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 1hbm_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 0.000 177.499 177.584 -0.142 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 K N 0.134 120.344 120.400 -0.316 0.000 2.228 3 K HA 0.153 4.469 4.320 -0.006 0.000 0.202 3 K C -0.412 175.791 176.600 -0.661 0.000 1.051 3 K CA 1.330 57.257 56.287 -0.599 0.000 0.960 3 K CB -0.013 31.883 32.500 -1.006 0.000 0.743 3 K HN 0.585 nan 8.250 nan 0.000 0.458 4 F N -0.015 119.971 119.950 0.060 0.000 2.556 4 F HA 0.224 4.747 4.527 -0.006 0.000 0.327 4 F C 1.120 176.955 175.800 0.058 0.000 1.059 4 F CA -1.022 57.016 58.000 0.063 0.000 0.953 4 F CB 1.624 40.673 39.000 0.082 0.000 1.227 4 F HN -0.207 nan 8.300 nan 0.000 0.478 5 E N -0.135 120.219 120.200 0.257 0.000 2.385 5 E HA -0.013 4.334 4.350 -0.006 0.000 0.194 5 E C -0.653 176.037 176.600 0.150 0.000 1.013 5 E CA 0.160 56.654 56.400 0.156 0.000 0.866 5 E CB -0.013 29.761 29.700 0.124 0.000 0.832 5 E HN 0.642 nan 8.360 nan 0.000 0.500 6 D N 1.649 122.158 120.400 0.181 0.000 2.472 6 D HA 0.053 4.690 4.640 -0.006 0.000 0.237 6 D C -0.175 176.211 176.300 0.142 0.000 1.141 6 D CA 0.845 54.941 54.000 0.159 0.000 0.875 6 D CB 0.662 41.564 40.800 0.169 0.000 1.192 6 D HN -0.150 nan 8.370 nan 0.000 0.450 7 K N 0.538 121.015 120.400 0.128 0.000 2.385 7 K HA 0.681 4.997 4.320 -0.006 0.000 0.248 7 K C -1.153 175.512 176.600 0.109 0.000 0.955 7 K CA -1.122 55.226 56.287 0.102 0.000 0.816 7 K CB 2.364 34.911 32.500 0.079 0.000 1.250 7 K HN 0.316 nan 8.250 nan 0.000 0.434 8 V N -1.784 118.170 119.914 0.067 0.000 2.962 8 V HA 0.506 4.623 4.120 -0.006 0.000 0.313 8 V C -1.122 174.984 176.094 0.020 0.000 1.099 8 V CA -1.064 61.257 62.300 0.035 0.000 0.971 8 V CB 2.037 33.815 31.823 -0.076 0.000 1.028 8 V HN 0.581 nan 8.190 nan 0.000 0.430 9 D N 3.080 123.509 120.400 0.049 0.000 2.256 9 D HA 0.603 5.240 4.640 -0.006 0.000 0.250 9 D C -0.383 175.943 176.300 0.042 0.000 1.093 9 D CA 0.115 54.139 54.000 0.040 0.000 0.882 9 D CB 1.930 42.809 40.800 0.131 0.000 1.185 9 D HN 0.592 nan 8.370 nan 0.000 0.437 10 L N 2.295 123.464 121.223 -0.089 0.000 2.307 10 L HA 0.414 4.751 4.340 -0.006 0.000 0.284 10 L C -0.663 176.066 176.870 -0.235 0.000 1.023 10 L CA -0.831 53.964 54.840 -0.074 0.000 0.810 10 L CB 0.629 42.633 42.059 -0.091 0.000 1.231 10 L HN 0.267 nan 8.230 nan 0.000 0.423 11 Y N 0.262 120.493 120.300 -0.114 0.000 2.598 11 Y HA 0.352 4.899 4.550 -0.006 0.000 0.340 11 Y C 0.140 175.959 175.900 -0.135 0.000 1.038 11 Y CA -0.951 57.065 58.100 -0.139 0.000 1.100 11 Y CB 1.588 39.942 38.460 -0.177 0.000 1.281 11 Y HN 0.632 nan 8.280 nan 0.000 0.488 12 D N -1.227 119.165 120.400 -0.013 0.000 2.539 12 D HA 0.100 4.736 4.640 -0.006 0.000 0.276 12 D C 0.152 176.429 176.300 -0.038 0.000 1.206 12 D CA -0.529 53.444 54.000 -0.045 0.000 1.081 12 D CB 0.287 41.042 40.800 -0.075 0.000 1.142 12 D HN 0.565 nan 8.370 nan 0.000 0.595 13 D N -1.706 118.685 120.400 -0.014 0.000 2.336 13 D HA -0.042 4.595 4.640 -0.006 0.000 0.229 13 D C 0.699 177.049 176.300 0.083 0.000 1.061 13 D CA 0.036 54.063 54.000 0.045 0.000 0.875 13 D CB 0.007 40.838 40.800 0.052 0.000 0.904 13 D HN 0.116 nan 8.370 nan 0.000 0.525 14 R N -0.208 120.286 120.500 -0.010 0.000 2.432 14 R HA 0.337 4.674 4.340 -0.006 0.000 0.260 14 R C 1.302 177.396 176.300 -0.342 0.000 0.935 14 R CA 0.330 56.431 56.100 0.002 0.000 1.080 14 R CB -0.038 30.265 30.300 0.004 0.000 1.155 14 R HN 0.270 nan 8.270 nan 0.000 0.531 15 G N 1.873 110.241 108.800 -0.720 0.000 2.160 15 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.251 15 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.251 15 G C -0.267 174.413 174.900 -0.367 0.000 1.008 15 G CA -0.125 44.224 45.100 -1.251 0.000 0.724 15 G HN 0.252 nan 8.290 nan 0.000 0.514 16 N N -0.217 118.403 118.700 -0.133 0.000 2.456 16 N HA 0.482 5.218 4.740 -0.006 0.000 0.288 16 N C 0.193 175.634 175.510 -0.114 0.000 1.059 16 N CA -0.689 52.335 53.050 -0.044 0.000 0.946 16 N CB 1.762 40.202 38.487 -0.079 0.000 1.150 16 N HN 0.243 nan 8.380 nan 0.000 0.479 17 L N 2.528 123.579 121.223 -0.286 0.000 2.499 17 L HA 0.003 4.340 4.340 -0.006 0.000 0.273 17 L C 0.701 177.328 176.870 -0.404 0.000 1.195 17 L CA 0.537 54.956 54.840 -0.702 0.000 0.882 17 L CB 0.567 42.317 42.059 -0.515 0.000 1.133 17 L HN 0.395 nan 8.230 nan 0.000 0.483 18 V N 2.639 122.303 119.914 -0.418 0.000 2.806 18 V HA 0.313 4.430 4.120 -0.006 0.000 0.239 18 V C 0.064 176.037 176.094 -0.203 0.000 1.113 18 V CA 0.455 62.610 62.300 -0.241 0.000 1.137 18 V CB 0.125 31.836 31.823 -0.187 0.000 0.865 18 V HN 0.844 nan 8.190 nan 0.000 0.482 19 E N -0.238 119.827 120.200 -0.225 0.000 2.321 19 E HA 0.344 4.690 4.350 -0.006 0.000 0.281 19 E C -1.098 175.414 176.600 -0.147 0.000 0.910 19 E CA -0.314 55.996 56.400 -0.151 0.000 0.770 19 E CB 1.668 31.306 29.700 -0.103 0.000 1.225 19 E HN 0.378 nan 8.360 nan 0.000 0.417 20 E N 2.607 122.744 120.200 -0.105 0.000 2.319 20 E HA 0.199 4.545 4.350 -0.006 0.000 0.268 20 E C -0.473 176.110 176.600 -0.030 0.000 1.050 20 E CA -0.597 55.763 56.400 -0.068 0.000 0.878 20 E CB 0.837 30.509 29.700 -0.047 0.000 1.066 20 E HN 0.414 nan 8.360 nan 0.000 0.406 21 Q N -0.308 119.490 119.800 -0.002 0.000 2.452 21 Q HA -0.163 4.173 4.340 -0.006 0.000 0.318 21 Q C -1.081 174.928 176.000 0.014 0.000 1.386 21 Q CA 0.441 56.255 55.803 0.018 0.000 0.872 21 Q CB -1.745 27.006 28.738 0.021 0.000 1.151 21 Q HN 0.273 nan 8.270 nan 0.000 0.417 22 V N 1.030 120.949 119.914 0.008 0.000 2.509 22 V HA 0.298 4.414 4.120 -0.006 0.000 0.284 22 V C -1.759 174.354 176.094 0.031 0.000 1.047 22 V CA -1.472 60.833 62.300 0.009 0.000 0.952 22 V CB 1.414 33.232 31.823 -0.008 0.000 0.988 22 V HN 0.155 nan 8.190 nan 0.000 0.469 23 P HA 0.032 nan 4.420 nan 0.000 0.265 23 P C 0.650 177.996 177.300 0.076 0.000 1.193 23 P CA -0.165 62.974 63.100 0.064 0.000 0.765 23 P CB 0.580 32.314 31.700 0.057 0.000 0.823 24 L N 4.526 125.816 121.223 0.112 0.000 2.043 24 L HA -0.222 4.115 4.340 -0.006 0.000 0.212 24 L C 1.610 178.555 176.870 0.126 0.000 1.075 24 L CA 2.058 56.972 54.840 0.124 0.000 0.752 24 L CB -1.122 41.041 42.059 0.173 0.000 0.891 24 L HN 0.385 nan 8.230 nan 0.000 0.432 25 E N -0.636 119.655 120.200 0.151 0.000 2.472 25 E HA -0.066 4.280 4.350 -0.006 0.000 0.200 25 E C 2.047 178.684 176.600 0.061 0.000 1.046 25 E CA 0.570 57.047 56.400 0.129 0.000 0.871 25 E CB -0.222 29.559 29.700 0.136 0.000 0.806 25 E HN 0.665 nan 8.360 nan 0.000 0.533 26 A N 0.529 123.376 122.820 0.045 0.000 2.121 26 A HA -0.080 4.237 4.320 -0.006 0.000 0.218 26 A C 1.870 179.459 177.584 0.008 0.000 1.154 26 A CA 0.750 52.798 52.037 0.018 0.000 0.679 26 A CB -0.165 18.843 19.000 0.013 0.000 0.795 26 A HN 0.200 nan 8.150 nan 0.000 0.458 27 L N -0.528 120.705 121.223 0.016 0.000 2.592 27 L HA 0.102 4.438 4.340 -0.006 0.000 0.227 27 L C 1.232 178.096 176.870 -0.009 0.000 1.127 27 L CA -0.135 54.708 54.840 0.004 0.000 0.884 27 L CB 0.042 42.107 