A C 2.391 180.018 177.584 0.072 0.000 1.181 202 A CA 1.941 54.015 52.037 0.061 0.000 0.620 202 A CB -0.735 18.303 19.000 0.064 0.000 0.819 202 A HN 0.559 nan 8.150 nan 0.000 0.442 203 A N -0.457 122.408 122.820 0.074 0.000 2.015 203 A HA -0.007 4.309 4.320 -0.007 0.000 0.219 203 A C 2.125 179.786 177.584 0.128 0.000 1.163 203 A CA 2.067 54.182 52.037 0.130 0.000 0.646 203 A CB -0.966 18.112 19.000 0.129 0.000 0.806 203 A HN 0.763 nan 8.150 nan 0.000 0.448 204 T N -3.112 111.498 114.554 0.094 0.000 3.122 204 T HA 0.426 4.772 4.350 -0.007 0.000 0.250 204 T C 0.543 175.286 174.700 0.072 0.000 1.067 204 T CA 0.231 62.385 62.100 0.089 0.000 0.966 204 T CB -0.604 68.308 68.868 0.074 0.000 1.002 204 T HN 0.585 nan 8.240 nan 0.000 0.542 205 L N 0.660 121.924 121.223 0.068 0.000 3.717 205 L HA -0.272 4.064 4.340 -0.007 0.000 0.414 205 L C 0.561 177.460 176.870 0.047 0.000 1.228 205 L CA 0.644 55.518 54.840 0.055 0.000 0.918 205 L CB -2.043 40.048 42.059 0.055 0.000 1.865 205 L HN 0.508 nan 8.230 nan 0.000 0.922 206 K N -1.670 118.757 120.400 0.046 0.000 3.130 206 K HA -0.224 4.092 4.320 -0.007 0.000 0.282 206 K C 0.522 177.144 176.600 0.037 0.000 1.145 206 K CA 1.148 57.458 56.287 0.039 0.000 0.831 206 K CB -1.239 31.282 32.500 0.034 0.000 1.226 206 K HN 0.600 nan 8.250 nan 0.000 0.478 207 N N 1.690 120.416 118.700 0.042 0.000 2.431 207 N HA 0.035 4.771 4.740 -0.007 0.000 0.265 207 N C 0.696 176.229 175.510 0.039 0.000 1.184 207 N CA 0.746 53.821 53.050 0.042 0.000 0.943 207 N CB 0.988 39.503 38.487 0.047 0.000 1.080 207 N HN 0.073 nan 8.380 nan 0.000 0.477 208 T N 4.537 119.111 114.554 0.034 0.000 2.622 208 T HA -0.135 4.211 4.350 -0.007 0.000 0.266 208 T C 1.939 176.657 174.700 0.029 0.000 1.047 208 T CA 1.222 63.338 62.100 0.027 0.000 1.159 208 T CB -0.108 68.771 68.868 0.018 0.000 0.863 208 T HN 0.486 nan 8.240 nan 0.000 0.422 209 L N 0.742 121.990 121.223 0.041 0.000 2.083 209 L HA -0.108 4.228 4.340 -0.007 0.000 0.209 209 L C 3.037 179.929 176.870 0.037 0.000 1.083 209 L CA 1.007 55.874 54.840 0.044 0.000 0.752 209 L CB -0.481 41.620 42.059 0.069 0.000 0.899 209 L HN 0.218 nan 8.230 nan 0.000 0.433 210 Q N -0.402 119.424 119.800 0.043 0.000 2.172 210 Q HA -0.090 4.246 4.340 -0.007 0.000 0.200 210 Q C 2.425 178.450 176.000 0.042 0.000 0.964 210 Q CA 1.469 57.301 55.803 0.047 0.000 0.855 210 Q CB -0.257 28.518 28.738 0.061 0.000 0.918 210 Q HN 0.527 nan 8.270 nan 0.000 0.444 211 A N 1.245 124.086 122.820 0.035 0.000 1.898 211 A HA -0.050 4.266 4.320 -0.007 0.000 0.216 211 A C 2.352 179.941 177.584 0.009 0.000 1.181 211 A CA 1.727 53.779 52.037 0.024 0.000 0.620 211 A CB -0.609 18.405 19.000 0.024 0.000 0.819 211 A HN 0.347 nan 8.150 nan 0.000 0.442 212 A N -0.086 122.738 122.820 0.007 0.000 1.902 212 A HA 0.140 4.456 4.320 -0.007 0.000 0.217 212 A C 2.496 180.074 177.584 -0.011 0.000 1.181 212 A CA 2.156 54.189 52.037 -0.007 0.000 0.623 212 A CB -0.979 18.017 19.000 -0.006 0.000 0.818 212 A HN 1.014 nan 8.150 nan 0.000 0.443 213 A N -0.567 122.255 122.820 0.003 0.000 1.873 213 A HA -0.001 4.315 4.320 -0.007 0.000 0.215 213 A C 2.132 179.717 177.584 0.002 0.000 1.186 213 A CA 1.697 53.736 52.037 0.003 0.000 0.616 213 A CB -0.667 18.344 19.000 0.019 0.000 0.823 213 A HN 0.682 nan 8.150 nan 0.000 0.442 214 L N -0.126 121.105 121.223 0.013 0.000 2.046 214 L HA -0.102 4.234 4.340 -0.007 0.000 0.208 214 L C 2.602 179.455 176.870 -0.028 0.000 1.077 214 L CA 2.586 57.431 54.840 0.008 0.000 0.747 214 L CB -0.774 41.299 42.059 0.022 0.000 0.896 214 L HN 0.362 nan 8.230 nan 0.000 0.432 215 S N -1.707 113.973 115.700 -0.035 0.000 2.355 215 S HA -0.190 4.276 4.470 -0.007 0.000 0.222 215 S C 1.907 176.465 174.600 -0.070 0.000 1.031 215 S CA 1.835 60.001 58.200 -0.057 0.000 0.993 215 S CB -0.454 62.714 63.200 -0.053 0.000 0.859 215 S HN 0.654 nan 8.310 nan 0.000 0.453 216 T N 2.444 116.959 114.554 -0.065 0.000 2.746 216 T HA 0.006 4.352 4.350 -0.007 0.000 0.267 216 T C 1.713 176.372 174.700 -0.068 0.000 1.039 216 T CA 1.515 63.565 62.100 -0.084 0.000 1.142 216 T CB -0.399 68.424 68.868 -0.075 0.000 0.866 216 T HN 0.394 nan 8.240 nan 0.000 0.444 217 I N 0.667 121.210 120.570 -0.044 0.000 2.127 217 I HA -0.166 4.000 4.170 -0.007 0.000 0.241 217 I C 2.283 178.371 176.117 -0.048 0.000 1.075 217 I CA 1.358 62.638 61.300 -0.034 0.000 1.334 217 I CB -0.373 37.618 38.000 -0.015 0.000 1.040 217 I HN 0.190 nan 8.210 nan 0.000 0.405 218 L N -0.094 121.091 121.223 -0.065 0.000 2.056 218 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 218 L C 2.684 179.499 176.870 -0.093 0.000 1.078 218 L CA 1.107 55.896 54.840 -0.085 0.000 0.749 218 L CB -0.625 41.372 42.059 -0.103 0.000 0.901 218 L HN 0.238 nan 8.230 nan 0.000 0.433 219 E N 0.035 120.175 120.200 -0.101 0.000 2.038 219 E HA -0.225 4.121 4.350 -0.007 0.000 0.195 219 E C 2.235 178.770 176.600 -0.108 0.000 1.000 219 E CA 1.169 57.495 56.400 -0.124 0.000 0.803 219 E CB -0.182 29.433 29.700 -0.141 0.000 0.750 219 E HN 0.491 nan 8.360 nan 0.000 0.448 220 Q N -0.076 119.681 119.800 -0.071 0.000 2.172 220 Q HA -0.033 4.303 4.340 -0.007 0.000 0.200 220 Q C 2.181 178.255 176.000 0.124 0.000 0.964 220 Q CA 0.964 56.774 55.803 0.011 0.000 0.855 220 Q CB -0.454 28.307 28.738 0.038 0.000 0.918 220 Q HN 0.257 nan 8.270 nan 0.000 0.444 221 T N 1.380 115.971 114.554 0.062 0.000 2.788 221 T HA -0.098 4.248 4.350 -0.007 0.000 0.268 221 T C 1.854 176.592 174.700 0.064 0.000 1.044 221 T CA 1.356 63.496 62.100 0.067 0.000 1.139 221 T CB -0.147 68.707 68.868 -0.024 0.000 0.867 221 T HN 0.399 nan 8.240 nan 0.000 0.454 222 A N 1.626 124.423 122.820 -0.039 0.000 1.969 222 A HA -0.023 4.293 4.320 -0.007 0.000 0.218 222 A C 2.221 179.726 177.584 -0.131 0.000 1.169 222 A CA 1.121 53.095 52.037 -0.105 0.000 0.635 222 A CB -0.500 18.381 19.000 -0.199 0.000 0.810 222 A HN 0.298 nan 8.150 nan 0.000 0.445 223 M N -1.353 118.155 119.600 -0.153 0.000 2.279 223 M HA -0.036 4.440 4.480 -0.007 0.000 0.264 223 M C 1.758 177.852 176.300 -0.343 0.000 1.062 223 M CA 1.035 56.141 55.300 -0.324 0.000 1.099 223 M CB -1.505 30.765 32.600 -0.549 0.000 1.394 223 M HN 0.461 nan 8.290 nan 0.000 0.426 224 F N 0.728 120.576 119.950 -0.170 0.000 2.113 224 F HA -0.153 4.370 4.527 -0.006 0.000 0.297 224 F C 2.578 178.336 175.800 -0.069 0.000 1.103 224 F CA 1.571 59.514 58.000 -0.094 0.000 1.248 224 F CB -0.683 38.287 39.000 -0.049 0.000 0.999 224 F HN 0.257 nan 8.300 nan 0.000 0.475 225 E N 0.103 120.365 120.200 0.104 0.000 2.153 225 E HA -0.231 4.115 4.350 -0.007 0.000 0.194 225 E C 2.024 178.632 176.600 0.014 0.000 0.988 225 E CA 1.204 57.636 56.400 0.053 0.000 0.811 225 E CB -0.156 29.562 29.700 0.030 0.000 0.746 225 E HN 0.375 nan 8.360 nan 0.000 0.466 226 M N -1.234 118.337 119.600 -0.048 0.000 2.562 226 M HA 0.081 4.557 4.480 -0.007 0.000 0.257 226 M C 1.409 177.685 176.300 -0.040 0.000 1.099 226 M CA 0.911 56.180 55.300 -0.051 0.000 1.099 226 M CB 0.695 33.214 32.600 -0.135 0.000 1.427 226 M HN 0.362 nan 8.290 nan 0.000 0.489 227 G N 0.098 108.863 108.800 -0.059 0.000 2.179 227 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.260 227 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.260 227 G C 0.488 175.327 174.900 -0.101 0.000 0.977 227 G CA 0.509 45.579 45.100 -0.051 0.000 0.641 227 G HN 0.388 nan 8.290 nan 0.000 0.533 228 D N 0.493 120.776 120.400 -0.195 0.000 2.178 228 D HA 0.199 4.835 4.640 -0.007 0.000 0.202 228 D C 2.257 178.375 176.300 -0.302 0.000 0.974 228 D CA 1.470 55.339 54.000 -0.219 0.000 0.841 228 D CB -0.245 40.376 40.800 -0.298 0.000 0.953 228 D HN 0.816 nan 8.370 nan 0.000 0.478 229 A N 0.503 122.967 122.820 -0.593 0.000 2.797 229 A HA 0.369 4.685 4.320 -0.007 0.000 0.287 229 A C -0.014 177.338 177.584 -0.386 0.000 1.369 229 A CA -0.264 51.361 52.037 -0.687 0.000 0.968 229 A CB 0.037 18.016 19.000 -1.702 0.000 1.069 229 A HN -0.054 nan 8.150 nan 0.000 0.571 230 V N -0.276 119.574 119.914 -0.107 0.000 2.513 230 V HA 0.720 4.836 4.120 -0.007 0.000 0.299 230 V C 1.097 177.247 176.094 0.093 0.000 1.035 230 V CA 0.468 62.783 62.300 0.025 0.000 0.889 230 V CB 0.683 32.527 31.823 0.034 0.000 0.988 230 V HN 1.187 nan 8.190 nan 0.000 0.440 231 G N 4.535 113.404 108.800 0.114 0.000 2.523 231 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.271 231 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.271 231 G C 1.107 176.057 174.900 0.084 0.000 1.146 231 G CA 0.298 45.457 45.100 0.098 0.000 0.961 231 G HN 1.557 nan 8.290 nan 0.000 0.549 232 A N -1.012 121.805 122.820 -0.004 0.000 2.070 232 A HA 0.369 4.685 4.320 -0.007 0.000 0.220 232 A C 1.914 179.319 177.584 -0.298 0.000 1.159 232 A CA 2.452 54.380 52.037 -0.182 0.000 0.656 232 A CB -0.358 18.425 19.000 -0.361 0.000 0.800 232 A HN 0.908 nan 8.150 nan 0.000 0.453 233 F N -1.028 118.989 119.950 0.111 0.000 2.653 233 F HA 0.218 4.740 4.527 -0.008 0.000 0.304 233 F C 1.734 177.629 175.800 0.160 0.000 1.092 233 F CA 0.060 58.146 58.000 0.144 0.000 1.279 233 F CB 0.085 39.217 39.000 0.220 0.000 1.044 233 F HN 0.340 nan 8.300 nan 0.000 0.564 234 E N 1.306 121.625 120.200 0.198 0.000 2.038 234 E HA -0.269 4.077 4.350 -0.007 0.000 0.195 234 E C 2.460 179.118 176.600 0.096 0.000 1.000 234 E CA 1.489 57.992 56.400 0.171 0.000 0.803 234 E CB 0.010 29.897 29.700 0.311 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.448 235 R N 0.141 120.525 120.500 -0.193 0.000 2.081 235 R HA -0.159 4.177 4.340 -0.007 0.000 0.235 235 R C 2.530 178.762 176.300 -0.113 0.000 1.131 235 R CA 1.744 57.551 56.100 -0.489 0.000 0.960 235 R CB -0.274 29.468 30.300 -0.931 0.000 0.856 235 R HN 0.317 nan 8.270 nan 0.000 0.436 236 M N -0.153 119.449 119.600 0.004 0.000 2.117 236 M HA -0.214 4.262 4.480 -0.007 0.000 0.262 236 M C 1.748 178.084 176.300 0.060 0.000 1.065 236 M CA 1.699 57.032 55.300 0.055 0.000 1.114 236 M CB -0.211 32.466 32.600 0.129 0.000 1.361 236 M HN 0.329 nan 8.290 nan 0.000 0.408 237 H N 0.175 119.334 119.070 0.149 0.000 2.353 237 H HA -0.101 4.451 4.556 -0.007 0.000 0.300 237 H C 2.176 177.570 175.328 0.110 0.000 1.090 237 H CA 1.807 57.912 56.048 0.096 0.000 1.327 237 H CB -0.402 29.332 29.762 -0.048 0.000 1.383 237 H HN 0.429 nan 8.280 nan 0.000 0.508 238 L N 0.396 121.770 121.223 0.251 0.000 2.056 238 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 238 L C 2.666 179.635 176.870 0.165 0.000 1.078 238 L CA 0.664 55.638 54.840 0.224 0.000 0.749 238 L CB -0.405 41.789 42.059 0.224 0.000 0.901 238 L HN 0.165 nan 8.230 nan 0.000 0.433 239 L N -0.544 120.773 121.223 0.157 0.000 2.083 239 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 239 L C 2.636 179.680 176.870 0.290 0.000 1.083 239 L CA 1.324 56.313 54.840 0.248 0.000 0.752 239 L CB -1.059 41.121 42.059 0.202 0.000 0.899 239 L HN 0.315 nan 8.230 nan 0.000 0.433 240 G N 0.130 109.062 108.800 0.219 0.000 2.404 240 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.215 240 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.215 240 G C 1.554 176.471 174.900 0.029 0.000 1.174 240 G CA 0.709 45.924 45.100 0.192 0.000 0.780 240 G HN 0.221 nan 8.290 nan 0.000 0.537 241 L N 1.530 122.754 121.223 0.001 0.000 1.990 241 L HA 0.023 4.359 4.340 -0.007 0.000 0.213 241 L C 2.996 179.868 176.870 0.002 0.000 1.072 241 L CA 2.518 57.353 54.840 -0.009 0.000 0.755 241 L CB -0.817 41.266 42.059 0.040 0.000 0.889 241 L HN 0.236 nan 8.230 nan 0.000 0.432 242 A N -1.805 121.030 122.820 0.025 0.000 1.873 242 A HA -0.189 4.127 4.320 -0.007 0.000 0.215 242 A C 2.113 179.594 177.584 -0.172 0.000 1.186 242 A CA 1.833 53.816 52.037 -0.091 0.000 0.616 242 A CB -1.003 17.926 19.000 -0.119 0.000 0.823 242 A HN 0.571 nan 8.150 nan 0.000 0.442 243 Y N -1.026 119.283 120.300 0.014 0.000 2.365 243 Y HA 0.001 4.547 4.550 -0.006 0.000 0.293 243 Y C 2.609 178.487 175.900 -0.036 0.000 1.119 243 Y CA 1.525 59.614 58.100 -0.018 0.000 1.203 243 Y CB 0.038 38.487 38.460 -0.017 0.000 1.026 243 Y HN 0.424 nan 8.280 nan 0.000 0.549 244 Q N -1.006 118.859 119.800 0.110 0.000 2.297 244 Q HA 0.047 4.383 4.340 -0.007 0.000 0.203 244 Q C 2.006 178.001 176.000 -0.007 0.000 0.931 244 Q CA 1.016 56.842 55.803 0.037 0.000 0.885 244 Q CB 0.074 28.834 28.738 0.038 0.000 0.991 244 Q HN 0.476 nan 8.270 nan 0.000 0.498 245 G N -0.396 108.391 108.800 -0.021 0.000 2.743 245 G HA2 0.102 4.058 3.960 -0.007 0.000 0.206 245 G HA3 0.102 4.058 3.960 -0.007 0.000 0.206 245 G C 1.000 175.886 174.900 -0.024 0.000 1.115 245 G CA -0.146 44.935 45.100 -0.031 0.000 0.782 245 G HN 0.185 nan 8.290 nan 0.000 0.524 246 M N 0.701 120.278 119.600 -0.037 0.000 2.589 246 M HA 0.276 4.752 4.480 -0.007 0.000 0.344 246 M C 0.612 176.882 176.300 -0.049 0.000 1.168 246 M CA -0.328 54.949 55.300 -0.038 0.000 0.956 246 M CB 0.340 32.912 32.600 -0.046 0.000 1.370 246 M HN 0.138 nan 8.290 nan 0.000 0.518 247 N N 2.282 120.953 118.700 -0.048 0.000 2.721 247 N HA -0.157 4.579 4.740 -0.007 0.000 0.249 247 N C -0.317 175.129 175.510 -0.106 0.000 1.072 247 N CA 0.715 53.736 53.050 -0.050 0.000 0.710 247 N CB -0.509 37.977 38.487 -0.003 0.000 0.993 247 N HN 0.589 nan 8.380 nan 0.000 0.547 248 A N 0.498 123.177 122.820 -0.234 0.000 2.531 248 A HA 0.304 4.620 4.320 -0.007 0.000 0.236 248 A C 1.062 178.487 177.584 -0.265 0.000 1.062 248 A CA 0.719 52.540 52.037 -0.361 0.000 0.760 248 A CB 0.146 18.601 19.000 -0.908 0.000 0.995 248 A HN 0.573 nan 8.150 nan 0.000 0.501 249 D N 0.093 120.465 120.400 -0.046 0.000 3.039 249 D HA -0.212 4.424 4.640 -0.007 0.000 0.222 249 D C 0.487 176.631 176.300 -0.259 0.000 1.179 249 D CA 1.854 55.874 54.000 0.034 0.000 0.880 249 D CB -1.379 39.500 40.800 0.132 0.000 1.115 249 D HN 0.872 nan 8.370 nan 0.000 0.416 250 N N -1.716 116.668 118.700 -0.527 0.000 2.741 250 N HA -0.243 4.493 4.740 -0.007 0.000 0.251 250 N C 0.835 176.209 175.510 -0.227 0.000 1.112 250 N CA 0.994 53.652 53.050 -0.655 0.000 0.750 250 N CB -1.061 36.701 38.487 -1.208 0.000 1.119 250 N HN 0.430 nan 8.380 nan 0.000 0.561 251 L N -0.760 120.388 121.223 -0.125 0.000 2.072 251 L HA 0.119 4.455 4.340 -0.007 0.000 0.205 251 L C 1.915 178.760 176.870 -0.041 0.000 1.079 251 L CA 1.498 56.292 54.840 -0.077 0.000 0.752 251 L CB -0.543 41.459 42.059 -0.096 0.000 0.906 251 L HN 0.118 nan 8.230 nan 0.000 0.436 252 V N -0.424 119.478 119.914 -0.020 0.000 2.295 252 V HA -0.315 3.801 4.120 -0.007 0.000 0.246 252 V C 2.354 178.456 176.094 0.014 0.000 1.049 252 V CA 2.235 64.529 62.300 -0.011 0.000 1.024 252 V CB -0.824 30.998 31.823 -0.001 0.000 0.648 252 V HN 0.525 nan 8.190 nan 0.000 0.447 253 F N 1.356 121.241 119.950 -0.109 0.000 2.095 253 F HA -0.214 4.309 4.527 -0.007 0.000 0.298 253 F C 2.200 177.948 175.800 -0.087 0.000 1.104 253 F CA 2.161 60.103 58.000 -0.097 0.000 1.232 253 F CB -0.307 38.616 39.000 -0.129 0.000 0.987 253 F HN 0.212 nan 8.300 nan 0.000 0.475 254 D N 0.220 120.707 120.400 0.145 0.000 2.219 254 D HA -0.109 4.527 4.640 -0.007 0.000 0.205 254 D C 2.402 178.683 176.300 -0.030 0.000 0.970 254 D CA 1.042 55.080 54.000 0.064 0.000 0.851 254 D CB -0.294 40.536 40.800 0.051 0.000 0.943 254 D HN 0.333 nan 8.370 nan 0.000 0.488 255 L N -0.025 121.174 121.223 -0.040 0.000 2.109 255 L HA -0.103 4.233 4.340 -0.007 0.000 0.207 255 L C 2.428 179.253 176.870 -0.074 0.000 1.086 255 L CA 0.454 55.270 54.840 -0.041 0.000 0.760 255 L CB -0.182 41.861 42.059 -0.027 0.000 0.910 255 L HN -0.068 nan 8.230 nan 0.000 0.437 256 V N 0.053 119.890 119.914 -0.128 0.000 2.358 256 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 256 V C 2.542 178.516 176.094 -0.200 0.000 1.047 256 V CA 1.797 63.998 62.300 -0.166 0.000 1.035 256 V CB -0.490 31.201 31.823 -0.221 0.000 0.658 256 V HN 0.421 nan 8.190 nan 0.000 0.452 257 K N 0.413 120.646 120.400 -0.278 0.000 2.032 257 K HA -0.182 4.134 4.320 -0.007 0.000 0.209 257 K C 2.111 178.647 176.600 -0.108 0.000 1.048 257 K CA 1.664 57.815 56.287 -0.226 0.000 0.927 257 K CB -0.342 32.025 32.500 -0.222 0.000 0.712 257 K HN 0.437 nan 8.250 nan 0.000 0.441 258 A N 0.713 123.489 122.820 -0.072 0.000 2.067 258 A HA -0.068 4.248 4.320 -0.007 0.000 0.219 258 A C 1.392 178.959 177.584 -0.030 0.000 1.158 258 A CA 1.286 53.302 52.037 -0.035 0.000 0.661 258 A CB -0.132 18.859 19.000 -0.015 0.000 0.801 258 A HN 0.390 nan 8.150 nan 0.000 0.452 259 N N -1.354 117.321 118.700 -0.041 0.000 2.159 259 N HA 0.041 4.777 4.740 -0.007 0.000 0.217 259 N C 1.519 177.009 175.510 -0.033 0.000 1.223 259 N CA 0.742 53.777 53.050 -0.025 0.000 0.896 259 N CB 0.547 39.027 38.487 -0.012 0.000 1.064 259 N HN 0.408 nan 8.380 nan 0.000 0.518 260 G N 1.438 110.205 108.800 -0.054 0.000 2.421 260 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.217 260 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.217 260 G C 1.618 176.496 174.900 -0.036 0.000 1.143 260 G CA 0.570 45.638 45.100 -0.054 0.000 0.784 260 G HN 0.211 nan 8.290 nan 0.000 0.541 261 K N -0.035 120.347 120.400 -0.031 0.000 2.116 261 K HA 0.062 4.378 4.320 -0.007 0.000 0.203 261 K C 1.510 178.103 176.600 -0.012 0.000 1.052 261 K CA 1.178 57.453 56.287 -0.020 0.000 0.952 261 K CB 0.128 32.618 32.500 -0.017 0.000 0.729 261 K HN 0.314 nan 8.250 nan 0.000 0.446 262 E N -0.441 119.754 120.200 -0.010 0.000 2.712 262 E HA 0.096 4.442 4.350 -0.007 0.000 0.221 262 E C 0.275 176.875 176.600 -0.000 0.000 0.943 262 E CA -0.393 56.005 56.400 -0.004 0.000 1.259 262 E CB 1.324 31.023 29.700 -0.002 0.000 1.167 262 E HN 0.187 nan 8.360 nan 0.000 0.569 263 G N 1.341 110.140 108.800 -0.002 0.000 2.616 263 G HA2 0.386 4.342 3.960 -0.007 0.000 0.268 263 G HA3 0.386 4.342 3.960 -0.007 0.000 0.268 263 G C 0.201 175.109 174.900 0.013 0.000 1.213 263 G CA 0.229 45.333 45.100 0.006 0.000 0.926 263 G HN 0.066 nan 8.290 nan 0.000 0.523 264 T N -3.813 110.755 114.554 0.024 0.000 2.838 264 T HA 0.386 4.732 4.350 -0.007 0.000 0.292 264 T C 1.131 175.865 174.700 0.057 0.000 1.113 264 T CA -0.207 61.913 62.100 0.033 0.000 1.008 264 T CB 1.297 70.182 68.868 0.028 0.000 1.259 264 T HN 0.230 nan 8.240 nan 0.000 0.520 265 V N 1.139 121.100 119.914 0.078 0.000 2.332 265 V HA -0.027 4.089 4.120 -0.007 0.000 0.248 265 V C 2.896 179.064 176.094 0.124 0.000 1.055 265 V CA 2.617 64.998 62.300 0.135 0.000 1.038 265 V CB -1.444 30.478 31.823 0.164 0.000 0.651 265 V HN 1.107 nan 8.190 nan 0.000 0.450 266 G N 0.026 108.873 108.800 0.079 0.000 2.422 266 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.218 266 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.218 266 G C 1.848 176.776 174.900 0.047 0.000 1.146 266 G CA 1.358 46.490 45.100 0.053 0.000 0.769 266 G HN 0.659 nan 8.290 nan 0.000 0.547 267 S N -0.033 115.695 115.700 0.046 0.000 2.436 267 S HA 0.002 4.468 4.470 -0.007 0.000 0.228 267 S C 2.245 176.875 174.600 0.050 0.000 1.014 267 S CA 1.112 59.335 58.200 0.038 0.000 0.950 267 S CB -0.134 63.083 63.200 0.028 0.000 0.784 267 S HN 0.086 nan 8.310 nan 0.000 0.504 268 V N 2.145 122.104 119.914 0.074 0.000 2.358 268 V HA -0.082 4.034 4.120 -0.007 0.000 0.246 268 V C 2.448 178.620 176.094 0.131 0.000 1.047 268 V CA 1.665 64.025 62.300 0.099 0.000 1.035 268 V CB -0.756 31.143 31.823 0.126 0.000 0.658 268 V HN 0.478 nan 8.190 nan 0.000 0.452 269 I N 0.597 121.238 120.570 0.119 0.000 2.163 269 I HA -0.301 3.865 4.170 -0.007 0.000 0.243 269 I C 2.697 178.832 176.117 0.030 0.000 1.085 269 I CA 1.734 63.048 61.300 0.022 0.000 1.347 269 I CB -0.595 37.348 38.000 -0.095 0.000 1.044 269 I HN 0.307 nan 8.210 nan 0.000 0.408 270 A N 0.346 123.182 122.820 0.027 0.000 1.902 270 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 270 A C 1.936 179.537 177.584 0.028 0.000 1.181 270 A CA 2.223 54.270 52.037 0.017 0.000 0.623 270 A CB -0.644 18.367 19.000 0.019 0.000 0.818 270 A HN 0.358 nan 8.150 nan 0.000 0.443 271 D N -0.393 120.032 120.400 0.042 0.000 2.144 271 D HA -0.121 4.515 4.640 -0.007 0.000 0.199 271 D C 1.845 178.184 176.300 0.064 0.000 0.984 271 D CA 0.776 54.804 54.000 0.045 0.000 0.834 271 D CB -0.261 40.563 40.800 0.039 0.000 0.955 271 D HN 0.310 nan 8.370 nan 0.000 0.465 272 L N 0.703 121.979 121.223 0.088 0.000 2.109 272 L HA -0.077 4.259 4.340 -0.007 0.000 0.207 272 L C 2.032 178.997 176.870 0.159 0.000 1.086 272 L CA 1.040 55.955 54.840 0.126 0.000 0.760 272 L CB -0.558 41.594 42.059 0.154 0.000 0.910 272 L HN -0.078 nan 8.230 nan 0.000 0.437 273 V N 0.693 120.671 119.914 0.105 0.000 2.343 273 V HA -0.292 3.824 4.120 -0.007 0.000 0.247 273 V C 2.659 178.746 176.094 -0.012 0.000 1.051 273 V CA 1.996 64.314 62.300 0.029 0.000 1.036 273 V CB -0.630 31.126 31.823 -0.111 0.000 0.654 273 V HN 0.556 nan 8.190 nan 0.000 0.451 274 E N 0.625 120.833 120.200 0.014 0.000 2.051 274 E HA -0.314 4.032 4.350 -0.007 0.000 0.192 274 E C 2.363 179.002 176.600 0.065 0.000 0.991 274 E CA 1.697 58.112 56.400 0.026 0.000 0.799 274 E CB -0.105 29.613 29.700 0.030 0.000 0.748 274 E HN 0.431 nan 8.360 nan 0.000 0.449 275 R N 0.789 121.353 120.500 0.107 0.000 2.075 275 R HA -0.018 4.318 4.340 -0.007 0.000 0.232 275 R C 2.078 178.521 176.300 0.239 0.000 1.126 275 R CA 1.756 57.950 56.100 0.158 0.000 0.963 275 R CB -0.873 29.516 30.300 0.148 0.000 0.858 275 R HN 0.232 nan 8.270 nan 0.000 0.435 276 A N 0.664 123.646 122.820 0.270 0.000 1.902 276 A HA -0.126 4.190 4.320 -0.007 0.000 0.217 276 A C 2.080 179.684 177.584 0.032 0.000 1.181 276 A CA 1.575 53.712 52.037 0.167 0.000 0.623 276 A CB -0.752 18.423 19.000 0.291 0.000 0.818 276 A HN 0.379 nan 8.150 nan 0.000 0.443 277 L N 0.213 121.448 121.223 0.020 0.000 2.056 277 L HA -0.146 4.190 4.340 -0.007 0.000 0.207 277 L C 2.393 179.286 176.870 0.039 0.000 1.078 277 L CA 2.638 57.487 54.840 0.015 0.000 0.749 277 L CB -0.597 41.474 42.059 0.021 0.000 0.901 277 L HN 0.630 nan 8.230 nan 0.000 0.433 278 E N -0.709 119.527 120.200 0.060 0.000 2.097 278 E HA -0.283 4.063 4.350 -0.007 0.000 0.196 278 E C 1.029 177.670 176.600 0.068 0.000 1.000 278 E CA 1.820 58.259 56.400 0.065 0.000 0.804 278 E CB -0.142 29.604 29.700 0.077 0.000 0.740 278 E HN 0.550 nan 8.360 nan 0.000 0.454 279 D N -1.053 119.398 120.400 0.085 0.000 2.340 279 D HA 0.093 4.729 4.640 -0.007 0.000 0.220 279 D C 0.986 177.295 176.300 0.014 0.000 1.039 279 D CA 0.955 55.003 54.000 0.080 0.000 0.866 279 D CB 0.482 41.382 40.800 0.168 0.000 0.913 279 D HN 0.434 nan 8.370 nan 0.000 0.523 280 G N 0.246 109.042 108.800 -0.007 0.000 2.136 280 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.242 280 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.242 280 G C 1.217 176.075 174.900 -0.069 0.000 0.989 280 G CA 0.465 45.550 45.100 -0.025 0.000 0.682 280 G HN 0.319 nan 8.290 nan 0.000 0.522 281 V N 0.477 120.308 119.914 -0.137 0.000 2.591 281 V HA 0.208 4.324 4.120 -0.007 0.000 0.249 281 V C 1.641 177.665 176.094 -0.116 0.000 1.053 281 V CA 2.069 64.251 62.300 -0.198 0.000 1.068 281 V CB -0.386 31.151 31.823 -0.477 0.000 0.689 281 V HN 0.785 nan 8.190 nan 0.000 0.462 282 I N -1.476 119.029 120.570 -0.108 0.000 3.108 282 I HA 0.705 4.871 4.170 -0.007 0.000 0.312 282 I C -0.823 175.284 176.117 -0.017 0.000 1.095 282 I CA -1.052 60.174 61.300 -0.124 0.000 1.000 282 I CB 2.399 40.225 38.000 -0.290 0.000 1.229 282 I HN 0.101 nan 8.210 nan 0.000 0.454 283 K N 1.569 121.989 120.400 0.032 0.000 2.556 283 K HA 0.591 4.907 4.320 -0.007 0.000 0.274 283 K C -1.769 174.825 176.600 -0.010 0.000 0.966 283 K CA -0.919 55.390 56.287 0.037 0.000 0.865 283 K CB 2.235 34.721 32.500 -0.024 0.000 1.444 283 K HN 0.442 nan 8.250 nan 0.000 0.433 284 V N 2.324 122.139 119.914 -0.164 0.000 2.521 284 V HA -0.014 4.102 4.120 -0.007 0.000 0.286 284 V C 1.343 177.291 176.094 -0.243 0.000 1.034 284 V CA 0.303 62.352 62.300 -0.418 0.000 1.045 284 V CB 0.765 32.344 31.823 -0.407 0.000 0.974 284 V HN 1.023 nan 8.190 nan 0.000 0.480 285 E N 4.325 124.385 120.200 -0.232 0.000 2.201 285 E HA 0.123 4.469 4.350 -0.007 0.000 0.193 285 E C 0.746 177.270 176.600 -0.127 0.000 0.957 285 E CA 0.355 56.669 56.400 -0.145 0.000 0.858 285 E CB 0.507 30.136 29.700 -0.118 0.000 0.816 285 E HN 0.645 nan 8.360 nan 0.000 0.475 286 K N 0.155 120.466 120.400 -0.147 0.000 2.551 286 K HA 0.174 4.490 4.320 -0.007 0.000 0.269 286 K C -1.666 174.870 176.600 -0.106 0.000 0.949 286 K CA -0.661 55.571 56.287 -0.092 0.000 0.849 286 K CB 1.758 34.225 32.500 -0.054 0.000 1.411 286 K HN -0.138 nan 8.250 nan 0.000 0.432 287 E N 3.759 123.918 120.200 -0.068 0.000 2.151 287 E HA 0.293 4.639 4.350 -0.007 0.000 0.275 287 E C -0.271 176.334 176.600 0.007 0.000 0.936 287 E CA -0.484 55.888 56.400 -0.046 0.000 0.777 287 E CB 1.722 31.393 29.700 -0.049 0.000 1.108 287 E HN 0.433 nan 8.360 nan 0.000 0.401 288 L N 0.659 121.924 121.223 0.070 0.000 2.874 288 L HA 0.355 4.691 4.340 -0.007 0.000 0.229 288 L C 0.681 177.595 176.870 0.073 0.000 1.200 288 L CA -0.752 54.133 54.840 0.075 0.000 0.976 288 L CB 0.449 42.571 42.059 0.105 0.000 1.887 288 L HN 0.322 nan 8.230 nan 0.000 0.543 289 T N 0.611 115.200 114.554 0.059 0.000 2.738 289 T HA 0.045 4.391 4.350 -0.007 0.000 0.293 289 T C -0.453 174.297 174.700 0.083 0.000 0.913 289 T CA -0.133 61.994 62.100 0.046 0.000 1.103 289 T CB -0.160 68.721 68.868 0.022 0.000 0.880 289 T HN 0.543 nan 8.240 nan 0.000 0.526 290 D N 1.854 122.297 120.400 0.072 0.000 2.701 290 D HA -0.216 4.420 4.640 -0.007 0.000 0.235 290 D C -0.545 175.850 176.300 0.158 0.000 1.155 290 D CA 1.169 55.218 54.000 0.081 0.000 0.649 290 D CB -1.145 39.695 40.800 0.067 0.000 1.050 290 D HN 0.735 nan 8.370 nan 0.000 0.425 291 Y N -0.601 119.691 120.300 -0.013 0.000 2.390 291 Y HA 0.289 4.835 4.550 -0.006 0.000 0.324 291 Y C -1.031 174.840 175.900 -0.048 0.000 1.151 291 Y CA -0.956 57.140 58.100 -0.006 0.000 1.053 291 Y CB 1.224 39.690 38.460 0.009 0.000 1.277 291 Y HN -0.261 nan 8.280 nan 0.000 0.432 292 K N 5.244 125.362 120.400 -0.471 