42.059 0.010 0.000 1.065 27 L HN 0.320 nan 8.230 nan 0.000 0.457 28 S N 0.506 116.198 115.700 -0.013 0.000 2.549 28 S HA 0.081 4.547 4.470 -0.006 0.000 0.286 28 S C -1.336 173.147 174.600 -0.194 0.000 1.314 28 S CA -1.092 57.053 58.200 -0.092 0.000 1.062 28 S CB 0.987 64.145 63.200 -0.069 0.000 0.865 28 S HN -0.056 nan 8.310 nan 0.000 0.498 29 P HA -0.099 nan 4.420 nan 0.000 0.216 29 P C 1.190 178.309 177.300 -0.302 0.000 1.150 29 P CA 1.208 64.116 63.100 -0.320 0.000 0.843 29 P CB -0.003 31.438 31.700 -0.432 0.000 0.787 30 L N -1.683 119.297 121.223 -0.405 0.000 2.275 30 L HA -0.108 4.229 4.340 -0.006 0.000 0.215 30 L C 2.190 178.986 176.870 -0.122 0.000 1.119 30 L CA 1.208 55.907 54.840 -0.234 0.000 0.790 30 L CB -0.446 41.487 42.059 -0.211 0.000 0.919 30 L HN -0.003 nan 8.230 nan 0.000 0.443 31 R N -1.567 118.869 120.500 -0.106 0.000 2.342 31 R HA 0.166 4.503 4.340 -0.006 0.000 0.204 31 R C 0.600 176.874 176.300 -0.044 0.000 0.882 31 R CA -0.044 56.022 56.100 -0.056 0.000 1.041 31 R CB -0.373 29.907 30.300 -0.034 0.000 1.188 31 R HN 0.163 nan 8.270 nan 0.000 0.598 32 N N 3.747 122.417 118.700 -0.051 0.000 2.430 32 N HA 0.070 4.807 4.740 -0.006 0.000 0.265 32 N C -1.781 173.715 175.510 -0.024 0.000 1.100 32 N CA -1.421 51.612 53.050 -0.030 0.000 0.961 32 N CB 1.969 40.440 38.487 -0.028 0.000 1.075 32 N HN -0.121 nan 8.380 nan 0.000 0.478 33 P HA -0.026 nan 4.420 nan 0.000 0.222 33 P C 0.794 178.092 177.300 -0.003 0.000 1.153 33 P CA 0.731 63.825 63.100 -0.009 0.000 0.798 33 P CB 0.240 31.937 31.700 -0.005 0.000 0.796 34 A N 0.119 122.946 122.820 0.012 0.000 1.929 34 A HA -0.078 4.238 4.320 -0.006 0.000 0.216 34 A C 2.304 179.902 177.584 0.023 0.000 1.176 34 A CA 0.938 52.992 52.037 0.028 0.000 0.628 34 A CB -1.415 17.630 19.000 0.076 0.000 0.816 34 A HN 0.080 nan 8.150 nan 0.000 0.444 35 I N -0.305 120.270 120.570 0.008 0.000 2.226 35 I HA -0.287 3.880 4.170 -0.006 0.000 0.245 35 I C 2.529 178.637 176.117 -0.015 0.000 1.100 35 I CA 1.927 63.224 61.300 -0.006 0.000 1.374 35 I CB -0.283 37.696 38.000 -0.035 0.000 1.057 35 I HN 0.404 nan 8.210 nan 0.000 0.413 36 K N 0.735 121.121 120.400 -0.023 0.000 2.063 36 K HA -0.238 4.079 4.320 -0.006 0.000 0.208 36 K C 2.355 178.949 176.600 -0.010 0.000 1.048 36 K CA 1.979 58.252 56.287 -0.023 0.000 0.928 36 K CB -0.166 32.320 32.500 -0.024 0.000 0.713 36 K HN 0.124 nan 8.250 nan 0.000 0.442 37 S N 0.340 116.036 115.700 -0.005 0.000 2.368 37 S HA -0.110 4.357 4.470 -0.006 0.000 0.225 37 S C 1.908 176.537 174.600 0.048 0.000 1.030 37 S CA 1.277 59.474 58.200 -0.005 0.000 0.999 37 S CB -0.289 62.891 63.200 -0.034 0.000 0.844 37 S HN 0.375 nan 8.310 nan 0.000 0.459 38 I N 0.848 121.466 120.570 0.080 0.000 2.179 38 I HA -0.145 4.021 4.170 -0.006 0.000 0.242 38 I C 2.320 178.496 176.117 0.098 0.000 1.088 38 I CA 1.075 62.484 61.300 0.181 0.000 1.357 38 I CB -0.407 37.671 38.000 0.130 0.000 1.051 38 I HN 0.201 nan 8.210 nan 0.000 0.409 39 V N 0.348 120.270 119.914 0.013 0.000 2.261 39 V HA -0.299 3.817 4.120 -0.006 0.000 0.246 39 V C 2.408 178.471 176.094 -0.053 0.000 1.047 39 V CA 1.872 64.147 62.300 -0.041 0.000 1.015 39 V CB -0.702 31.093 31.823 -0.047 0.000 0.642 39 V HN 0.470 nan 8.190 nan 0.000 0.446 40 Q N -0.087 119.690 119.800 -0.039 0.000 2.124 40 Q HA -0.122 4.214 4.340 -0.006 0.000 0.202 40 Q C 2.366 178.311 176.000 -0.091 0.000 0.977 40 Q CA 1.538 57.289 55.803 -0.086 0.000 0.850 40 Q CB -0.540 28.163 28.738 -0.059 0.000 0.901 40 Q HN 0.729 nan 8.270 nan 0.000 0.429 41 G N 1.290 110.116 108.800 0.043 0.000 2.446 41 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.217 41 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.217 41 G C 1.406 176.438 174.900 0.219 0.000 1.168 41 G CA 0.646 45.868 45.100 0.202 0.000 0.771 41 G HN 0.235 nan 8.290 nan 0.000 0.551 42 I N 0.320 120.910 120.570 0.034 0.000 2.394 42 I HA -0.112 4.054 4.170 -0.006 0.000 0.251 42 I C 2.754 178.813 176.117 -0.097 0.000 1.136 42 I CA 0.942 62.162 61.300 -0.134 0.000 1.425 42 I CB -0.070 37.750 38.000 -0.302 0.000 1.079 42 I HN 0.135 nan 8.210 nan 0.000 0.425 43 K N 0.792 121.094 120.400 -0.163 0.000 2.103 43 K HA -0.185 4.132 4.320 -0.006 0.000 0.207 43 K C 1.948 178.374 176.600 -0.290 0.000 1.048 43 K CA 1.405 57.557 56.287 -0.225 0.000 0.930 43 K CB -0.157 32.161 32.500 -0.303 0.000 0.716 43 K HN 0.426 nan 8.250 nan 0.000 0.444 44 R N 0.184 120.481 120.500 -0.339 0.000 2.397 44 R HA 0.121 4.457 4.340 -0.006 0.000 0.241 44 R C -0.350 175.953 176.300 0.005 0.000 0.914 44 R CA 0.060 55.978 56.100 -0.303 0.000 1.071 44 R CB 0.438 30.462 30.300 -0.461 0.000 1.116 44 R HN -0.189 nan 8.270 nan 0.000 0.524 45 T N 1.467 116.048 114.554 0.045 0.000 2.795 45 T HA 0.469 4.815 4.350 -0.006 0.000 0.282 45 T C -0.805 173.939 174.700 0.074 0.000 0.980 45 T CA -0.372 61.727 62.100 -0.001 0.000 1.012 45 T CB 2.141 70.944 68.868 -0.109 0.000 0.936 45 T HN -0.059 nan 8.240 nan 0.000 0.457 46 V N 1.958 121.874 119.914 0.004 0.000 2.709 46 V HA 0.758 4.875 4.120 -0.006 0.000 0.308 46 V C -0.169 175.926 176.094 0.000 0.000 1.062 46 V CA -1.225 61.124 62.300 0.083 0.000 0.901 46 V CB 1.928 33.794 31.823 0.073 0.000 1.003 46 V HN 1.057 nan 8.190 nan 0.000 0.425 47 A N 3.953 126.828 122.820 0.091 0.000 2.274 47 A HA 0.797 5.113 4.320 -0.006 0.000 0.309 47 A C -0.606 176.947 177.584 -0.051 0.000 1.226 47 A CA -0.430 51.624 52.037 0.028 0.000 0.853 47 A CB 0.943 20.029 19.000 0.144 0.000 1.146 47 A HN 0.725 nan 8.150 nan 0.000 0.518 48 V N 3.401 123.231 119.914 -0.141 0.000 2.398 48 V HA 0.258 4.374 4.120 -0.006 0.000 0.286 48 V C -0.012 175.978 176.094 -0.175 0.000 1.026 48 V CA -0.812 61.340 62.300 -0.247 0.000 0.868 48 V CB 1.540 33.019 31.823 -0.574 0.000 0.982 48 V HN 0.879 nan 8.190 nan 0.000 0.443 49 N N 4.480 123.104 118.700 -0.126 0.000 2.767 49 N HA 0.318 5.054 4.740 -0.006 0.000 0.238 49 N C 0.773 176.240 175.510 -0.072 0.000 1.083 49 N CA -0.153 52.852 53.050 -0.075 0.000 0.964 49 N CB 0.722 39.187 38.487 -0.037 0.000 1.252 49 N HN 0.666 nan 8.380 nan 0.000 0.512 50 L N 1.179 122.360 121.223 -0.071 0.000 2.093 50 L HA -0.096 4.240 4.340 -0.006 0.000 0.208 50 L C 2.158 179.029 176.870 0.001 0.000 1.085 50 L CA 1.013 55.836 54.840 -0.028 0.000 0.755 50 L CB -0.145 41.916 42.059 0.005 0.000 0.904 50 L HN 0.583 nan 8.230 nan 0.000 0.435 51 E N 0.492 120.691 120.200 -0.001 0.000 2.058 51 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 51 E C 2.178 178.778 176.600 -0.000 0.000 0.997 51 E CA 1.335 57.737 56.400 0.004 0.000 0.801 51 E CB -0.189 29.513 29.700 0.004 0.000 0.746 51 E HN 0.443 nan 8.360 nan 0.000 0.450 52 G N 1.365 110.162 108.800 -0.005 0.000 2.446 52 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.217 52 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.217 52 G C 1.615 176.514 174.900 -0.002 0.000 1.168 52 G CA 1.100 46.198 45.100 -0.003 0.000 0.771 52 G HN 0.279 nan 8.290 nan 0.000 0.551 53 I N 0.446 121.012 120.570 -0.005 0.000 2.163 53 