0.000 2.211 292 K HA 0.564 4.880 4.320 -0.007 0.000 0.275 292 K C -1.174 175.076 176.600 -0.583 0.000 1.024 292 K CA -0.900 55.101 56.287 -0.477 0.000 0.887 292 K CB 1.794 33.949 32.500 -0.575 0.000 1.084 292 K HN 0.390 nan 8.250 nan 0.000 0.463 293 V N 4.835 124.557 119.914 -0.321 0.000 2.385 293 V HA 0.135 4.251 4.120 -0.007 0.000 0.269 293 V C -0.526 175.372 176.094 -0.327 0.000 1.043 293 V CA -0.623 61.581 62.300 -0.160 0.000 0.906 293 V CB -0.453 31.361 31.823 -0.014 0.000 0.995 293 V HN 0.537 nan 8.190 nan 0.000 0.467 294 Y N 2.897 123.085 120.300 -0.186 0.000 2.301 294 Y HA 0.671 5.218 4.550 -0.006 0.000 0.325 294 Y C 0.937 176.690 175.900 -0.244 0.000 1.203 294 Y CA 0.172 58.132 58.100 -0.233 0.000 1.255 294 Y CB 1.559 39.824 38.460 -0.326 0.000 1.232 294 Y HN 0.715 nan 8.280 nan 0.000 0.501 295 G N -0.017 108.732 108.800 -0.084 0.000 2.714 295 G HA2 0.571 4.527 3.960 -0.007 0.000 0.292 295 G HA3 0.571 4.527 3.960 -0.007 0.000 0.292 295 G C -1.365 173.440 174.900 -0.157 0.000 1.308 295 G CA -0.779 44.242 45.100 -0.131 0.000 0.964 295 G HN 0.525 nan 8.290 nan 0.000 0.484 296 T N -1.190 113.274 114.554 -0.150 0.000 2.916 296 T HA 0.417 4.763 4.350 -0.007 0.000 0.305 296 T C -0.705 173.954 174.700 -0.068 0.000 1.119 296 T CA -0.599 61.430 62.100 -0.117 0.000 1.008 296 T CB 1.842 70.631 68.868 -0.132 0.000 1.129 296 T HN 0.274 nan 8.240 nan 0.000 0.480 297 D N 2.027 122.398 120.400 -0.048 0.000 2.339 297 D HA 0.167 4.803 4.640 -0.007 0.000 0.217 297 D C -0.220 176.071 176.300 -0.016 0.000 1.050 297 D CA 0.264 54.245 54.000 -0.031 0.000 0.856 297 D CB 0.517 41.301 40.800 -0.027 0.000 0.922 297 D HN 0.496 nan 8.370 nan 0.000 0.518 298 D N 0.465 120.863 120.400 -0.003 0.000 2.381 298 D HA 0.098 4.734 4.640 -0.007 0.000 0.245 298 D C 0.951 177.294 176.300 0.072 0.000 1.297 298 D CA -0.392 53.618 54.000 0.017 0.000 0.931 298 D CB 0.568 41.368 40.800 0.001 0.000 1.334 298 D HN -0.201 nan 8.370 nan 0.000 0.535 299 L N 2.101 123.375 121.223 0.085 0.000 2.083 299 L HA -0.032 4.304 4.340 -0.007 0.000 0.209 299 L C 2.525 179.531 176.870 0.228 0.000 1.083 299 L CA 1.926 56.878 54.840 0.188 0.000 0.752 299 L CB -0.253 41.876 42.059 0.117 0.000 0.899 299 L HN 0.485 nan 8.230 nan 0.000 0.433 300 A N -1.307 121.597 122.820 0.140 0.000 1.933 300 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 300 A C 2.268 179.883 177.584 0.052 0.000 1.175 300 A CA 2.040 54.140 52.037 0.104 0.000 0.628 300 A CB -0.495 18.533 19.000 0.046 0.000 0.814 300 A HN 0.370 nan 8.150 nan 0.000 0.444 301 M N -1.071 118.550 119.600 0.035 0.000 2.200 301 M HA -0.024 4.452 4.480 -0.007 0.000 0.265 301 M C 1.897 178.176 176.300 -0.036 0.000 1.066 301 M CA 1.238 56.519 55.300 -0.031 0.000 1.127 301 M CB -0.550 32.000 32.600 -0.084 0.000 1.379 301 M HN 0.706 nan 8.290 nan 0.000 0.420 302 W N 0.622 121.845 121.300 -0.129 0.000 2.338 302 W HA -0.293 4.364 4.660 -0.005 0.000 0.304 302 W C 1.701 178.210 176.519 -0.017 0.000 1.212 302 W CA 1.834 59.116 57.345 -0.106 0.000 1.264 302 W CB -0.707 28.713 29.460 -0.068 0.000 1.142 302 W HN 0.428 nan 8.180 nan 0.000 0.512 303 N N 1.099 119.651 118.700 -0.247 0.000 2.120 303 N HA -0.174 4.562 4.740 -0.007 0.000 0.188 303 N C 1.992 177.283 175.510 -0.364 0.000 1.024 303 N CA 2.781 55.568 53.050 -0.440 0.000 0.852 303 N CB -0.716 37.596 38.487 -0.292 0.000 1.003 303 N HN 0.110 nan 8.380 nan 0.000 0.424 304 A N -0.867 121.860 122.820 -0.155 0.000 1.930 304 A HA -0.090 4.226 4.320 -0.007 0.000 0.217 304 A C 1.893 179.425 177.584 -0.086 0.000 1.175 304 A CA 0.997 53.011 52.037 -0.039 0.000 0.627 304 A CB -0.994 18.017 19.000 0.017 0.000 0.815 304 A HN 0.441 nan 8.150 nan 0.000 0.443 305 Y N -0.023 120.042 120.300 -0.391 0.000 2.145 305 Y HA -0.085 4.462 4.550 -0.006 0.000 0.286 305 Y C 2.950 178.642 175.900 -0.347 0.000 1.145 305 Y CA 0.592 58.493 58.100 -0.332 0.000 1.148 305 Y CB -0.830 37.485 38.460 -0.241 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.184 122.344 122.820 -0.488 0.000 1.940 306 A HA -0.149 4.167 4.320 -0.007 0.000 0.219 306 A C 2.460 179.932 177.584 -0.188 0.000 1.176 306 A CA 1.909 53.661 52.037 -0.476 0.000 0.631 306 A CB -1.196 17.243 19.000 -0.934 0.000 0.814 306 A HN 0.401 nan 8.150 nan 0.000 0.446 307 A N -0.234 122.465 122.820 -0.203 0.000 1.898 307 A HA 0.201 4.517 4.320 -0.007 0.000 0.216 307 A C 2.487 180.013 177.584 -0.096 0.000 1.181 307 A CA 1.926 53.905 52.037 -0.097 0.000 0.620 307 A CB -0.938 18.119 19.000 0.094 0.000 0.819 307 A HN 1.035 nan 8.150 nan 0.000 0.442 308 A N -0.422 122.358 122.820 -0.066 0.000 1.933 308 A HA 0.136 4.452 4.320 -0.007 0.000 0.218 308 A C 2.387 179.902 177.584 -0.114 0.000 1.175 308 A CA 1.845 53.846 52.037 -0.061 0.000 0.628 308 A CB -1.332 17.643 19.000 -0.042 0.000 0.814 308 A HN 0.711 nan 8.150 nan 0.000 0.444 309 G N -0.178 108.558 108.800 -0.106 0.000 2.422 309 G HA2 -0.149 3.808 3.960 -0.007 0.000 0.218 309 G HA3 -0.149 3.808 3.960 -0.007 0.000 0.218 309 G C 1.476 176.103 174.900 -0.454 0.000 1.146 309 G CA 1.210 46.268 45.100 -0.070 0.000 0.769 309 G HN 0.506 nan 8.290 nan 0.000 0.547 310 L N 0.089 120.806 121.223 -0.843 0.000 2.046 310 L HA 0.088 4.424 4.340 -0.007 0.000 0.208 310 L C 2.647 179.232 176.870 -0.476 0.000 1.077 310 L CA 2.268 56.428 54.840 -1.133 0.000 0.747 310 L CB -0.428 41.191 42.059 -0.734 0.000 0.896 310 L HN 0.264 nan 8.230 nan 0.000 0.432 311 M N -0.074 119.364 119.600 -0.270 0.000 2.080 311 M HA -0.121 4.355 4.480 -0.007 0.000 0.260 311 M C 2.195 178.420 176.300 -0.124 0.000 1.068 311 M CA 2.231 57.443 55.300 -0.146 0.000 1.109 311 M CB -0.779 31.770 32.600 -0.086 0.000 1.342 311 M HN 0.296 nan 8.290 nan 0.000 0.405 312 A N -0.471 122.274 122.820 -0.126 0.000 1.930 312 A HA 0.113 4.429 4.320 -0.007 0.000 0.217 312 A C 2.343 179.883 177.584 -0.073 0.000 1.175 312 A CA 1.857 53.844 52.037 -0.084 0.000 0.627 312 A CB -1.359 17.601 19.000 -0.067 0.000 0.815 312 A HN 0.657 nan 8.150 nan 0.000 0.443 313 A N -1.045 121.715 122.820 -0.099 0.000 1.930 313 A HA -0.048 4.268 4.320 -0.007 0.000 0.217 313 A C 2.273 179.841 177.584 -0.026 0.000 1.175 313 A CA 2.162 54.183 52.037 -0.027 0.000 0.627 313 A CB -1.092 17.923 19.000 0.026 0.000 0.815 313 A HN 0.412 nan 8.150 nan 0.000 0.443 314 T N -0.006 114.509 114.554 -0.064 0.000 2.777 314 T HA -0.118 4.228 4.350 -0.007 0.000 0.266 314 T C 1.935 176.625 174.700 -0.017 0.000 1.040 314 T CA 1.763 63.848 62.100 -0.025 0.000 1.141 314 T CB -0.290 68.557 68.868 -0.034 0.000 0.868 314 T HN 0.444 nan 8.240 nan 0.000 0.444 315 M N 0.412 119.993 119.600 -0.033 0.000 2.159 315 M HA -0.064 4.412 4.480 -0.007 0.000 0.263 315 M C 2.369 178.653 176.300 -0.027 0.000 1.063 315 M CA 1.115 56.397 55.300 -0.030 0.000 1.110 315 M CB -0.367 32.204 32.600 -0.047 0.000 1.374 315 M HN 0.091 nan 8.290 nan 0.000 0.411 316 V N 0.393 120.292 119.914 -0.025 0.000 2.379 316 V HA -0.212 3.904 4.120 -0.007 0.000 0.245 316 V C 2.047 178.141 176.094 -0.000 0.000 1.044 316 V CA 1.841 64.131 62.300 -0.017 0.000 1.036 316 V CB -0.683 31.134 31.823 -0.010 0.000 0.664 316 V HN 0.478 nan 8.190 nan 0.000 0.453 317 N N -0.030 118.677 118.700 0.012 0.000 2.148 317 N HA -0.128 4.608 4.740 -0.007 0.000 0.186 317 N C 1.858 177.380 175.510 0.019 0.000 1.031 317 N CA 1.411 54.475 53.050 0.023 0.000 0.848 317 N CB -0.110 38.401 38.487 0.040 0.000 1.005 317 N HN 0.300 nan 8.380 nan 0.000 0.427 318 Q N -0.559 119.252 119.800 0.019 0.000 2.245 318 Q HA 0.253 4.589 4.340 -0.007 0.000 0.201 318 Q C 1.855 177.863 176.000 0.013 0.000 0.955 318 Q CA 1.089 56.905 55.803 0.021 0.000 0.870 318 Q CB -0.672 28.084 28.738 0.029 0.000 0.945 318 Q HN 0.460 nan 8.270 nan 0.000 0.461 319 G N 0.070 108.873 108.800 0.004 0.000 2.422 319 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.218 319 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.218 319 G C 1.423 176.322 174.900 -0.002 0.000 1.146 319 G CA 0.836 45.934 45.100 -0.003 0.000 0.769 319 G HN 0.442 nan 8.290 nan 0.000 0.547 320 A N 1.052 123.872 122.820 -0.000 0.000 1.898 320 A HA 0.371 4.687 4.320 -0.007 0.000 0.216 320 A C 2.715 180.301 177.584 0.005 0.000 1.181 320 A CA 2.022 54.059 52.037 0.000 0.000 0.620 320 A CB -0.595 18.405 19.000 0.001 0.000 0.819 320 A HN 0.721 nan 8.150 nan 0.000 0.442 321 A N -1.761 121.065 122.820 0.010 0.000 2.119 321 A HA 0.120 4.436 4.320 -0.007 0.000 0.216 321 A C 1.143 178.734 177.584 0.012 0.000 1.152 321 A CA 0.585 52.629 52.037 0.012 0.000 0.708 321 A CB -0.199 18.812 19.000 0.018 0.000 0.805 321 A HN 0.349 nan 8.150 nan 0.000 0.460 322 R N -1.808 118.699 120.500 0.011 0.000 3.405 322 R HA -0.213 4.123 4.340 -0.007 0.000 0.258 322 R C -0.115 176.195 176.300 0.017 0.000 1.030 322 R CA 0.951 57.059 56.100 0.013 0.000 0.691 322 R CB -2.778 27.528 30.300 0.009 0.000 1.093 322 R HN 1.173 nan 8.270 nan 0.000 0.448 323 A N -1.310 121.523 122.820 0.022 0.000 2.429 323 A HA 0.730 5.046 4.320 -0.007 0.000 0.289 323 A C 0.695 178.298 177.584 0.033 0.000 1.043 323 A CA 0.078 52.130 52.037 0.025 0.000 0.722 323 A CB 1.595 20.609 19.000 0.023 0.000 1.243 323 A HN 0.205 nan 8.150 nan 0.000 0.415 324 A N 1.671 124.516 122.820 0.041 0.000 2.067 324 A HA -0.045 4.271 4.320 -0.007 0.000 0.217 324 A C 1.890 179.505 177.584 0.051 0.000 1.156 324 A CA 1.478 53.548 52.037 0.055 0.000 0.683 324 A CB -0.471 18.573 19.000 0.074 0.000 0.808 324 A HN 1.023 nan 8.150 nan 0.000 0.455 325 Q N -0.604 119.215 119.800 0.032 0.000 2.152 325 Q HA -0.139 4.197 4.340 -0.007 0.000 0.206 325 Q C 1.691 177.699 176.000 0.013 0.000 0.985 325 Q CA 1.707 57.510 55.803 -0.001 0.000 0.863 325 Q CB -0.940 27.785 28.738 -0.022 0.000 0.904 325 Q HN 0.407 nan 8.270 nan 0.000 0.422 326 G N 1.048 109.874 108.800 0.043 0.000 2.776 326 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.209 326 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.209 326 G C 1.294 176.211 174.900 0.028 0.000 1.145 326 G CA 0.371 45.498 45.100 0.046 0.000 0.791 326 G HN 0.270 nan 8.290 nan 0.000 0.530 327 V N 1.847 121.777 119.914 0.027 0.000 2.392 327 V HA -0.238 3.878 4.120 -0.007 0.000 0.249 327 V C 3.103 179.212 176.094 0.025 0.000 1.059 327 V CA 3.001 65.338 62.300 0.060 0.000 1.051 327 V CB -0.403 31.499 31.823 0.131 0.000 0.658 327 V HN 0.565 nan 8.190 nan 0.000 0.455 328 S N -1.109 114.465 115.700 -0.210 0.000 2.382 328 S HA -0.222 4.244 4.470 -0.007 0.000 0.228 328 S C 2.172 176.716 174.600 -0.094 0.000 1.027 328 S CA 1.975 59.957 58.200 -0.363 0.000 0.991 328 S CB -0.778 61.861 63.200 -0.934 0.000 0.823 328 S HN 0.624 nan 8.310 nan 0.000 0.469 329 S N 1.131 116.821 115.700 -0.018 0.000 2.371 329 S HA -0.070 4.396 4.470 -0.007 0.000 0.224 329 S C 1.968 176.668 174.600 0.166 0.000 1.029 329 S CA 1.621 59.894 58.200 0.121 0.000 0.978 329 S CB -1.128 62.153 63.200 0.135 0.000 0.833 329 S HN 0.708 nan 8.310 nan 0.000 0.466 330 T N 2.873 117.499 114.554 0.119 0.000 2.746 330 T HA 0.001 4.347 4.350 -0.007 0.000 0.267 330 T C 1.700 176.469 174.700 0.114 0.000 1.039 330 T CA 1.382 63.563 62.100 0.134 0.000 1.142 330 T CB -0.422 68.497 68.868 0.084 0.000 0.866 330 T HN 0.312 nan 8.240 nan 0.000 0.444 331 L N 0.211 121.476 121.223 0.072 0.000 2.191 331 L HA -0.002 4.334 4.340 -0.007 0.000 0.212 331 L C 2.333 179.216 176.870 0.023 0.000 1.103 331 L CA 0.775 55.651 54.840 0.059 0.000 0.769 331 L CB -0.399 41.720 42.059 0.100 0.000 0.908 331 L HN 0.262 nan 8.230 nan 0.000 0.438 332 L N -1.612 119.567 121.223 -0.073 0.000 2.062 332 L HA -0.176 4.160 4.340 -0.007 0.000 0.202 332 L C 2.329 178.991 176.870 -0.346 0.000 1.079 332 L CA 1.225 55.885 54.840 -0.300 0.000 0.755 332 L CB -0.188 41.535 42.059 -0.560 0.000 0.913 332 L HN 0.104 nan 8.230 nan 0.000 0.445 333 Y N -1.847 118.511 120.300 0.096 0.000 2.516 333 Y HA -0.202 4.343 4.550 -0.007 0.000 0.291 333 Y C 2.166 178.141 175.900 0.124 0.000 1.131 333 Y CA 0.799 58.955 58.100 0.094 0.000 1.281 333 Y CB -0.716 37.780 38.460 0.061 0.000 1.013 333 Y HN 0.254 nan 8.280 nan 0.000 0.554 334 Y N 1.274 121.638 120.300 0.107 0.000 2.165 334 Y HA -0.291 4.255 4.550 -0.006 0.000 0.286 334 Y C 2.024 177.961 175.900 0.062 0.000 1.155 334 Y CA 1.855 60.001 58.100 0.077 0.000 1.164 334 Y CB -0.373 38.110 38.460 0.037 0.000 0.978 334 Y HN 0.057 nan 8.280 nan 0.000 0.513 335 N N 0.117 118.928 118.700 0.185 0.000 2.171 335 N HA -0.162 4.574 4.740 -0.007 0.000 0.184 335 N C 1.469 177.001 175.510 0.037 0.000 1.021 335 N CA 1.523 54.624 53.050 0.084 0.000 0.854 335 N CB -0.537 38.010 38.487 0.100 0.000 0.994 335 N HN 0.466 nan 8.380 nan 0.000 0.426 336 D N 1.138 121.577 120.400 0.065 0.000 2.097 336 D HA -0.036 4.600 4.640 -0.007 0.000 0.195 336 D C 2.193 178.645 176.300 0.254 0.000 0.989 336 D CA 0.707 54.806 54.000 0.165 0.000 0.827 336 D CB -0.116 40.787 40.800 0.171 0.000 0.966 336 D HN 0.117 nan 8.370 nan 0.000 0.456 337 L N 0.183 121.522 121.223 0.193 0.000 2.083 337 L HA -0.087 4.249 4.340 -0.007 0.000 0.209 337 L C 2.652 179.571 176.870 0.083 0.000 1.083 337 L CA 0.660 55.601 54.840 0.169 0.000 0.752 337 L CB -0.285 41.834 42.059 0.099 0.000 0.899 337 L HN 0.140 nan 8.230 nan 0.000 0.433 338 I N -0.382 120.152 120.570 -0.059 0.000 2.394 338 I HA -0.249 3.917 4.170 -0.007 0.000 0.251 338 I C 2.316 178.440 176.117 0.012 0.000 1.136 338 I CA 1.177 62.429 61.300 -0.079 0.000 1.425 338 I CB 0.100 37.958 38.000 -0.238 0.000 1.079 338 I HN 0.308 nan 8.210 nan 0.000 0.425 339 E N 0.118 120.304 120.200 -0.022 0.000 2.072 339 E HA -0.206 4.140 4.350 -0.007 0.000 0.191 339 E C 1.877 178.323 176.600 -0.257 0.000 0.985 339 E CA 1.346 57.653 56.400 -0.154 0.000 0.801 339 E CB -0.107 29.400 29.700 -0.323 0.000 0.750 339 E HN 0.454 nan 8.360 nan 0.000 0.452 340 F N 0.725 120.734 119.950 0.098 0.000 2.558 340 F HA -0.020 4.502 4.527 -0.009 0.000 0.298 340 F C 2.278 178.203 175.800 0.208 0.000 1.119 340 F CA 0.639 58.721 58.000 0.137 0.000 1.451 340 F CB 0.085 39.139 39.000 0.091 0.000 1.091 340 F HN -0.039 nan 8.300 nan 0.000 0.563 341 E N 0.356 120.698 120.200 0.238 0.000 2.107 341 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 341 E C 2.005 178.654 176.600 0.082 0.000 0.982 341 E CA 2.023 58.511 56.400 0.147 0.000 0.809 341 E CB -0.170 29.561 29.700 0.052 0.000 0.756 341 E HN 0.350 nan 8.360 nan 0.000 0.459 342 T N -5.479 109.111 114.554 0.061 0.000 2.989 342 T HA 0.317 4.663 4.350 -0.007 0.000 0.250 342 T C 1.585 176.341 174.700 0.093 0.000 0.981 342 T CA 0.419 62.524 62.100 0.009 0.000 0.980 342 T CB 0.231 68.978 68.868 -0.202 0.000 1.133 342 T HN 0.312 nan 8.240 nan 0.000 0.489 343 G N 1.755 110.598 108.800 0.071 0.000 2.148 343 G HA2 -0.198 3.759 3.960 -0.007 0.000 0.254 343 G HA3 -0.198 3.759 3.960 -0.007 0.000 0.254 343 G C -0.116 174.743 174.900 -0.069 0.000 0.981 343 G CA 0.433 45.546 45.100 0.021 0.000 0.670 343 G HN 0.667 nan 8.290 nan 0.000 0.528 344 L N 1.554 122.708 121.223 -0.114 0.000 2.334 344 L HA 0.523 4.859 4.340 -0.007 0.000 0.275 344 L C -1.530 175.372 176.870 0.054 0.000 1.036 344 L CA -2.412 52.327 54.840 -0.167 0.000 0.807 344 L CB 1.628 43.328 42.059 -0.598 0.000 1.231 344 L HN -0.067 nan 8.230 nan 0.000 0.438 345 P HA 0.107 nan 4.420 nan 0.000 0.275 345 P C -0.609 176.913 177.300 0.369 0.000 1.228 345 P CA -0.411 62.824 63.100 0.225 0.000 0.786 345 P CB 1.255 33.102 31.700 0.246 0.000 0.927 346 S N 1.512 117.329 115.700 0.195 0.000 2.640 346 S HA 0.218 4.684 4.470 -0.007 0.000 0.262 346 S C 0.461 175.047 174.600 -0.024 0.000 1.232 346 S CA -0.748 57.519 58.200 0.111 0.000 0.988 346 S CB -0.265 62.967 63.200 0.054 0.000 1.034 346 S HN 0.267 nan 8.310 nan 0.000 0.569 347 V N 2.032 121.863 119.914 -0.138 0.000 2.599 347 V HA 0.121 4.237 4.120 -0.007 0.000 0.300 347 V C 0.701 176.479 176.094 -0.526 0.000 1.034 347 V CA 1.039 63.107 62.300 -0.387 0.000 1.115 347 V CB -0.266 31.378 31.823 -0.298 0.000 0.934 347 V HN 1.078 nan 8.190 nan 0.000 0.485 348 D N 4.332 124.140 120.400 -0.987 0.000 2.870 348 D HA -0.255 4.381 4.640 -0.007 0.000 0.228 348 D C 0.101 176.006 176.300 -0.657 0.000 1.147 348 D CA 0.824 54.206 54.000 -1.029 0.000 0.757 348 D CB -0.997 39.431 40.800 -0.620 0.000 1.091 348 D HN 0.651 nan 8.370 nan 0.000 0.429 349 F N -2.331 117.535 119.950 -0.140 0.000 3.090 349 F HA -0.151 4.373 4.527 -0.005 0.000 0.282 349 F C 1.835 177.609 175.800 -0.043 0.000 0.923 349 F CA 1.659 59.623 58.000 -0.059 0.000 0.977 349 F CB -1.958 37.021 39.000 -0.035 0.000 0.954 349 F HN 0.467 nan 8.300 nan 0.000 0.695 350 G N -1.376 107.453 108.800 0.049 0.000 2.213 350 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.226 350 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.226 350 G C 1.163 176.064 174.900 0.002 0.000 0.992 350 G CA 0.177 45.295 45.100 0.030 0.000 0.632 350 G HN 0.498 nan 8.290 nan 0.000 0.511 351 K N 0.255 120.640 120.400 -0.025 0.000 2.296 351 K HA 0.299 4.615 4.320 -0.007 0.000 0.200 351 K C 2.403 179.011 176.600 0.013 0.000 1.048 351 K CA 1.023 57.313 56.287 0.005 0.000 0.966 351 K CB 0.120 32.625 32.500 0.009 0.000 0.754 351 K HN 0.318 nan 8.250 nan 0.000 0.466 352 V N 1.724 121.622 119.914 -0.027 0.000 2.307 352 V HA -0.247 3.869 4.120 -0.007 0.000 0.245 352 V C 2.305 178.409 176.094 