I HA -0.194 3.973 4.170 -0.006 0.000 0.243 53 I C 2.673 178.792 176.117 0.004 0.000 1.085 53 I CA 1.672 62.974 61.300 0.004 0.000 1.347 53 I CB -0.252 37.754 38.000 0.010 0.000 1.044 53 I HN 0.322 nan 8.210 nan 0.000 0.408 54 E N 1.165 121.366 120.200 0.002 0.000 2.031 54 E HA -0.255 4.091 4.350 -0.006 0.000 0.193 54 E C 1.962 178.552 176.600 -0.018 0.000 0.994 54 E CA 1.585 57.978 56.400 -0.012 0.000 0.800 54 E CB 0.043 29.739 29.700 -0.006 0.000 0.752 54 E HN 0.428 nan 8.360 nan 0.000 0.447 55 N N 0.607 119.302 118.700 -0.009 0.000 2.120 55 N HA -0.159 4.577 4.740 -0.006 0.000 0.188 55 N C 1.663 177.170 175.510 -0.006 0.000 1.024 55 N CA 1.363 54.409 53.050 -0.008 0.000 0.852 55 N CB -0.607 37.879 38.487 -0.002 0.000 1.003 55 N HN 0.267 nan 8.380 nan 0.000 0.424 56 A N 1.245 124.064 122.820 -0.002 0.000 1.908 56 A HA -0.088 4.229 4.320 -0.006 0.000 0.218 56 A C 2.400 179.983 177.584 -0.002 0.000 1.181 56 A CA 1.050 53.088 52.037 0.002 0.000 0.627 56 A CB -0.807 18.198 19.000 0.009 0.000 0.818 56 A HN 0.223 nan 8.150 nan 0.000 0.445 57 L N -0.963 120.254 121.223 -0.009 0.000 2.017 57 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 57 L C 2.575 179.429 176.870 -0.026 0.000 1.073 57 L CA 1.783 56.612 54.840 -0.019 0.000 0.745 57 L CB -0.383 41.656 42.059 -0.034 0.000 0.894 57 L HN 0.329 nan 8.230 nan 0.000 0.432 58 K N -0.688 119.693 120.400 -0.031 0.000 2.209 58 K HA -0.124 4.193 4.320 -0.006 0.000 0.204 58 K C 1.808 178.397 176.600 -0.019 0.000 1.048 58 K CA 1.774 58.042 56.287 -0.032 0.000 0.940 58 K CB -0.097 32.383 32.500 -0.033 0.000 0.729 58 K HN 0.472 nan 8.250 nan 0.000 0.451 59 T N -3.425 111.122 114.554 -0.012 0.000 3.023 59 T HA 0.370 4.717 4.350 -0.006 0.000 0.253 59 T C 0.908 175.607 174.700 -0.002 0.000 1.038 59 T CA 0.221 62.318 62.100 -0.006 0.000 0.962 59 T CB 0.579 69.445 68.868 -0.002 0.000 1.018 59 T HN 0.122 nan 8.240 nan 0.000 0.521 60 A N 0.986 123.805 122.820 -0.002 0.000 2.826 60 A HA -0.201 4.116 4.320 -0.006 0.000 0.274 60 A C 0.330 177.919 177.584 0.008 0.000 1.443 60 A CA 1.116 53.155 52.037 0.004 0.000 0.833 60 A CB -2.555 16.447 19.000 0.004 0.000 1.023 60 A HN 0.653 nan 8.150 nan 0.000 0.600 61 K N 0.265 120.669 120.400 0.008 0.000 2.244 61 K HA 0.475 4.792 4.320 -0.006 0.000 0.263 61 K C -0.054 176.556 176.600 0.016 0.000 1.103 61 K CA 0.351 56.645 56.287 0.011 0.000 0.966 61 K CB 1.038 33.544 32.500 0.010 0.000 1.429 61 K HN 0.864 nan 8.250 nan 0.000 0.434 62 V N -1.721 118.204 119.914 0.020 0.000 3.007 62 V HA 0.877 4.994 4.120 -0.006 0.000 0.311 62 V C 0.591 176.703 176.094 0.031 0.000 1.120 62 V CA -0.348 61.968 62.300 0.026 0.000 0.980 62 V CB 1.573 33.412 31.823 0.027 0.000 1.033 62 V HN 0.757 nan 8.190 nan 0.000 0.429 63 G N 0.167 108.991 108.800 0.040 0.000 2.163 63 G HA2 0.443 4.399 3.960 -0.006 0.000 0.213 63 G HA3 0.443 4.399 3.960 -0.006 0.000 0.213 63 G C 1.199 176.124 174.900 0.042 0.000 0.991 63 G CA 0.241 45.367 45.100 0.044 0.000 0.653 63 G HN 3.054 nan 8.290 nan 0.000 0.518 64 G N -1.454 107.369 108.800 0.038 0.000 2.347 64 G HA2 0.442 4.399 3.960 -0.006 0.000 0.477 64 G HA3 0.442 4.399 3.960 -0.006 0.000 0.477 64 G C -3.042 171.874 174.900 0.027 0.000 1.349 64 G CA -0.081 45.040 45.100 0.035 0.000 1.000 64 G HN 0.591 nan 8.290 nan 0.000 0.605 65 P HA 0.415 nan 4.420 nan 0.000 0.262 65 P C 0.768 178.079 177.300 0.019 0.000 1.199 65 P CA 2.002 65.116 63.100 0.022 0.000 0.763 65 P CB 1.074 32.787 31.700 0.022 0.000 0.790 66 A N 1.707 124.537 122.820 0.018 0.000 3.021 66 A HA -0.222 4.095 4.320 -0.006 0.000 0.257 66 A C 0.626 178.219 177.584 0.014 0.000 1.277 66 A CA 0.787 52.833 52.037 0.014 0.000 1.012 66 A CB -2.415 16.593 19.000 0.013 0.000 1.147 66 A HN 0.543 nan 8.150 nan 0.000 0.861 67 C N -0.033 119.276 119.300 0.016 0.000 2.463 67 C HA 0.732 5.189 4.460 -0.006 0.000 0.380 67 C C 0.524 175.523 174.990 0.014 0.000 1.264 67 C CA 0.167 59.194 59.018 0.015 0.000 2.161 67 C CB 1.045 28.797 27.740 0.019 0.000 2.515 67 C HN 0.712 nan 8.230 nan 0.000 0.565 68 K N 2.180 122.587 120.400 0.012 0.000 2.557 68 K HA 0.569 4.886 4.320 -0.006 0.000 0.261 68 K C -1.869 174.737 176.600 0.010 0.000 0.932 68 K CA -0.468 55.825 56.287 0.011 0.000 0.829 68 K CB 1.064 33.569 32.500 0.008 0.000 1.358 68 K HN 0.715 nan 8.250 nan 0.000 0.430 69 I N 5.085 125.661 120.570 0.010 0.000 2.359 69 I HA 0.274 4.441 4.170 -0.006 0.000 0.284 69 I C 0.260 176.382 176.117 0.007 0.000 1.018 69 I CA -0.745 60.561 61.300 0.009 0.000 1.173 69 I CB 1.377 39.384 38.000 0.012 0.000 1.326 69 I HN 0.484 nan 8.210 nan 0.000 0.462 70 M N 4.709 124.312 119.600 0.005 0.000 2.251 70 M HA 0.125 4.601 4.480 -0.006 0.000 0.343 70 M C 1.344 177.646 176.300 0.003 0.000 1.245 70 M CA 0.959 56.261 55.300 0.003 0.000 1.061 70 M CB 0.195 32.796 32.600 0.002 0.000 1.723 70 M HN 1.001 nan 8.290 nan 0.000 0.449 71 G N 2.269 111.070 108.800 0.002 0.000 2.175 71 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.244 71 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.244 71 G C 0.791 175.693 174.900 0.004 0.000 0.982 71 G CA -0.309 44.792 45.100 0.001 0.000 0.641 71 G HN 0.634 nan 8.290 nan 0.000 0.527 72 R N 0.640 121.144 120.500 0.006 0.000 2.359 72 R HA 0.223 4.559 4.340 -0.006 0.000 0.231 72 R C 0.438 176.740 176.300 0.004 0.000 0.913 72 R CA 0.083 56.188 56.100 0.009 0.000 1.075 72 R CB 0.111 30.419 30.300 0.013 0.000 1.087 72 R HN 0.577 nan 8.270 nan 0.000 0.515 73 E N 0.977 121.176 120.200 -0.001 0.000 2.502 73 E HA 0.048 4.395 4.350 -0.006 0.000 0.261 73 E C -0.396 176.195 176.600 -0.015 0.000 0.974 73 E CA 0.670 57.065 56.400 -0.009 0.000 0.936 73 E CB 0.440 30.134 29.700 -0.011 0.000 0.926 73 E HN 0.027 nan 8.360 nan 0.000 0.459 74 L N 2.617 123.823 121.223 -0.028 0.000 2.406 74 L HA 0.278 4.615 4.340 -0.006 0.000 0.272 74 L C -0.754 176.068 176.870 -0.081 0.000 0.980 74 L CA -0.858 53.954 54.840 -0.048 0.000 0.831 74 L CB 1.812 43.843 42.059 -0.047 0.000 1.253 74 L HN 0.438 nan 8.230 nan 0.000 0.406 75 D N 4.818 125.163 120.400 -0.091 0.000 2.500 75 D HA 0.433 5.070 4.640 -0.006 0.000 0.219 75 D C -0.942 175.242 176.300 -0.193 0.000 1.137 75 D CA 0.062 53.998 54.000 -0.108 0.000 0.946 75 D CB 0.311 41.070 40.800 -0.068 0.000 1.022 75 D HN 0.270 nan 8.370 nan 0.000 0.518 76 L N 2.207 123.258 121.223 -0.285 0.000 2.341 76 L HA 0.355 4.692 4.340 -0.006 0.000 0.278 76 L C 0.153 176.780 176.870 -0.404 0.000 1.005 76 L CA -1.074 53.413 54.840 -0.588 0.000 0.818 76 L CB 1.903 43.442 42.059 -0.867 0.000 1.259 76 L HN 0.097 nan 8.230 nan 0.000 0.418 77 D N 2.958 123.168 120.400 -0.318 0.000 2.608 77 D HA 0.172 4.809 4.640 -0.006 0.000 0.224 77 D C 1.041 177.445 176.300 0.174 0.000 1.123 77 D CA 0.158 54.154 54.000 -0.007 0.000 1.030 77 D CB 0.266 41.125 40.800 0.097 0.000 1.093 77 D HN 0.418 nan 8.370 nan 0.000 0.497 78 I N 0.679 121.311 120.570 0.103 0.000 2.163 78 I HA -0.251 3.915 4.170 -0.006 0.000 0.240 78 I C 2.234 178.454 176.117 0.172 0.000 1.081 78 I CA 0.571 62.004 61.300 0.220 0.000 1.353 78 I CB 0.025 38.106 38.000 0.134 0.000 1.054 78 I HN 0.176 nan 8.210 nan 0.000 0.407 79 V N 1.022 120.997 119.914 0.102 0.000 2.427 79 V HA -0.189 3.928 4.120 -0.006 0.000 0.248 79 V C 2.567 178.710 176.094 0.081 0.000 1.051 79 V CA 2.084 64.431 62.300 0.079 0.000 1.048 79 V CB -1.373 30.479 31.823 0.048 0.000 0.666 79 V HN 0.585 nan 8.190 nan 0.000 0.456 80 G N 0.115 108.968 108.800 0.088 0.000 2.448 80 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.219 80 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.219 80 G C 1.085 176.037 174.900 0.088 0.000 1.127 80 G CA 0.687 45.836 45.100 0.081 0.000 0.766 80 G HN 0.557 nan 8.290 nan 0.000 0.552 81 N N 0.530 119.305 118.700 0.124 0.000 2.328 81 N HA 0.273 5.010 4.740 -0.006 0.000 0.247 81 N C 1.804 177.352 175.510 0.064 0.000 1.165 81 N CA 0.442 53.538 53.050 0.076 0.000 0.873 81 N CB 0.943 39.461 38.487 0.053 0.000 1.125 81 N HN 0.251 nan 8.380 nan 0.000 0.513 82 A N 0.877 123.745 122.820 0.080 0.000 1.933 82 A HA -0.193 4.124 4.320 -0.006 0.000 0.218 82 A C 2.187 179.809 177.584 0.063 0.000 1.175 82 A CA 1.411 53.501 52.037 0.089 0.000 0.628 82 A CB -0.178 18.873 19.000 0.085 0.000 0.814 82 A HN 0.200 nan 8.150 nan 0.000 0.444 83 E N 0.236 120.456 120.200 0.034 0.000 2.051 83 E HA -0.153 4.194 4.350 -0.006 0.000 0.192 83 E C 2.243 178.838 176.600 -0.008 0.000 0.991 83 E CA 1.649 58.058 56.400 0.016 0.000 0.799 83 E CB -0.548 29.156 29.700 0.006 0.000 0.748 83 E HN 0.458 nan 8.360 nan 0.000 0.449 84 S N -0.840 114.844 115.700 -0.026 0.000 2.368 84 S HA -0.100 4.367 4.470 -0.006 0.000 0.225 84 S C 2.017 176.571 174.600 -0.077 0.000 1.030 84 S CA 1.339 59.503 58.200 -0.061 0.000 0.999 84 S CB -0.376 62.770 63.200 -0.090 0.000 0.844 84 S HN 0.367 nan 8.310 nan 0.000 0.459 85 I N 1.430 121.968 120.570 -0.054 0.000 2.202 85 I HA -0.132 4.035 4.170 -0.006 0.000 0.242 85 I C 2.796 178.843 176.117 -0.118 0.000 1.091 85 I CA 1.120 62.383 61.300 -0.062 0.000 1.368 85 I CB -0.511 37.522 38.000 0.055 0.000 1.058 85 I HN 0.375 nan 8.210 nan 0.000 0.410 86 A N 0.681 123.493 122.820 -0.013 0.000 1.933 86 A HA -0.143 4.174 4.320 -0.006 0.000 0.218 86 A C 2.524 180.044 177.584 -0.106 0.000 1.175 86 A CA 1.803 53.828 52.037 -0.020 0.000 0.628 86 A CB -0.783 18.287 19.000 0.117 0.000 0.814 86 A HN 0.431 nan 8.150 nan 0.000 0.444 87 A N -0.118 122.656 122.820 -0.077 0.000 1.898 87 A HA 0.186 4.503 4.320 -0.006 0.000 0.216 87 A C 2.506 180.021 177.584 -0.115 0.000 1.181 87 A CA 2.000 53.990 52.037 -0.079 0.000 0.620 87 A CB -1.013 17.953 19.000 -0.058 0.000 0.819 87 A HN 1.041 nan 8.150 nan 0.000 0.442 88 A N -0.117 122.619 122.820 -0.140 0.000 1.902 88 A HA 0.150 4.467 4.320 -0.006 0.000 0.217 88 A C 2.487 179.942 177.584 -0.216 0.000 1.181 88 A CA 2.099 54.042 52.037 -0.156 0.000 0.623 88 A CB -0.968 17.941 19.000 -0.151 0.000 0.818 88 A HN 1.045 nan 8.150 nan 0.000 0.443 89 A N -0.288 122.318 122.820 -0.356 0.000 1.930 89 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 89 A C 2.132 179.542 177.584 -0.289 0.000 1.175 89 A CA 1.921 53.655 52.037 -0.505 0.000 0.627 89 A CB -0.438 17.797 19.000 -1.275 0.000 0.815 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 K N -0.140 120.139 120.400 -0.201 0.000 2.097 90 K HA -0.213 4.103 4.320 -0.006 0.000 0.206 90 K C 1.992 178.545 176.600 -0.079 0.000 1.049 90 K CA 1.690 57.920 56.287 -0.095 0.000 0.933 90 K CB -0.152 32.314 32.500 -0.057 0.000 0.717 90 K HN 0.612 nan 8.250 nan 0.000 0.442 91 E N 0.230 120.375 120.200 -0.091 0.000 2.153 91 E HA -0.191 4.155 4.350 -0.006 0.000 0.194 91 E C 1.866 178.426 176.600 -0.066 0.000 0.988 91 E CA 1.376 57.734 56.400 -0.070 0.000 0.811 91 E CB 0.030 29.687 29.700 -0.072 0.000 0.746 91 E HN 0.358 nan 8.360 nan 0.000 0.466 92 M N -0.238 119.312 119.600 -0.083 0.000 2.288 92 M HA -0.009 4.467 4.480 -0.006 0.000 0.266 92 M C 2.106 178.375 176.300 -0.052 0.000 1.072 92 M CA 0.882 56.140 55.300 -0.070 0.000 1.132 92 M CB 0.061 32.610 32.600 -0.085 0.000 1.386 92 M HN 0.180 nan 8.290 nan 0.000 0.432 93 I N 0.224 120.764 120.570 -0.050 0.000 2.353 93 I HA -0.184 3.983 4.170 -0.006 0.000 0.248 93 I C 1.552 177.663 176.117 -0.010 0.000 1.119 93 I CA 0.443 61.733 61.300 -0.017 0.000 1.417 93 I CB -0.317 37.688 38.000 0.008 0.000 1.078 93 I HN 0.379 nan 8.210 nan 0.000 0.421 94 Q N 0.722 120.512 119.800 -0.016 0.000 2.417 94 Q HA 0.097 4.434 4.340 -0.006 0.000 0.241 94 Q C 0.607 176.599 176.000 -0.014 0.000 1.008 94 Q CA -0.132 55.666 55.803 -0.008 0.000 0.901 94 Q CB 1.448 30.178 28.738 -0.013 0.000 1.259 94 Q HN 0.013 nan 8.270 nan 0.000 0.489 95 V N 0.700 120.609 119.914 -0.008 0.000 2.581 95 V HA 0.043 4.160 4.120 -0.006 0.000 0.240 95 V C 0.898 176.985 176.094 -0.013 0.000 1.054 95 V CA 1.520 63.812 62.300 -0.013 0.000 1.076 95 V CB 0.475 32.293 31.823 -0.010 0.000 0.748 95 V HN 1.050 nan 8.190 nan 0.000 0.474 96 T N -1.820 112.728 114.554 -0.009 0.000 2.906 96 T HA 0.477 4.824 4.350 -0.006 0.000 0.295 96 T C -0.632 174.061 174.700 -0.012 0.000 1.075 96 T CA -0.768 61.326 62.100 -0.011 0.000 1.005 96 T CB 2.013 70.876 68.868 -0.008 0.000 1.136 96 T HN 0.255 nan 8.240 nan 0.000 0.498 97 E N 1.234 121.426 120.200 -0.014 0.000 2.442 97 E HA 0.013 4.360 4.350 -0.006 0.000 0.262 97 E C -0.109 176.484 176.600 -0.012 0.000 1.004 97 E CA 0.088 56.479 56.400 -0.015 0.000 0.928 97 E CB 0.153 29.843 29.700 -0.016 0.000 0.937 97 E HN 0.800 nan 8.360 nan 0.000 0.446 98 D N 1.551 121.943 120.400 -0.013 0.000 2.911 98 D HA -0.149 4.487 4.640 -0.006 0.000 0.227 98 D C 0.034 176.329 176.300 -0.009 0.000 1.164 98 D CA 1.379 55.372 54.000 -0.012 0.000 0.782 98 D CB -0.513 40.279 40.800 -0.012 0.000 1.094 98 D HN 0.594 nan 8.370 nan 0.000 0.425 99 D N 0.138 120.535 120.400 -0.006 0.000 2.403 99 D HA 0.079 4.716 4.640 -0.006 0.000 0.278 99 D C 1.084 177.384 176.300 -0.001 0.000 1.230 99 D CA -0.079 53.920 54.000 -0.001 0.000 1.062 99 D CB 0.081 40.884 40.800 0.005 0.000 1.119 99 D HN 0.025 nan 8.370 nan 0.000 0.557 100 D N -1.868 118.536 120.400 0.006 0.000 2.325 100 D HA -0.000 4.637 4.640 -0.006 0.000 0.234 100 D C -0.239 176.066 176.300 0.008 0.000 1.122 100 D CA -0.303 53.698 54.000 0.001 0.000 0.850 100 D CB -1.113 39.687 40.800 0.001 0.000 0.921 100 D HN 0.165 nan 8.370 nan 0.000 0.513 101 T N 1.521 116.084 114.554 0.014 0.000 2.928 101 T HA 0.135 4.482 4.350 -0.006 0.000 0.305 101 T C 0.088 174.789 174.700 0.002 0.000 1.035 101 T CA -0.105 62.006 62.100 0.019 0.000 1.145 101 T CB 0.423 69.301 68.868 0.017 0.000 0.963 101 T HN 0.145 nan 8.240 nan 0.000 0.545 102 N N 2.003 120.703 118.700 0.001 0.000 2.296 102 N HA 0.498 5.235 4.740 -0.006 0.000 0.294 102 N C -1.414 174.100 175.510 0.007 0.000 1.033 102 N CA -0.470 52.573 53.050 -0.012 0.000 0.839 102 N CB 2.365 40.827 38.487 -0.041 0.000 1.395 102 N HN 0.267 nan 8.380 nan 0.000 0.479 103 V N 2.029 121.951 119.914 0.014 0.000 2.488 103 V HA 0.352 4.469 4.120 -0.006 0.000 0.293 