0.016 0.000 1.045 352 V CA 1.824 64.128 62.300 0.007 0.000 1.024 352 V CB -0.359 31.456 31.823 -0.012 0.000 0.651 352 V HN 0.382 nan 8.190 nan 0.000 0.449 353 E N 0.343 120.542 120.200 -0.002 0.000 2.058 353 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 353 E C 2.274 178.865 176.600 -0.016 0.000 0.997 353 E CA 1.547 57.934 56.400 -0.021 0.000 0.801 353 E CB -0.483 29.203 29.700 -0.024 0.000 0.746 353 E HN 0.577 nan 8.360 nan 0.000 0.450 354 G N -0.266 108.532 108.800 -0.003 0.000 2.421 354 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.216 354 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.216 354 G C 1.621 176.529 174.900 0.014 0.000 1.171 354 G CA 1.312 46.405 45.100 -0.011 0.000 0.775 354 G HN 0.277 nan 8.290 nan 0.000 0.543 355 T N 1.733 116.326 114.554 0.064 0.000 2.665 355 T HA -0.117 4.229 4.350 -0.007 0.000 0.268 355 T C 2.756 177.548 174.700 0.154 0.000 1.035 355 T CA 1.812 63.996 62.100 0.141 0.000 1.151 355 T CB -0.393 68.560 68.868 0.142 0.000 0.862 355 T HN 0.390 nan 8.240 nan 0.000 0.438 356 A N 0.597 123.486 122.820 0.115 0.000 1.968 356 A HA 0.039 4.355 4.320 -0.007 0.000 0.217 356 A C 2.576 180.206 177.584 0.077 0.000 1.169 356 A CA 0.936 53.055 52.037 0.135 0.000 0.638 356 A CB -0.806 18.216 19.000 0.037 0.000 0.812 356 A HN 0.355 nan 8.150 nan 0.000 0.446 357 V N -0.097 119.836 119.914 0.030 0.000 2.261 357 V HA -0.205 3.911 4.120 -0.007 0.000 0.246 357 V C 2.812 178.980 176.094 0.124 0.000 1.047 357 V CA 2.185 64.496 62.300 0.019 0.000 1.015 357 V CB -1.329 30.482 31.823 -0.020 0.000 0.642 357 V HN 0.589 nan 8.190 nan 0.000 0.446 358 G N -1.231 107.679 108.800 0.183 0.000 2.422 358 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.218 358 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.218 358 G C 1.525 176.727 174.900 0.503 0.000 1.140 358 G CA 0.756 46.086 45.100 0.382 0.000 0.775 358 G HN 0.439 nan 8.290 nan 0.000 0.545 359 F N 2.643 122.670 119.950 0.128 0.000 2.102 359 F HA -0.063 4.460 4.527 -0.007 0.000 0.298 359 F C 2.715 178.547 175.800 0.054 0.000 1.105 359 F CA 1.426 59.392 58.000 -0.056 0.000 1.239 359 F CB -0.692 38.172 39.000 -0.228 0.000 0.991 359 F HN 0.163 nan 8.300 nan 0.000 0.474 360 S N 0.622 116.306 115.700 -0.025 0.000 2.359 360 S HA -0.224 4.242 4.470 -0.007 0.000 0.224 360 S C 1.884 176.609 174.600 0.209 0.000 1.035 360 S CA 1.468 59.642 58.200 -0.043 0.000 1.018 360 S CB -1.035 62.125 63.200 -0.067 0.000 0.876 360 S HN 0.524 nan 8.310 nan 0.000 0.448 361 F N 1.688 121.662 119.950 0.041 0.000 2.095 361 F HA -0.049 4.474 4.527 -0.006 0.000 0.298 361 F C 1.321 177.150 175.800 0.048 0.000 1.104 361 F CA 1.138 59.130 58.000 -0.013 0.000 1.232 361 F CB -0.555 38.364 39.000 -0.137 0.000 0.987 361 F HN 0.140 nan 8.300 nan 0.000 0.475 362 F N 0.402 120.362 119.950 0.018 0.000 2.693 362 F HA 0.118 4.641 4.527 -0.007 0.000 0.303 362 F C 1.789 177.703 175.800 0.190 0.000 1.143 362 F CA 0.592 58.579 58.000 -0.022 0.000 1.389 362 F CB -0.620 38.500 39.000 0.199 0.000 1.060 362 F HN 0.138 nan 8.300 nan 0.000 0.535 363 S N -2.796 113.054 115.700 0.250 0.000 2.819 363 S HA 0.168 4.634 4.470 -0.007 0.000 0.249 363 S C 0.134 174.610 174.600 -0.206 0.000 1.030 363 S CA -0.196 58.062 58.200 0.096 0.000 1.052 363 S CB -0.487 62.707 63.200 -0.010 0.000 1.017 363 S HN 0.381 nan 8.310 nan 0.000 0.576 364 H N 1.464 120.530 119.070 -0.006 0.000 2.985 364 H HA 0.474 5.026 4.556 -0.006 0.000 0.246 364 H C 0.175 175.485 175.328 -0.029 0.000 1.181 364 H CA 0.090 56.133 56.048 -0.007 0.000 0.972 364 H CB 0.733 30.500 29.762 0.008 0.000 2.016 364 H HN 0.477 nan 8.280 nan 0.000 0.672 365 S N -0.274 115.413 115.700 -0.020 0.000 2.732 365 S HA 0.323 4.789 4.470 -0.007 0.000 0.293 365 S C 0.907 175.405 174.600 -0.170 0.000 1.159 365 S CA -0.829 57.306 58.200 -0.108 0.000 0.847 365 S CB 0.935 63.976 63.200 -0.266 0.000 1.169 365 S HN 0.260 nan 8.310 nan 0.000 0.501 366 I N -2.014 118.352 120.570 -0.340 0.000 3.251 366 I HA 0.221 4.387 4.170 -0.007 0.000 0.277 366 I C 1.023 176.937 176.117 -0.338 0.000 1.268 366 I CA 0.464 61.538 61.300 -0.377 0.000 1.449 366 I CB -0.434 37.257 38.000 -0.516 0.000 1.083 366 I HN 0.603 nan 8.210 nan 0.000 0.464 367 Y N 2.432 122.681 120.300 -0.085 0.000 2.517 367 Y HA 0.496 5.042 4.550 -0.006 0.000 0.281 367 Y C 1.492 177.527 175.900 0.226 0.000 1.125 367 Y CA 0.485 58.617 58.100 0.054 0.000 1.283 367 Y CB 0.239 38.697 38.460 -0.005 0.000 1.042 367 Y HN 0.380 nan 8.280 nan 0.000 0.547 368 G N -2.122 106.905 108.800 0.379 0.000 2.344 368 G HA2 0.407 4.363 3.960 -0.007 0.000 0.282 368 G HA3 0.407 4.363 3.960 -0.007 0.000 0.282 368 G C 0.058 175.151 174.900 0.322 0.000 1.281 368 G CA -0.178 45.104 45.100 0.304 0.000 0.877 368 G HN 0.601 nan 8.290 nan 0.000 0.494 369 G N -1.150 107.744 108.800 0.158 0.000 2.531 369 G HA2 0.473 4.429 3.960 -0.007 0.000 0.274 369 G HA3 0.473 4.429 3.960 -0.007 0.000 0.274 369 G C 1.430 176.273 174.900 -0.096 0.000 1.159 369 G CA 1.653 46.809 45.100 0.093 0.000 0.969 369 G HN 3.048 nan 8.290 nan 0.000 0.554 370 G N -2.406 106.422 108.800 0.046 0.000 2.332 370 G HA2 0.633 4.589 3.960 -0.007 0.000 0.265 370 G HA3 0.633 4.589 3.960 -0.007 0.000 0.265 370 G C 0.439 175.445 174.900 0.176 0.000 1.329 370 G CA 0.750 45.832 45.100 -0.030 0.000 0.949 370 G HN 2.308 nan 8.290 nan 0.000 0.476 371 G N -0.267 108.607 108.800 0.124 0.000 2.599 371 G HA2 0.518 4.474 3.960 -0.007 0.000 0.264 371 G HA3 0.518 4.474 3.960 -0.007 0.000 0.264 371 G C -0.961 174.169 174.900 0.382 0.000 1.200 371 G CA -0.164 45.063 45.100 0.211 0.000 0.896 371 G HN 0.422 nan 8.290 nan 0.000 0.536 372 P HA -0.086 nan 4.420 nan 0.000 0.216 372 P C 1.970 179.490 177.300 0.366 0.000 1.150 372 P CA 1.680 65.086 63.100 0.510 0.000 0.837 372 P CB 0.105 32.016 31.700 0.352 0.000 0.786 373 G N 0.058 108.979 108.800 0.203 0.000 2.509 373 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.218 373 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.218 373 G C 1.142 176.048 174.900 0.011 0.000 1.124 373 G CA 0.570 45.729 45.100 0.098 0.000 0.776 373 G HN 0.357 nan 8.290 nan 0.000 0.547 374 I N -3.059 117.489 120.570 -0.036 0.000 3.793 374 I HA 0.435 4.601 4.170 -0.007 0.000 0.315 374 I C 0.369 176.289 176.117 -0.329 0.000 1.275 374 I CA -1.569 59.599 61.300 -0.220 0.000 1.214 374 I CB -0.581 37.234 38.000 -0.309 0.000 1.018 374 I HN -0.136 nan 8.210 nan 0.000 0.439 375 F N 2.823 122.676 119.950 -0.162 0.000 2.390 375 F HA 0.472 4.996 4.527 -0.006 0.000 0.307 375 F C 0.691 176.386 175.800 -0.175 0.000 1.227 375 F CA -0.075 57.768 58.000 -0.261 0.000 1.179 375 F CB 0.342 39.059 39.000 -0.471 0.000 1.280 375 F HN 0.322 nan 8.300 nan 0.000 0.548 376 N N -2.140 116.603 118.700 0.071 0.000 3.348 376 N HA 0.316 5.052 4.740 -0.007 0.000 0.233 376 N C 0.031 175.553 175.510 0.021 0.000 1.440 376 N CA -0.502 52.549 53.050 0.000 0.000 0.887 376 N CB 0.681 39.151 38.487 -0.030 0.000 1.410 376 N HN 0.526 nan 8.380 nan 0.000 0.502 377 G N -0.609 108.179 108.800 -0.020 0.000 2.498 377 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.219 377 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.219 377 G C 0.868 175.817 174.900 0.082 0.000 1.119 377 G CA 0.990 46.080 45.100 -0.018 0.000 0.766 377 G HN 0.712 nan 8.290 nan 0.000 0.552 378 N N -0.701 118.067 118.700 0.113 0.000 2.373 378 N HA -0.041 4.695 4.740 -0.007 0.000 0.181 378 N C 0.659 176.209 175.510 0.065 0.000 1.082 378 N CA -0.331 52.822 53.050 0.171 0.000 0.885 378 N CB -0.143 38.417 38.487 0.122 0.000 0.977 378 N HN 0.241 nan 8.380 nan 0.000 0.462 379 H N 0.631 119.687 119.070 -0.023 0.000 2.897 379 H HA -0.043 4.509 4.556 -0.007 0.000 0.347 379 H C 1.338 176.638 175.328 -0.047 0.000 1.068 379 H CA 0.158 56.182 56.048 -0.040 0.000 1.426 379 H CB 0.780 30.552 29.762 0.018 0.000 1.410 379 H HN 0.123 nan 8.280 nan 0.000 0.597 380 I N 5.282 125.876 120.570 0.040 0.000 2.335 380 I HA -0.252 3.914 4.170 -0.007 0.000 0.251 380 I C 2.047 178.315 176.117 0.251 0.000 1.129 380 I CA 1.090 62.427 61.300 0.062 0.000 1.402 380 I CB -0.254 37.728 38.000 -0.030 0.000 1.069 380 I HN 0.482 nan 8.210 nan 0.000 0.424 381 V N 0.080 120.248 119.914 0.423 0.000 2.548 381 V HA -0.144 3.972 4.120 -0.007 0.000 0.249 381 V C 1.805 178.072 176.094 0.288 0.000 1.055 381 V CA 2.001 64.498 62.300 0.327 0.000 1.065 381 V CB -1.141 30.827 31.823 0.243 0.000 0.681 381 V HN 0.688 nan 8.190 nan 0.000 0.462 382 T N -1.903 112.725 114.554 0.123 0.000 3.252 382 T HA 0.163 4.509 4.350 -0.007 0.000 0.286 382 T C 1.308 175.969 174.700 -0.067 0.000 1.013 382 T CA -0.265 61.819 62.100 -0.026 0.000 0.914 382 T CB -0.064 68.647 68.868 -0.262 0.000 1.131 382 T HN 0.607 nan 8.240 nan 0.000 0.529 383 R N 0.113 120.479 120.500 -0.223 0.000 2.276 383 R HA 0.166 4.502 4.340 -0.007 0.000 0.196 383 R C 1.520 177.669 176.300 -0.251 0.000 0.961 383 R CA 0.290 56.278 56.100 -0.185 0.000 1.024 383 R CB -0.603 29.628 30.300 -0.114 0.000 0.940 383 R HN 0.404 nan 8.270 nan 0.000 0.480 384 H N 0.771 119.888 119.070 0.078 0.000 2.403 384 H HA 0.065 4.618 4.556 -0.006 0.000 0.298 384 H C 0.639 175.998 175.328 0.051 0.000 1.059 384 H CA 0.893 56.982 56.048 0.069 0.000 1.363 384 H CB -0.045 29.752 29.762 0.058 0.000 1.410 384 H HN 0.138 nan 8.280 nan 0.000 0.528 385 S N 1.621 117.400 115.700 0.131 0.000 2.565 385 S HA 0.045 4.511 4.470 -0.007 0.000 0.276 385 S C 0.622 175.278 174.600 0.093 0.000 1.326 385 S CA -0.652 57.612 58.200 0.106 0.000 1.045 385 S CB 0.503 63.767 63.200 0.107 0.000 0.918 385 S HN 0.078 nan 8.310 nan 0.000 0.505 386 K N 3.580 124.074 120.400 0.157 0.000 3.006 386 K HA 0.255 4.571 4.320 -0.007 0.000 0.262 386 K C 1.131 177.782 176.600 0.084 0.000 1.289 386 K CA 0.504 56.876 56.287 0.143 0.000 1.245 386 K CB -0.449 32.181 32.500 0.217 0.000 1.614 386 K HN 1.003 nan 8.250 nan 0.000 0.322 387 G N 0.300 109.071 108.800 -0.048 0.000 2.179 387 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.220 387 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.220 387 G C 0.479 175.180 174.900 -0.332 0.000 0.990 387 G CA -0.477 44.480 45.100 -0.238 0.000 0.646 387 G HN 0.408 nan 8.290 nan 0.000 0.517 388 F N 0.938 120.842 119.950 -0.077 0.000 2.727 388 F HA 0.600 5.123 4.527 -0.005 0.000 0.302 388 F C 2.263 178.008 175.800 -0.092 0.000 1.097 388 F CA 1.023 58.965 58.000 -0.097 0.000 1.330 388 F CB 0.428 39.345 39.000 -0.139 0.000 1.084 388 F HN 0.340 nan 8.300 nan 0.000 0.578 389 A N 0.060 122.912 122.820 0.053 0.000 1.969 389 A HA 0.135 4.451 4.320 -0.007 0.000 0.205 389 A C 2.036 179.587 177.584 -0.055 0.000 1.364 389 A CA 0.244 52.282 52.037 0.001 0.000 0.756 389 A CB -0.464 18.533 19.000 -0.005 0.000 0.988 389 A HN 0.075 nan 8.150 nan 0.000 0.490 390 I N 0.786 121.301 120.570 -0.092 0.000 2.248 390 I HA -0.173 3.993 4.170 -0.007 0.000 0.248 390 I C -0.722 175.347 176.117 -0.081 0.000 1.107 390 I CA 1.763 62.994 61.300 -0.114 0.000 1.373 390 I CB -2.048 35.883 38.000 -0.115 0.000 1.055 390 I HN 0.166 nan 8.210 nan 0.000 0.418 391 P HA -0.052 nan 4.420 nan 0.000 0.220 391 P C 1.926 179.204 177.300 -0.037 0.000 1.148 391 P CA 1.102 64.168 63.100 -0.057 0.000 0.803 391 P CB -0.051 31.608 31.700 -0.069 0.000 0.782 392 C N -1.579 117.701 119.300 -0.033 0.000 2.440 392 C HA -0.055 4.401 4.460 -0.007 0.000 0.278 392 C C 2.673 177.670 174.990 0.012 0.000 1.295 392 C CA 0.568 59.577 59.018 -0.016 0.000 1.738 392 C CB -1.447 26.284 27.740 -0.015 0.000 1.987 392 C HN 0.117 nan 8.230 nan 0.000 0.492 393 V N 1.681 121.600 119.914 0.009 0.000 2.343 393 V HA -0.204 3.912 4.120 -0.007 0.000 0.247 393 V C 2.749 178.861 176.094 0.031 0.000 1.051 393 V CA 2.185 64.509 62.300 0.040 0.000 1.036 393 V CB -1.310 30.486 31.823 -0.045 0.000 0.654 393 V HN 0.588 nan 8.190 nan 0.000 0.451 394 A N 0.135 122.955 122.820 -0.000 0.000 1.902 394 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 394 A C 2.435 180.027 177.584 0.014 0.000 1.181 394 A CA 2.125 54.164 52.037 0.004 0.000 0.623 394 A CB -0.761 18.231 19.000 -0.013 0.000 0.818 394 A HN 0.567 nan 8.150 nan 0.000 0.443 395 A N -0.187 122.639 122.820 0.009 0.000 1.902 395 A HA 0.182 4.498 4.320 -0.007 0.000 0.217 395 A C 2.513 180.109 177.584 0.020 0.000 1.181 395 A CA 2.060 54.103 52.037 0.010 0.000 0.623 395 A CB -1.017 17.982 19.000 -0.001 0.000 0.818 395 A HN 1.045 nan 8.150 nan 0.000 0.443 396 A N -1.042 121.797 122.820 0.031 0.000 1.902 396 A HA -0.104 4.212 4.320 -0.007 0.000 0.217 396 A C 2.167 179.780 177.584 0.048 0.000 1.181 396 A CA 1.947 54.010 52.037 0.043 0.000 0.623 396 A CB -0.456 18.584 19.000 0.067 0.000 0.818 396 A HN 0.411 nan 8.150 nan 0.000 0.443 397 M N -0.447 119.185 119.600 0.054 0.000 2.175 397 M HA -0.051 4.425 4.480 -0.007 0.000 0.264 397 M C 2.456 178.780 176.300 0.040 0.000 1.063 397 M CA 1.387 56.719 55.300 0.053 0.000 1.119 397 M CB -1.439 31.196 32.600 0.059 0.000 1.377 397 M HN 0.489 nan 8.290 nan 0.000 0.415 398 A N -0.184 122.656 122.820 0.034 0.000 2.019 398 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 398 A C 2.153 179.753 177.584 0.026 0.000 1.164 398 A CA 1.163 53.218 52.037 0.030 0.000 0.644 398 A CB -0.766 18.250 19.000 0.027 0.000 0.805 398 A HN 0.489 nan 8.150 nan 0.000 0.449 399 L N -0.275 120.963 121.223 0.024 0.000 2.558 399 L HA 0.057 4.393 4.340 -0.007 0.000 0.225 399 L C 0.606 177.489 176.870 0.022 0.000 1.128 399 L CA -0.117 54.734 54.840 0.019 0.000 0.868 399 L CB -0.030 42.038 42.059 0.015 0.000 1.006 399 L HN 0.355 nan 8.230 nan 0.000 0.454 400 D N 0.638 121.054 120.400 0.027 0.000 2.351 400 D HA 0.100 4.736 4.640 -0.007 0.000 0.251 400 D C 0.577 176.890 176.300 0.022 0.000 1.137 400 D CA 0.160 54.176 54.000 0.027 0.000 0.879 400 D CB 2.030 42.851 40.800 0.035 0.000 1.181 400 D HN 0.120 nan 8.370 nan 0.000 0.448 401 A N 2.588 125.418 122.820 0.017 0.000 2.275 401 A HA 0.389 4.705 4.320 -0.007 0.000 0.212 401 A C 1.160 178.750 177.584 0.010 0.000 1.201 401 A CA 0.554 52.599 52.037 0.013 0.000 0.843 401 A CB 0.310 19.316 19.000 0.010 0.000 0.873 401 A HN 0.744 nan 8.150 nan 0.000 0.492 402 G N -0.962 107.845 108.800 0.011 0.000 2.334 402 G HA2 -0.052 3.904 3.960 -0.007 0.000 0.222 402 G HA3 -0.052 3.904 3.960 -0.007 0.000 0.222 402 G C 0.494 175.396 174.900 0.002 0.000 1.077 402 G CA 0.577 45.680 45.100 0.004 0.000 0.861 402 G HN 0.860 nan 8.290 nan 0.000 0.508 403 T N -2.704 111.855 114.554 0.009 0.000 3.081 403 T HA 0.324 4.670 4.350 -0.007 0.000 0.250 403 T C 0.632 175.337 174.700 0.009 0.000 1.100 403 T CA 0.367 62.472 62.100 0.009 0.000 1.038 403 T CB 0.463 69.340 68.868 0.014 0.000 0.962 403 T HN 0.224 nan 8.240 nan 0.000 0.516 404 Q N 0.555 120.361 119.800 0.011 0.000 2.282 404 Q HA 0.476 4.812 4.340 -0.007 0.000 0.260 404 Q C 0.565 176.550 176.000 -0.025 0.000 0.964 404 Q CA -0.471 55.346 55.803 0.022 0.000 0.880 404 Q CB 1.989 30.760 28.738 0.054 0.000 1.286 404 Q HN 0.240 nan 8.270 nan 0.000 0.445 405 M N 1.830 121.395 119.600 -0.059 0.000 2.123 405 M HA 0.036 4.512 4.480 -0.007 0.000 0.263 405 M C -0.050 175.998 176.300 -0.420 0.000 1.069 405 M CA 1.686 56.829 55.300 -0.262 0.000 1.133 405 M CB 0.173 32.545 32.600 -0.379 0.000 1.356 405 M HN 0.470 nan 8.290 nan 0.000 0.415 406 F N 1.541 121.490 119.950 -0.002 0.000 2.606 406 F HA 0.317 4.840 4.527 -0.007 0.000 0.347 406 F C 0.829 176.629 175.800 0.001 0.000 1.207 406 F CA -0.592 57.405 58.000 -0.006 0.000 1.306 406 F CB -0.912 38.077 39.000 -0.018 0.000 1.657 406 F HN 0.114 nan 8.300 nan 0.000 0.606 407 S N 0.347 116.081 115.700 0.057 0.000 2.681 407 S HA 0.403 4.869 4.470 -0.007 0.000 0.270 407 S C -1.847 172.790 174.600 0.062 0.000 1.209 407 S CA -1.276 56.955 58.200 0.052 0.000 0.988 407 S CB 1.326 64.532 63.200 0.011 0.000 1.006 407 S HN 0.087 nan 8.310 nan 0.000 0.558 408 P HA 0.030 nan 4.420 nan 0.000 0.221 408 P C 0.781 178.115 177.300 0.056 0.000 1.150 408 P CA 0.960 64.099 63.100 0.065 0.000 0.800 408 P CB -0.063 31.672 31.700 0.059 0.000 0.787 409 E N -0.155 120.066 120.200 0.035 0.000 2.150 409 E HA -0.092 4.254 4.350 -0.007 0.000 0.193 409 E C 2.099 178.712 176.600 0.021 0.000 0.985 409 E CA 1.420 57.835 56.400 0.024 0.000 0.814 409 E CB -0.958 28.748 29.700 0.010 0.000 0.752 409 E HN 0.178 nan 8.360 nan 0.000 0.466 410 A N 0.299 123.128 122.820 0.015 0.000 1.898 410 A HA -0.101 4.215 4.320 -0.007 0.000 0.214 410 A C 2.354 179.976 177.584 0.063 0.000 1.183 410 A CA 1.828 53.870 52.037 0.007 0.000 0.622 410 A CB -0.685 18.281 19.000 -0.055 0.000 0.824 410 A HN 0.376 nan 8.150 nan 0.000 0.444 411 T N -4.944 109.671 114.554 0.101 0.000 3.037 411 T HA 0.169 4.515 4.350 -0.007 0.000 0.252 411 T C 1.009 175.800 174.700 0.150 0.000 1.073 411 T CA 1.124 63.305 62.100 0.134 0.000 1.091 411 T CB 0.171 69.118 68.868 0.133 0.000 0.935 411 T HN 0.145 nan 8.240 nan 0.000 0.488 412 S N 0.257 116.030 115.700 0.123 0.000 2.941 412 S HA 0.435 4.901 4.470 -0.007 0.000 0.251 412 S C 1.716 176.336 174.600 0.034 0.000 1.029 412 S CA -0.228 58.040 58.200 0.114 0.000 1.062 412 S CB 0.506 63.835 63.200 0.215 0.000 0.977 412 S HN 0.605 nan 8.310 nan 0.000 0.552 413 G N 1.826 110.647 108.800 0.035 0.000 2.408 413 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.217 