103 V C -0.607 175.506 176.094 0.033 0.000 1.027 103 V CA -0.629 61.699 62.300 0.047 0.000 0.862 103 V CB 1.742 33.613 31.823 0.080 0.000 1.008 103 V HN 0.546 nan 8.190 nan 0.000 0.428 104 E N 5.009 125.223 120.200 0.022 0.000 2.218 104 E HA 0.548 4.895 4.350 -0.006 0.000 0.263 104 E C -1.129 175.479 176.600 0.014 0.000 0.879 104 E CA -0.740 55.663 56.400 0.006 0.000 0.762 104 E CB 2.761 32.448 29.700 -0.021 0.000 1.166 104 E HN 0.510 nan 8.360 nan 0.000 0.415 105 L N 3.834 125.070 121.223 0.022 0.000 2.397 105 L HA 0.354 4.691 4.340 -0.006 0.000 0.271 105 L C -0.232 176.643 176.870 0.008 0.000 1.148 105 L CA -0.085 54.769 54.840 0.023 0.000 0.825 105 L CB 0.179 42.257 42.059 0.033 0.000 1.117 105 L HN 0.355 nan 8.230 nan 0.000 0.456 106 L N 1.344 122.569 121.223 0.004 0.000 2.333 106 L HA 0.594 4.931 4.340 -0.006 0.000 0.263 106 L C 0.778 177.652 176.870 0.006 0.000 1.014 106 L CA -0.769 54.071 54.840 0.001 0.000 0.820 106 L CB 1.772 43.828 42.059 -0.005 0.000 1.352 106 L HN 0.773 nan 8.230 nan 0.000 0.421 107 G N 0.642 109.445 108.800 0.006 0.000 2.295 107 G HA2 -0.039 3.917 3.960 -0.006 0.000 0.287 107 G HA3 -0.039 3.917 3.960 -0.006 0.000 0.287 107 G C 0.831 175.737 174.900 0.011 0.000 1.055 107 G CA 0.653 45.758 45.100 0.008 0.000 0.922 107 G HN 1.527 nan 8.290 nan 0.000 0.503 108 G N -1.304 107.503 108.800 0.012 0.000 2.305 108 G HA2 0.276 4.232 3.960 -0.006 0.000 0.287 108 G HA3 0.276 4.232 3.960 -0.006 0.000 0.287 108 G C 1.963 176.876 174.900 0.021 0.000 1.036 108 G CA 0.921 46.030 45.100 0.015 0.000 0.887 108 G HN 2.704 nan 8.290 nan 0.000 0.505 109 G N -1.235 107.579 108.800 0.023 0.000 2.175 109 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.244 109 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.244 109 G C 1.124 176.042 174.900 0.029 0.000 0.982 109 G CA 1.209 46.329 45.100 0.033 0.000 0.641 109 G HN 0.912 nan 8.290 nan 0.000 0.527 110 K N -0.704 119.707 120.400 0.018 0.000 2.228 110 K HA 0.151 4.467 4.320 -0.006 0.000 0.202 110 K C 1.335 177.933 176.600 -0.004 0.000 1.051 110 K CA 0.672 56.966 56.287 0.010 0.000 0.960 110 K CB 0.136 32.641 32.500 0.008 0.000 0.743 110 K HN 0.279 nan 8.250 nan 0.000 0.458 111 R N -0.802 119.693 120.500 -0.008 0.000 2.867 111 R HA 0.561 4.898 4.340 -0.006 0.000 0.268 111 R C -1.737 174.543 176.300 -0.032 0.000 1.014 111 R CA -0.542 55.541 56.100 -0.029 0.000 0.946 111 R CB 2.130 32.419 30.300 -0.019 0.000 1.208 111 R HN 0.070 nan 8.270 nan 0.000 0.477 112 A N 1.601 124.380 122.820 -0.069 0.000 2.455 112 A HA 0.579 4.895 4.320 -0.006 0.000 0.300 112 A C -1.646 175.897 177.584 -0.069 0.000 1.040 112 A CA -0.679 51.328 52.037 -0.050 0.000 0.697 112 A CB 1.256 20.237 19.000 -0.031 0.000 1.265 112 A HN 0.657 nan 8.150 nan 0.000 0.407 113 L N 2.918 124.109 121.223 -0.052 0.000 2.292 113 L HA 0.755 5.092 4.340 -0.006 0.000 0.284 113 L C -1.279 175.562 176.870 -0.048 0.000 1.065 113 L CA -0.395 54.393 54.840 -0.087 0.000 0.806 113 L CB 1.150 43.145 42.059 -0.106 0.000 1.175 113 L HN 0.444 nan 8.230 nan 0.000 0.431 114 V N 5.009 124.890 119.914 -0.055 0.000 2.531 114 V HA 0.413 4.530 4.120 -0.006 0.000 0.301 114 V C -0.674 175.412 176.094 -0.014 0.000 1.034 114 V CA -0.536 61.772 62.300 0.012 0.000 0.865 114 V CB 1.733 33.603 31.823 0.078 0.000 0.995 114 V HN 0.769 nan 8.190 nan 0.000 0.424 115 Q N 3.345 123.146 119.800 0.003 0.000 2.357 115 Q HA 0.542 4.878 4.340 -0.006 0.000 0.266 115 Q C -0.914 175.131 176.000 0.076 0.000 1.021 115 Q CA -0.636 55.175 55.803 0.013 0.000 0.784 115 Q CB 2.637 31.354 28.738 -0.034 0.000 1.243 115 Q HN 0.591 nan 8.270 nan 0.000 0.465 116 V N 4.762 124.767 119.914 0.152 0.000 2.715 116 V HA 0.159 4.276 4.120 -0.006 0.000 0.299 116 V C -1.784 174.476 176.094 0.276 0.000 1.054 116 V CA -1.330 61.107 62.300 0.229 0.000 1.077 116 V CB 0.440 32.475 31.823 0.354 0.000 0.972 116 V HN 0.645 nan 8.190 nan 0.000 0.484 117 P HA 0.082 nan 4.420 nan 0.000 0.266 117 P C 0.638 178.098 177.300 0.267 0.000 1.195 117 P CA 0.157 63.350 63.100 0.156 0.000 0.768 117 P CB 0.700 32.447 31.700 0.078 0.000 0.838 118 S N 2.608 118.436 115.700 0.214 0.000 2.400 118 S HA -0.182 4.285 4.470 -0.006 0.000 0.232 118 S C 2.014 176.754 174.600 0.234 0.000 1.025 118 S CA 1.670 60.024 58.200 0.257 0.000 0.993 118 S CB -0.742 62.529 63.200 0.119 0.000 0.808 118 S HN 0.673 nan 8.310 nan 0.000 0.478 119 A N 1.772 124.666 122.820 0.123 0.000 2.019 119 A HA -0.100 4.217 4.320 -0.006 0.000 0.219 119 A C 2.129 179.722 177.584 0.016 0.000 1.164 119 A CA 1.089 53.163 52.037 0.062 0.000 0.644 119 A CB -0.394 18.623 19.000 0.029 0.000 0.805 119 A HN 0.431 nan 8.150 nan 0.000 0.449 120 R N -1.541 118.935 120.500 -0.040 0.000 2.092 120 R HA -0.092 4.245 4.340 -0.006 0.000 0.231 120 R C 1.548 177.624 176.300 -0.374 0.000 1.119 120 R CA 1.621 57.572 56.100 -0.248 0.000 0.970 120 R CB -0.416 29.648 30.300 -0.392 0.000 0.864 120 R HN 0.611 nan 8.270 nan 0.000 0.440 121 F N 0.837 120.806 119.950 0.031 0.000 2.456 121 F HA -0.031 4.493 4.527 -0.006 0.000 0.298 121 F C 1.762 177.582 175.800 0.032 0.000 1.104 121 F CA 0.562 58.586 58.000 0.039 0.000 1.435 121 F CB -0.103 38.930 39.000 0.055 0.000 1.078 121 F HN -0.102 nan 8.300 nan 0.000 0.546 122 D N -0.314 120.178 120.400 0.154 0.000 2.263 122 D HA -0.101 4.536 4.640 -0.006 0.000 0.208 122 D C 1.695 178.025 176.300 0.050 0.000 0.971 122 D CA 0.977 55.033 54.000 0.094 0.000 0.867 122 D CB 0.017 40.858 40.800 0.068 0.000 0.929 122 D HN 0.194 nan 8.370 nan 0.000 0.492 123 V N -0.257 119.667 119.914 0.017 0.000 3.006 123 V HA 0.510 4.627 4.120 -0.006 0.000 0.357 123 V C -0.322 175.760 176.094 -0.021 0.000 1.377 123 V CA -0.168 62.130 62.300 -0.004 0.000 1.198 123 V CB -0.038 31.775 31.823 -0.017 0.000 1.216 123 V HN 0.063 nan 8.190 nan 0.000 0.520 124 A N -0.270 122.547 122.820 -0.005 0.000 2.354 124 A HA 0.870 5.187 4.320 -0.006 0.000 0.321 124 A C 1.035 178.639 177.584 0.033 0.000 1.125 124 A CA 0.156 52.185 52.037 -0.014 0.000 0.799 124 A CB 1.861 20.827 19.000 -0.056 0.000 1.293 124 A HN 0.672 nan 8.150 nan 0.000 0.452 125 A N 0.321 123.153 122.820 0.019 0.000 2.016 125 A HA 0.329 4.646 4.320 -0.006 0.000 0.217 125 A C 0.958 178.576 177.584 0.057 0.000 1.162 125 A CA 1.987 54.043 52.037 0.031 0.000 0.662 125 A CB -0.304 18.702 19.000 0.010 0.000 0.812 125 A HN 0.963 nan 8.150 nan 0.000 0.450 126 E N -2.969 117.263 120.200 0.053 0.000 3.611 126 E HA 0.418 4.765 4.350 -0.006 0.000 0.111 126 E C 0.199 176.916 176.600 0.196 0.000 1.120 126 E CA 0.039 56.482 56.400 0.073 0.000 0.766 126 E CB -0.162 29.467 29.700 -0.117 0.000 1.996 126 E HN 0.346 nan 8.360 nan 0.000 0.453 127 Y N -1.765 118.646 120.300 0.185 0.000 2.563 127 Y HA 0.585 5.132 4.550 -0.006 0.000 0.250 127 Y C 1.086 177.157 175.900 0.285 0.000 1.126 127 Y CA -0.225 58.046 58.100 0.285 0.000 1.231 127 Y CB 0.295 38.840 38.460 0.142 0.000 1.288 127 Y HN 0.185 nan 8.280 nan 0.000 0.537 128 S N 0.979 116.632 115.700 -0.078 0.000 2.515 128 S HA -0.007 4.460 4.470 -0.006 0.000 0.231 128 S C 2.177 176.827 174.600 0.084 0.000 0.987 128 S CA 0.843 59.055 58.200 0.020 0.000 0.936 128 S CB -0.225 62.917 63.200 -0.097 0.000 0.766 128 S HN 0.668 nan 8.310 nan 0.000 0.528 129 A N 1.841 124.694 122.820 0.055 0.000 1.986 129 A HA -0.021 4.296 4.320 -0.006 0.000 0.220 129 A C 2.313 179.947 177.584 0.084 0.000 1.171 129 A CA 1.650 53.658 52.037 -0.048 0.000 0.640 129 A CB -0.977 17.797 19.000 -0.377 0.000 0.811 129 A HN 0.536 nan 8.150 nan 0.000 0.451 130 A N 0.493 123.522 122.820 0.350 0.000 1.835 130 A HA -0.064 4.253 4.320 -0.006 0.000 0.215 130 A C 0.478 178.168 177.584 0.176 0.000 1.199 130 A CA 1.760 54.014 52.037 0.362 0.000 0.615 130 A CB -1.619 17.627 19.000 0.411 0.000 0.838 130 A HN 0.497 nan 8.150 nan 0.000 0.444 131 P HA -0.124 nan 4.420 nan 0.000 0.216 131 P C 1.585 178.831 177.300 -0.091 0.000 1.153 131 P CA 1.070 64.172 63.100 0.003 0.000 0.848 131 P CB -0.222 31.479 31.700 0.001 0.000 0.787 132 L N -0.976 120.208 121.223 -0.065 0.000 2.056 132 L HA -0.097 4.240 4.340 -0.006 0.000 0.207 132 L C 2.720 179.567 176.870 -0.037 0.000 1.078 132 L CA 1.103 55.889 54.840 -0.090 0.000 0.749 132 L CB -1.071 40.954 42.059 -0.056 0.000 0.901 132 L HN -0.180 nan 8.230 nan 0.000 0.433 133 V N -0.537 119.371 119.914 -0.010 0.000 2.307 133 V HA -0.258 3.859 4.120 -0.006 0.000 0.245 133 V C 2.570 178.691 176.094 0.045 0.000 1.045 133 V CA 2.305 64.607 62.300 0.003 0.000 1.024 133 V CB -0.751 31.066 31.823 -0.011 0.000 0.651 133 V HN 0.467 nan 8.190 nan 0.000 0.449 134 T N 0.579 115.181 114.554 0.080 0.000 2.684 134 T HA -0.191 4.155 4.350 -0.006 0.000 0.267 134 T C 2.088 176.900 174.700 0.188 0.000 1.036 134 T CA 1.734 63.931 62.100 0.161 0.000 1.148 134 T CB -0.493 68.457 68.868 0.136 0.000 0.863 134 T HN 0.567 nan 8.240 nan 0.000 0.436 135 A N 0.852 123.707 122.820 0.059 0.000 1.883 135 A HA -0.153 4.164 4.320 -0.006 0.000 0.217 135 A C 2.545 180.176 177.584 0.078 0.000 1.186 135 A CA 2.370 54.430 52.037 0.038 0.000 0.624 135 A CB -1.353 17.594 19.000 -0.088 0.000 0.822 135 A HN 0.473 nan 8.150 nan 0.000 0.444 136 T N -0.776 113.801 114.554 0.040 0.000 2.821 136 T HA 0.051 4.398 4.350 -0.006 0.000 0.267 136 T C 2.000 176.717 174.700 0.029 0.000 1.046 136 T CA 1.788 63.907 62.100 0.031 0.000 1.139 136 T CB -0.463 68.411 68.868 0.010 0.000 0.871 136 T HN 0.548 nan 8.240 nan 0.000 0.454 137 A N 0.210 123.044 122.820 0.023 0.000 1.883 137 A HA 0.020 4.336 4.320 -0.006 0.000 0.217 137 A C 1.996 179.508 177.584 -0.120 0.000 1.186 137 A CA 1.548 53.549 52.037 -0.060 0.000 0.624 137 A CB -1.085 17.865 19.000 -0.083 0.000 0.822 137 A HN 0.585 nan 8.150 nan 0.000 0.444 138 F N -0.452 119.495 119.950 -0.006 0.000 2.186 138 F HA -0.105 4.419 4.527 -0.006 0.000 0.299 138 F C 2.431 178.239 175.800 0.015 0.000 1.090 138 F CA 1.330 59.333 58.000 0.005 0.000 1.307 138 F CB -0.320 38.683 39.000 0.006 0.000 1.019 138 F HN 0.023 nan 8.300 nan 0.000 0.489 139 V N -0.120 119.891 119.914 0.160 0.000 2.255 139 V HA -0.340 3.776 4.120 -0.006 0.000 0.247 139 V C 2.224 178.352 176.094 0.057 0.000 1.051 139 V CA 2.069 64.428 62.300 0.098 0.000 1.018 139 V CB -0.758 31.106 31.823 0.068 0.000 0.641 139 V HN 0.353 nan 8.190 nan 0.000 0.445 140 Q N -0.379 119.432 119.800 0.018 0.000 2.084 140 Q HA -0.166 4.171 4.340 -0.006 0.000 0.202 140 Q C 2.405 178.389 176.000 -0.028 0.000 0.978 140 Q CA 1.702 57.499 55.803 -0.009 0.000 0.844 140 Q CB -0.424 28.296 28.738 -0.030 0.000 0.898 140 Q HN 0.682 nan 8.270 nan 0.000 0.426 141 A N 0.942 123.722 122.820 -0.067 0.000 1.902 141 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 141 A C 2.041 179.608 177.584 -0.028 0.000 1.181 141 A CA 1.154 53.132 52.037 -0.099 0.000 0.623 141 A CB -0.605 18.260 19.000 -0.224 0.000 0.818 141 A HN 0.298 nan 8.150 nan 0.000 0.443 142 I N -0.404 120.206 120.570 0.065 0.000 2.179 142 I HA -0.259 3.908 4.170 -0.006 0.000 0.242 142 I C 2.301 178.540 176.117 0.202 0.000 1.088 142 I CA 1.313 62.724 61.300 0.185 0.000 1.357 142 I CB -0.301 37.838 38.000 0.231 0.000 1.051 142 I HN 0.309 nan 8.210 nan 0.000 0.409 143 I N 0.883 121.524 120.570 0.119 0.000 2.163 143 I HA -0.318 3.849 4.170 -0.006 0.000 0.243 143 I C 2.128 178.282 176.117 0.061 0.000 1.085 143 I CA 1.382 62.741 61.300 0.098 0.000 1.347 143 I CB -0.536 37.493 38.000 0.049 0.000 1.044 143 I HN 0.313 nan 8.210 nan 0.000 0.408 144 N N 0.473 119.175 118.700 0.003 0.000 2.244 144 N HA -0.208 4.529 4.740 -0.006 0.000 0.183 144 N C 1.777 177.230 175.510 -0.096 0.000 1.016 144 N CA 1.067 54.092 53.050 -0.041 0.000 0.866 144 N CB -0.326 38.126 38.487 -0.059 0.000 0.980 144 N HN 0.347 nan 8.380 nan 0.000 0.430 145 E N 0.037 120.132 120.200 -0.176 0.000 2.077 145 E HA -0.033 4.314 4.350 -0.006 0.000 0.193 145 E C 0.661 176.928 176.600 -0.555 0.000 0.989 145 E CA 1.205 57.336 56.400 -0.447 0.000 0.800 145 E CB -0.144 29.124 29.700 -0.721 0.000 0.746 145 E HN 0.399 nan 8.360 nan 0.000 0.452 146 F N -0.237 119.716 119.950 0.004 0.000 2.678 146 F HA 0.238 4.762 4.527 -0.006 0.000 0.305 146 F C 0.238 176.043 175.800 0.007 0.000 1.090 146 F CA 0.031 58.035 58.000 0.008 0.000 1.272 146 F CB 0.441 39.449 39.000 0.013 0.000 1.060 146 F HN -0.144 nan 8.300 nan 0.000 0.576 147 D N 1.528 121.992 120.400 0.107 0.000 2.697 147 D HA -0.175 4.461 4.640 -0.006 0.000 0.238 147 D C -0.380 175.977 176.300 0.095 0.000 1.152 147 D CA 0.140 54.184 54.000 0.073 0.000 0.666 147 D CB -0.938 39.893 40.800 0.051 0.000 1.037 147 D HN -0.024 nan 8.370 nan 0.000 0.423 148 V N 1.209 121.191 119.914 0.113 0.000 2.655 148 V HA 0.188 4.305 4.120 -0.006 0.000 0.300 148 V C 1.416 177.541 176.094 0.052 0.000 1.044 148 V CA 0.299 62.655 62.300 0.092 0.000 1.095 148 V CB 1.253 33.133 31.823 0.095 0.000 0.952 148 V HN 0.534 nan 8.190 nan 0.000 0.485 149 S N 5.215 120.950 115.700 0.057 0.000 2.624 149 S HA 0.209 4.675 4.470 -0.006 0.000 0.263 149 S C 1.184 175.747 174.600 -0.061 0.000 1.287 149 S CA -0.018 58.200 58.200 0.030 0.000 0.990 149 S CB 0.663 63.950 63.200 0.145 0.000 0.950 149 S HN 0.790 nan 8.310 nan 0.000 0.561 150 M N 0.763 120.219 119.600 -0.239 0.000 2.202 150 M HA -0.111 4.365 4.480 -0.006 0.000 0.262 150 M C 1.138 177.225 176.300 -0.356 0.000 1.063 150 M CA 1.663 56.747 55.300 -0.359 0.000 1.097 150 M CB -0.421 31.850 32.600 -0.548 0.000 1.382 150 M HN 0.873 nan 8.290 nan 0.000 0.413 151 Y N -0.027 120.281 120.300 0.013 0.000 2.373 151 Y HA -0.144 4.402 4.550 -0.006 0.000 0.293 151 Y C 1.657 177.564 175.900 0.011 0.000 1.129 151 Y CA 0.726 58.832 58.100 0.010 0.000 1.226 151 Y CB -0.171 38.294 38.460 0.008 0.000 1.000 151 Y HN 0.317 nan 8.280 nan 0.000 0.549 152 D N -1.089 119.383 120.400 0.121 0.000 2.417 152 D HA 0.157 4.794 4.640 -0.006 0.000 0.207 152 D C 1.979 178.306 176.300 0.045 0.000 1.075 152 D CA 0.621 54.670 54.000 0.082 0.000 0.851 152 D CB -0.008 40.839 40.800 0.078 0.000 0.976 152 D HN 0.247 nan 8.370 nan 0.000 0.505 153 A N 1.750 