413 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.217 413 G C 1.317 176.230 174.900 0.022 0.000 1.150 413 G CA 0.711 45.827 45.100 0.027 0.000 0.776 413 G HN 0.464 nan 8.290 nan 0.000 0.542 414 L N 0.692 121.922 121.223 0.010 0.000 2.027 414 L HA 0.146 4.482 4.340 -0.007 0.000 0.206 414 L C 2.641 179.536 176.870 0.042 0.000 1.074 414 L CA 1.310 56.160 54.840 0.017 0.000 0.745 414 L CB -0.424 41.639 42.059 0.005 0.000 0.898 414 L HN 0.241 nan 8.230 nan 0.000 0.433 415 I N -0.496 120.054 120.570 -0.033 0.000 2.286 415 I HA -0.303 3.863 4.170 -0.007 0.000 0.248 415 I C 2.578 178.757 176.117 0.103 0.000 1.115 415 I CA 1.364 62.641 61.300 -0.038 0.000 1.392 415 I CB -0.408 37.279 38.000 -0.522 0.000 1.065 415 I HN 0.334 nan 8.210 nan 0.000 0.418 416 K N 1.116 121.547 120.400 0.052 0.000 2.032 416 K HA -0.284 4.032 4.320 -0.007 0.000 0.209 416 K C 2.100 178.764 176.600 0.106 0.000 1.048 416 K CA 1.984 58.322 56.287 0.085 0.000 0.927 416 K CB -0.140 32.395 32.500 0.058 0.000 0.712 416 K HN 0.290 nan 8.250 nan 0.000 0.441 417 E N -0.125 120.123 120.200 0.081 0.000 2.077 417 E HA -0.162 4.184 4.350 -0.007 0.000 0.193 417 E C 1.818 178.457 176.600 0.065 0.000 0.989 417 E CA 1.335 57.770 56.400 0.059 0.000 0.800 417 E CB 0.231 29.954 29.700 0.039 0.000 0.746 417 E HN 0.161 nan 8.360 nan 0.000 0.452 418 V N -0.285 119.690 119.914 0.101 0.000 2.374 418 V HA -0.104 4.012 4.120 -0.007 0.000 0.241 418 V C 1.758 177.873 176.094 0.034 0.000 1.034 418 V CA 1.176 63.497 62.300 0.035 0.000 1.037 418 V CB -0.387 31.438 31.823 0.003 0.000 0.682 418 V HN 0.242 nan 8.190 nan 0.000 0.463 419 F N 1.286 121.276 119.950 0.066 0.000 2.367 419 F HA -0.065 4.458 4.527 -0.007 0.000 0.298 419 F C 2.651 178.565 175.800 0.190 0.000 1.094 419 F CA 1.198 59.307 58.000 0.182 0.000 1.409 419 F CB -0.582 38.482 39.000 0.107 0.000 1.064 419 F HN 0.242 nan 8.300 nan 0.000 0.528 420 S N -0.777 115.077 115.700 0.257 0.000 2.515 420 S HA -0.140 4.326 4.470 -0.007 0.000 0.231 420 S C 1.732 176.383 174.600 0.085 0.000 0.987 420 S CA 0.463 58.763 58.200 0.166 0.000 0.936 420 S CB -0.330 62.941 63.200 0.119 0.000 0.766 420 S HN 0.306 nan 8.310 nan 0.000 0.528 421 Q N 1.015 120.840 119.800 0.041 0.000 2.224 421 Q HA 0.148 4.484 4.340 -0.007 0.000 0.203 421 Q C 0.419 176.364 176.000 -0.091 0.000 0.970 421 Q CA 0.507 56.293 55.803 -0.029 0.000 0.865 421 Q CB -0.562 28.143 28.738 -0.055 0.000 0.922 421 Q HN 0.505 nan 8.270 nan 0.000 0.445 422 V N 3.223 123.049 119.914 -0.147 0.000 2.389 422 V HA 0.002 4.118 4.120 -0.007 0.000 0.264 422 V C 0.855 176.767 176.094 -0.303 0.000 1.049 422 V CA -0.190 61.889 62.300 -0.368 0.000 0.932 422 V CB 1.116 32.436 31.823 -0.837 0.000 1.011 422 V HN 0.104 nan 8.190 nan 0.000 0.475 423 D N 3.372 123.604 120.400 -0.280 0.000 2.149 423 D HA -0.197 4.439 4.640 -0.007 0.000 0.198 423 D C 1.995 178.156 176.300 -0.231 0.000 0.990 423 D CA 1.692 55.586 54.000 -0.177 0.000 0.839 423 D CB 0.191 40.862 40.800 -0.215 0.000 0.948 423 D HN 0.877 nan 8.370 nan 0.000 0.460 424 E N -0.013 119.886 120.200 -0.503 0.000 2.274 424 E HA -0.134 4.212 4.350 -0.007 0.000 0.194 424 E C 1.588 178.236 176.600 0.079 0.000 0.996 424 E CA 0.544 56.744 56.400 -0.333 0.000 0.840 424 E CB -0.349 29.106 29.700 -0.408 0.000 0.772 424 E HN 0.185 nan 8.360 nan 0.000 0.491 425 F N 1.670 121.608 119.950 -0.021 0.000 2.234 425 F HA 0.160 4.683 4.527 -0.007 0.000 0.296 425 F C 2.564 178.403 175.800 0.064 0.000 1.089 425 F CA 0.439 58.464 58.000 0.042 0.000 1.343 425 F CB -0.705 38.347 39.000 0.087 0.000 1.040 425 F HN 0.005 nan 8.300 nan 0.000 0.498 426 R N 0.559 121.201 120.500 0.237 0.000 2.093 426 R HA -0.035 4.301 4.340 -0.007 0.000 0.224 426 R C 0.028 176.423 176.300 0.158 0.000 1.101 426 R CA 1.149 57.355 56.100 0.177 0.000 0.979 426 R CB 0.036 30.413 30.300 0.128 0.000 0.877 426 R HN 0.209 nan 8.270 nan 0.000 0.441 427 E N 0.103 120.424 120.200 0.201 0.000 3.896 427 E HA 0.148 4.494 4.350 -0.007 0.000 0.217 427 E C -2.157 174.589 176.600 0.244 0.000 1.150 427 E CA -1.499 55.015 56.400 0.190 0.000 1.338 427 E CB 1.734 31.541 29.700 0.179 0.000 1.242 427 E HN 0.312 nan 8.360 nan 0.000 0.435 428 P HA -0.136 nan 4.420 nan 0.000 0.225 428 P C 1.446 178.822 177.300 0.127 0.000 1.156 428 P CA 0.437 63.664 63.100 0.212 0.000 0.787 428 P CB 0.486 32.274 31.700 0.147 0.000 0.802 429 L N 0.807 122.071 121.223 0.067 0.000 2.083 429 L HA -0.107 4.229 4.340 -0.007 0.000 0.209 429 L C 2.603 179.451 176.870 -0.037 0.000 1.083 429 L CA 1.954 56.803 54.840 0.016 0.000 0.752 429 L CB -1.030 41.036 42.059 0.011 0.000 0.899 429 L HN -0.185 nan 8.230 nan 0.000 0.433 430 K N -1.550 118.793 120.400 -0.096 0.000 2.001 430 K HA -0.222 4.094 4.320 -0.007 0.000 0.208 430 K C 2.106 178.502 176.600 -0.339 0.000 1.048 430 K CA 2.049 58.168 56.287 -0.280 0.000 0.932 430 K CB -0.430 31.781 32.500 -0.480 0.000 0.715 430 K HN 0.350 nan 8.250 nan 0.000 0.437 431 Y N 0.361 120.655 120.300 -0.010 0.000 2.337 431 Y HA -0.101 4.445 4.550 -0.007 0.000 0.293 431 Y C 2.180 178.071 175.900 -0.016 0.000 1.123 431 Y CA 0.613 58.704 58.100 -0.016 0.000 1.201 431 Y CB -0.099 38.352 38.460 -0.015 0.000 1.011 431 Y HN -0.123 nan 8.280 nan 0.000 0.545 432 V N -1.302 118.676 119.914 0.106 0.000 2.427 432 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 432 V C 2.161 178.259 176.094 0.007 0.000 1.051 432 V CA 1.359 63.690 62.300 0.052 0.000 1.048 432 V CB -0.717 31.129 31.823 0.039 0.000 0.666 432 V HN 0.209 nan 8.190 nan 0.000 0.456 433 V N -0.070 119.831 119.914 -0.022 0.000 2.358 433 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 433 V C 2.425 178.488 176.094 -0.052 0.000 1.047 433 V CA 2.010 64.282 62.300 -0.046 0.000 1.035 433 V CB -0.561 31.222 31.823 -0.066 0.000 0.658 433 V HN 0.610 nan 8.190 nan 0.000 0.452 434 E N 0.229 120.391 120.200 -0.064 0.000 2.077 434 E HA -0.212 4.134 4.350 -0.007 0.000 0.193 434 E C 2.307 178.896 176.600 -0.019 0.000 0.989 434 E CA 1.380 57.747 56.400 -0.055 0.000 0.800 434 E CB -0.330 29.325 29.700 -0.075 0.000 0.746 434 E HN 0.605 nan 8.360 nan 0.000 0.452 435 A N 1.344 124.169 122.820 0.008 0.000 1.930 435 A HA -0.057 4.259 4.320 -0.007 0.000 0.217 435 A C 2.370 179.953 177.584 -0.002 0.000 1.175 435 A CA 1.513 53.559 52.037 0.014 0.000 0.627 435 A CB -0.534 18.484 19.000 0.031 0.000 0.815 435 A HN 0.288 nan 8.150 nan 0.000 0.443 436 A N -0.091 122.724 122.820 -0.008 0.000 1.933 436 A HA 0.174 4.490 4.320 -0.007 0.000 0.218 436 A C 2.469 180.043 177.584 -0.016 0.000 1.175 436 A CA 1.981 54.011 52.037 -0.011 0.000 0.628 436 A CB -0.913 18.078 19.000 -0.015 0.000 0.814 436 A HN 1.011 nan 8.150 nan 0.000 0.444 437 A N -0.519 122.286 122.820 -0.026 0.000 1.930 437 A HA -0.108 4.208 4.320 -0.007 0.000 0.217 437 A C 1.898 179.469 177.584 -0.022 0.000 1.175 437 A CA 1.597 53.616 52.037 -0.031 0.000 0.627 437 A CB -0.380 18.591 19.000 -0.047 0.000 0.815 437 A HN 0.417 nan 8.150 nan 0.000 0.443 438 E N 0.145 120.335 120.200 -0.017 0.000 2.153 438 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 438 E C 1.728 178.323 176.600 -0.008 0.000 0.988 438 E CA 1.545 57.938 56.400 -0.012 0.000 0.811 438 E CB -0.375 29.322 29.700 -0.006 0.000 0.746 438 E HN 0.916 nan 8.360 nan 0.000 0.466 439 I N -1.399 119.167 120.570 -0.007 0.000 3.904 439 I HA 0.140 4.306 4.170 -0.007 0.000 0.333 439 I C 1.715 177.830 176.117 -0.003 0.000 1.361 439 I CA -0.142 61.155 61.300 -0.005 0.000 1.116 439 I CB 0.032 38.029 38.000 -0.004 0.000 1.028 439 I HN -0.136 nan 8.210 nan 0.000 0.398 440 K N 1.344 121.741 120.400 -0.004 0.000 2.152 440 K HA -0.138 4.178 4.320 -0.007 0.000 0.206 440 K C 0.664 177.266 176.600 0.003 0.000 1.048 440 K CA 2.062 58.348 56.287 -0.000 0.000 0.933 440 K CB -0.676 31.821 32.500 -0.005 0.000 0.721 440 K HN 0.403 nan 8.250 nan 0.000 0.447 441 N N 0.712 119.411 118.700 -0.000 0.000 2.295 441 N HA 0.051 4.787 4.740 -0.007 0.000 0.221 441 N C -0.245 175.266 175.510 0.001 0.000 1.129 441 N CA -0.062 52.989 53.050 0.001 0.000 0.836 441 N CB 0.779 39.265 38.487 -0.001 0.000 1.040 441 N HN 0.350 nan 8.380 nan 0.000 0.494 442 E N -0.310 119.890 120.200 0.001 0.000 2.562 442 E HA 0.164 4.510 4.350 -0.007 0.000 0.214 442 E C -0.002 176.598 176.600 -0.000 0.000 0.979 442 E CA -0.022 56.377 56.400 -0.001 0.000 1.002 442 E CB 1.130 30.828 29.700 -0.002 0.000 1.048 442 E HN 0.194 nan 8.360 nan 0.000 0.488 443 I N 0.000 120.572 120.570 0.004 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 443 I CA 0.000 61.303 61.300 0.006 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