124.585 122.820 0.025 0.000 2.019 153 A HA -0.221 4.095 4.320 -0.006 0.000 0.219 153 A C 1.854 179.453 177.584 0.024 0.000 1.164 153 A CA 1.602 53.651 52.037 0.021 0.000 0.644 153 A CB -0.901 18.100 19.000 0.002 0.000 0.805 153 A HN 0.401 nan 8.150 nan 0.000 0.449 154 N N -0.851 117.862 118.700 0.022 0.000 2.348 154 N HA -0.176 4.561 4.740 -0.006 0.000 0.185 154 N C 1.405 176.934 175.510 0.031 0.000 1.019 154 N CA 1.678 54.743 53.050 0.025 0.000 0.880 154 N CB -0.356 38.146 38.487 0.024 0.000 0.965 154 N HN 0.292 nan 8.380 nan 0.000 0.437 155 M N 0.346 119.965 119.600 0.031 0.000 2.175 155 M HA 0.012 4.489 4.480 -0.006 0.000 0.264 155 M C 1.871 178.189 176.300 0.030 0.000 1.063 155 M CA 0.670 55.987 55.300 0.029 0.000 1.119 155 M CB -0.720 31.895 32.600 0.024 0.000 1.377 155 M HN 0.134 nan 8.290 nan 0.000 0.415 156 V N 0.525 120.459 119.914 0.034 0.000 2.295 156 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 156 V C 2.485 178.607 176.094 0.047 0.000 1.049 156 V CA 1.943 64.269 62.300 0.044 0.000 1.024 156 V CB -0.938 30.919 31.823 0.057 0.000 0.648 156 V HN 0.351 nan 8.190 nan 0.000 0.447 157 K N 1.531 121.958 120.400 0.044 0.000 2.044 157 K HA -0.184 4.133 4.320 -0.006 0.000 0.210 157 K C 2.032 178.661 176.600 0.048 0.000 1.049 157 K CA 2.152 58.466 56.287 0.046 0.000 0.927 157 K CB -0.919 31.607 32.500 0.043 0.000 0.713 157 K HN 0.386 nan 8.250 nan 0.000 0.443 158 A N 0.333 123.180 122.820 0.045 0.000 1.933 158 A HA -0.003 4.314 4.320 -0.006 0.000 0.218 158 A C 2.369 179.979 177.584 0.044 0.000 1.175 158 A CA 2.028 54.094 52.037 0.048 0.000 0.628 158 A CB -1.012 18.012 19.000 0.041 0.000 0.814 158 A HN 0.465 nan 8.150 nan 0.000 0.444 159 A N -0.792 122.049 122.820 0.035 0.000 2.015 159 A HA 0.113 4.430 4.320 -0.006 0.000 0.219 159 A C 2.152 179.751 177.584 0.025 0.000 1.163 159 A CA 1.659 53.713 52.037 0.028 0.000 0.646 159 A CB -0.537 18.477 19.000 0.023 0.000 0.806 159 A HN 0.345 nan 8.150 nan 0.000 0.448 160 V N -1.433 118.498 119.914 0.028 0.000 2.331 160 V HA -0.032 4.084 4.120 -0.006 0.000 0.242 160 V C 2.048 178.140 176.094 -0.004 0.000 1.034 160 V CA 1.731 64.037 62.300 0.011 0.000 1.027 160 V CB -0.245 31.593 31.823 0.025 0.000 0.667 160 V HN 0.487 nan 8.190 nan 0.000 0.457 161 L N -0.669 120.561 121.223 0.011 0.000 2.766 161 L HA 0.598 4.935 4.340 -0.006 0.000 0.242 161 L C 0.913 177.849 176.870 0.109 0.000 1.136 161 L CA 1.154 55.995 54.840 0.001 0.000 0.933 161 L CB 0.140 42.169 42.059 -0.051 0.000 1.241 161 L HN 0.453 nan 8.230 nan 0.000 0.522 162 G N 0.379 109.240 108.800 0.103 0.000 2.498 162 G HA2 -0.356 3.601 3.960 -0.006 0.000 0.245 162 G HA3 -0.356 3.601 3.960 -0.006 0.000 0.245 162 G C 0.711 175.691 174.900 0.133 0.000 1.204 162 G CA 0.218 45.389 45.100 0.119 0.000 0.933 162 G HN 0.224 nan 8.290 nan 0.000 0.574 163 R N -0.436 120.147 120.500 0.138 0.000 2.310 163 R HA 0.145 4.482 4.340 -0.006 0.000 0.202 163 R C 0.720 177.095 176.300 0.125 0.000 0.933 163 R CA 0.013 56.175 56.100 0.103 0.000 1.054 163 R CB -0.295 30.048 30.300 0.071 0.000 0.985 163 R HN 0.488 nan 8.270 nan 0.000 0.489 164 Y N 2.765 123.126 120.300 0.101 0.000 2.713 164 Y HA 0.038 4.584 4.550 -0.006 0.000 0.341 164 Y C -1.851 174.100 175.900 0.084 0.000 1.167 164 Y CA -1.242 56.929 58.100 0.119 0.000 1.503 164 Y CB 1.035 39.653 38.460 0.262 0.000 1.199 164 Y HN 0.078 nan 8.280 nan 0.000 0.525 165 P HA 0.026 nan 4.420 nan 0.000 0.326 165 P C 0.452 177.530 177.300 -0.370 0.000 1.387 165 P CA 0.117 62.626 63.100 -0.985 0.000 1.274 165 P CB 0.887 32.010 31.700 -0.963 0.000 1.635 166 Q N 2.381 122.075 119.800 -0.176 0.000 2.046 166 Q HA -0.044 4.293 4.340 -0.006 0.000 0.200 166 Q C 0.825 176.797 176.000 -0.047 0.000 0.975 166 Q CA 1.498 57.249 55.803 -0.086 0.000 0.836 166 Q CB -0.865 27.847 28.738 -0.043 0.000 0.896 166 Q HN 0.248 nan 8.270 nan 0.000 0.428 167 S N -1.096 114.601 115.700 -0.005 0.000 2.584 167 S HA 0.283 4.750 4.470 -0.006 0.000 0.273 167 S C 1.176 175.827 174.600 0.084 0.000 1.311 167 S CA -0.350 57.872 58.200 0.037 0.000 1.034 167 S CB 1.634 64.874 63.200 0.067 0.000 0.939 167 S HN 0.084 nan 8.310 nan 0.000 0.513 168 V N 1.460 121.413 119.914 0.066 0.000 2.358 168 V HA -0.090 4.027 4.120 -0.006 0.000 0.246 168 V C 1.354 177.503 176.094 0.091 0.000 1.047 168 V CA 1.605 63.963 62.300 0.097 0.000 1.035 168 V CB -1.042 30.794 31.823 0.021 0.000 0.658 168 V HN 0.844 nan 8.190 nan 0.000 0.452 169 E N -1.415 118.782 120.200 -0.005 0.000 2.322 169 E HA 0.239 4.586 4.350 -0.006 0.000 0.257 169 E C -0.886 175.677 176.600 -0.063 0.000 1.155 169 E CA -0.605 55.688 56.400 -0.178 0.000 0.936 169 E CB 0.358 29.986 29.700 -0.120 0.000 1.130 169 E HN 0.455 nan 8.360 nan 0.000 0.465 170 Y N 1.101 121.423 120.300 0.035 0.000 2.724 170 Y HA 0.118 4.664 4.550 -0.006 0.000 0.354 170 Y C 0.412 176.347 175.900 0.057 0.000 1.270 170 Y CA -0.589 57.539 58.100 0.046 0.000 1.902 170 Y CB -0.320 38.127 38.460 -0.022 0.000 1.981 170 Y HN 0.200 nan 8.280 nan 0.000 0.428 171 M N 2.381 122.089 119.600 0.179 0.000 2.194 171 M HA 0.316 4.792 4.480 -0.006 0.000 0.347 171 M C 1.054 177.415 176.300 0.102 0.000 1.439 171 M CA 0.953 56.318 55.300 0.107 0.000 1.131 171 M CB 0.143 32.790 32.600 0.077 0.000 1.733 171 M HN 0.847 nan 8.290 nan 0.000 0.467 172 G N 3.150 111.999 108.800 0.082 0.000 2.157 172 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.248 172 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.248 172 G C 0.129 175.071 174.900 0.070 0.000 0.979 172 G CA 0.120 45.260 45.100 0.068 0.000 0.650 172 G HN 1.152 nan 8.290 nan 0.000 0.529 173 A N -0.223 122.653 122.820 0.093 0.000 2.425 173 A HA 0.580 4.897 4.320 -0.006 0.000 0.242 173 A C 0.967 178.575 177.584 0.040 0.000 1.077 173 A CA 0.462 52.542 52.037 0.072 0.000 0.781 173 A CB 0.219 19.280 19.000 0.102 0.000 1.020 173 A HN 0.331 nan 8.150 nan 0.000 0.494 174 N N 0.228 118.934 118.700 0.010 0.000 2.328 174 N HA 0.235 4.971 4.740 -0.006 0.000 0.247 174 N C -0.501 174.988 175.510 -0.036 0.000 1.165 174 N CA 0.240 53.285 53.050 -0.008 0.000 0.873 174 N CB 0.106 38.585 38.487 -0.014 0.000 1.125 174 N HN 0.746 nan 8.380 nan 0.000 0.513 175 I N -2.902 117.652 120.570 -0.025 0.000 2.892 175 I HA 0.921 5.088 4.170 -0.006 0.000 0.306 175 I C -1.029 175.099 176.117 0.020 0.000 1.078 175 I CA -1.174 60.106 61.300 -0.034 0.000 1.032 175 I CB 2.380 40.338 38.000 -0.070 0.000 1.229 175 I HN -0.219 nan 8.210 nan 0.000 0.435 176 A N 2.245 125.089 122.820 0.040 0.000 2.572 176 A HA 0.890 5.206 4.320 -0.006 0.000 0.295 176 A C -0.583 177.059 177.584 0.097 0.000 1.072 176 A CA -0.282 51.788 52.037 0.056 0.000 0.691 176 A CB 1.748 20.754 19.000 0.011 0.000 1.291 176 A HN 0.982 nan 8.150 nan 0.000 0.404 177 T N -1.277 113.304 114.554 0.044 0.000 2.901 177 T HA 0.563 4.910 4.350 -0.006 0.000 0.293 177 T C 0.933 175.486 174.700 -0.245 0.000 1.084 177 T CA -0.642 61.478 62.100 0.033 0.000 1.008 177 T CB 1.267 70.207 68.868 0.120 0.000 1.170 177 T HN 0.444 nan 8.240 nan 0.000 0.509 178 M N 0.192 119.510 119.600 -0.470 0.000 2.200 178 M HA 0.181 4.657 4.480 -0.006 0.000 0.265 178 M C 0.562 176.757 176.300 -0.175 0.000 1.066 178 M CA 1.055 56.086 55.300 -0.450 0.000 1.127 178 M CB -0.343 31.869 32.600 -0.647 0.000 1.379 178 M HN 0.457 nan 8.290 nan 0.000 0.420 179 L N 0.413 121.537 121.223 -0.166 0.000 2.466 179 L HA 0.108 4.444 4.340 -0.006 0.000 0.257 179 L C 0.094 176.950 176.870 -0.024 0.000 1.189 179 L CA -0.205 54.541 54.840 -0.158 0.000 0.813 179 L CB 0.222 42.066 42.059 -0.359 0.000 1.118 179 L HN 0.049 nan 8.230 nan 0.000 0.471 180 D N -0.308 120.098 120.400 0.011 0.000 2.553 180 D HA 0.408 5.045 4.640 -0.006 0.000 0.249 180 D C -0.525 175.867 176.300 0.153 0.000 1.062 180 D CA -0.672 53.364 54.000 0.059 0.000 1.085 180 D CB 1.557 42.361 40.800 0.006 0.000 1.350 180 D HN 0.356 nan 8.370 nan 0.000 0.575 181 I N -1.455 119.142 120.570 0.044 0.000 2.836 181 I HA 0.246 4.413 4.170 -0.006 0.000 0.285 181 I C -1.599 174.558 176.117 0.066 0.000 1.174 181 I CA -1.196 60.113 61.300 0.015 0.000 1.405 181 I CB 0.501 38.393 38.000 -0.181 0.000 1.385 181 I HN 0.163 nan 8.210 nan 0.000 0.594 182 P HA -0.136 nan 4.420 nan 0.000 0.220 182 P C 1.192 178.499 177.300 0.011 0.000 1.148 182 P CA 1.359 64.478 63.100 0.032 0.000 0.803 182 P CB 0.058 31.702 31.700 -0.093 0.000 0.782 183 Q N -0.052 119.734 119.800 -0.024 0.000 2.291 183 Q HA -0.075 4.262 4.340 -0.006 0.000 0.205 183 Q C 1.753 177.732 176.000 -0.035 0.000 0.970 183 Q CA 1.241 57.026 55.803 -0.029 0.000 0.876 183 Q CB -0.525 28.192 28.738 -0.036 0.000 0.935 183 Q HN 0.315 nan 8.270 nan 0.000 0.455 184 K N -0.118 120.262 120.400 -0.032 0.000 2.444 184 K HA 0.125 4.441 4.320 -0.006 0.000 0.193 184 K C -0.314 176.256 176.600 -0.050 0.000 1.024 184 K CA -0.139 56.117 56.287 -0.051 0.000 1.077 184 K CB 0.187 32.653 32.500 -0.056 0.000 0.833 184 K HN 0.172 nan 8.250 nan 0.000 0.517 185 L N 1.941 123.152 121.223 -0.020 0.000 2.540 185 L HA -0.058 4.278 4.340 -0.006 0.000 0.276 185 L C 1.567 178.349 176.870 -0.146 0.000 1.212 185 L CA 0.020 54.842 54.840 -0.029 0.000 0.893 185 L CB 0.427 42.512 42.059 0.042 0.000 1.138 185 L HN 0.166 nan 8.230 nan 0.000 0.491 186 E N 2.197 122.207 120.200 -0.316 0.000 2.208 186 E HA 0.026 4.373 4.350 -0.006 0.000 0.193 186 E C 0.719 177.027 176.600 -0.486 0.000 0.988 186 E CA 0.648 56.779 56.400 -0.449 0.000 0.828 186 E CB 0.439 29.761 29.700 -0.630 0.000 0.763 186 E HN 0.834 nan 8.360 nan 0.000 0.478 187 G N 0.745 109.220 108.800 -0.541 0.000 2.660 187 G HA2 0.399 4.356 3.960 -0.006 0.000 0.290 187 G HA3 0.399 4.356 3.960 -0.006 0.000 0.290 187 G C -3.055 171.874 174.900 0.047 0.000 1.432 187 G CA -1.178 43.799 45.100 -0.205 0.000 0.807 187 G HN -0.244 nan 8.290 nan 0.000 0.485 188 P HA 0.304 nan 4.420 nan 0.000 0.265 188 P C 0.957 178.367 177.300 0.184 0.000 1.193 188 P CA 1.825 64.992 63.100 0.112 0.000 0.765 188 P CB 0.975 32.717 31.700 0.070 0.000 0.823 189 G N 1.566 110.460 108.800 0.157 0.000 2.157 189 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.239 189 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.239 189 G C 0.447 175.395 174.900 0.080 0.000 0.982 189 G CA -0.304 44.858 45.100 0.104 0.000 0.650 189 G HN 0.479 nan 8.290 nan 0.000 0.527 190 Y N 0.592 120.892 120.300 0.000 0.000 2.466 190 Y HA 0.491 5.037 4.550 -0.006 0.000 0.272 190 Y C 2.607 178.493 175.900 -0.023 0.000 1.169 190 Y CA 1.123 59.212 58.100 -0.019 0.000 1.285 190 Y CB 0.165 38.608 38.460 -0.027 0.000 1.078 190 Y HN 0.405 nan 8.280 nan 0.000 0.523 191 A N -0.109 122.770 122.820 0.098 0.000 1.933 191 A HA -0.144 4.173 4.320 -0.006 0.000 0.218 191 A C 1.979 179.509 177.584 -0.090 0.000 1.175 191 A CA 1.342 53.397 52.037 0.029 0.000 0.628 191 A CB -0.776 18.249 19.000 0.041 0.000 0.814 191 A HN 0.477 nan 8.150 nan 0.000 0.444 192 L N -0.967 120.195 121.223 -0.102 0.000 2.551 192 L HA -0.059 4.277 4.340 -0.006 0.000 0.228 192 L C 2.414 179.218 176.870 -0.110 0.000 1.153 192 L CA 0.460 55.221 54.840 -0.131 0.000 0.851 192 L CB -0.323 41.666 42.059 -0.116 0.000 0.959 192 L HN 0.359 nan 8.230 nan 0.000 0.451 193 R N -0.485 119.964 120.500 -0.086 0.000 2.246 193 R HA -0.000 4.337 4.340 -0.006 0.000 0.199 193 R C 0.710 176.998 176.300 -0.021 0.000 0.984 193 R CA 0.178 56.239 56.100 -0.065 0.000 1.015 193 R CB -0.167 30.087 30.300 -0.077 0.000 0.930 193 R HN 0.127 nan 8.270 nan 0.000 0.475 194 N N 1.403 120.092 118.700 -0.019 0.000 3.324 194 N HA 0.186 4.923 4.740 -0.006 0.000 0.302 194 N C -1.282 174.193 175.510 -0.059 0.000 1.360 194 N CA 0.023 53.060 53.050 -0.022 0.000 1.190 194 N CB -0.009 38.477 38.487 -0.001 0.000 1.462 194 N HN 0.083 nan 8.380 nan 0.000 0.532 195 I N 1.472 121.999 120.570 -0.073 0.000 2.468 195 I HA 0.232 4.398 4.170 -0.006 0.000 0.284 195 I C 0.185 176.237 176.117 -0.110 0.000 1.038 195 I CA -0.637 60.614 61.300 -0.081 0.000 1.083 195 I CB 1.771 39.709 38.000 -0.104 0.000 1.223 195 I HN 0.097 nan 8.210 nan 0.000 0.443 196 M N 5.249 124.721 119.600 -0.214 0.000 2.249 196 M HA 0.061 4.538 4.480 -0.006 0.000 0.340 196 M C 0.898 177.082 176.300 -0.193 0.000 1.166 196 M CA 0.344 55.461 55.300 -0.305 0.000 1.115 196 M CB 1.334 33.525 32.600 -0.681 0.000 1.606 196 M HN 0.513 nan 8.290 nan 0.000 0.448 197 V N 4.076 123.923 119.914 -0.113 0.000 2.282 197 V HA -0.332 3.785 4.120 -0.006 0.000 0.249 197 V C 1.885 177.956 176.094 -0.038 0.000 1.057 197 V CA 2.137 64.406 62.300 -0.051 0.000 1.032 197 V CB -0.942 30.876 31.823 -0.008 0.000 0.645 197 V HN 0.850 nan 8.190 nan 0.000 0.447 198 N N -0.666 117.998 118.700 -0.060 0.000 2.205 198 N HA -0.180 4.557 4.740 -0.006 0.000 0.186 198 N C 1.696 177.249 175.510 0.072 0.000 1.015 198 N CA 1.405 54.454 53.050 -0.002 0.000 0.862 198 N CB -0.478 38.010 38.487 0.002 0.000 0.986 198 N HN 0.574 nan 8.380 nan 0.000 0.429 199 H N 0.055 119.088 119.070 -0.062 0.000 2.357 199 H HA 0.045 4.597 4.556 -0.006 0.000 0.301 199 H C 2.214 177.481 175.328 -0.101 0.000 1.082 199 H CA 0.543 56.525 56.048 -0.110 0.000 1.342 199 H CB -0.551 29.100 29.762 -0.186 0.000 1.389 199 H HN -0.020 nan 8.280 nan 0.000 0.511 200 V N 0.244 120.185 119.914 0.045 0.000 2.295 200 V HA -0.200 3.917 4.120 -0.006 0.000 0.246 200 V C 2.675 178.787 176.094 0.029 0.000 1.049 200 V CA 1.434 63.738 62.300 0.007 0.000 1.024 200 V CB -0.678 31.136 31.823 -0.014 0.000 0.648 200 V HN 0.204 nan 8.190 nan 0.000 0.447 201 V N 0.301 120.236 119.914 0.035 0.000 2.343 201 V HA -0.263 3.853 4.120 -0.006 0.000 0.247 201 V C 2.677 178.803 176.094 0.053 0.000 1.051 201 V CA 2.021 64.347 62.300 0.043 0.000 1.036 201 V CB -1.148 30.699 31.823 0.041 0.000 0.654 201 V HN 0.563 nan 8.190 nan 0.000 0.451 202 A N 0.050 122.907 122.820 0.061 0.000 1.873 202 A HA -0.089 4.228 4.320 -0.006 0.000 0.215 202 A C 2.438 180.066 177.584 0.074 0.000 1.186 202 A CA 1.987 54.063 52.037 0.064 0.000 0.616 202 A CB -0.821 18.219 19.000 0.067 0.000 0.823 202 A HN 0.568 nan 8.150 nan 0.000 0.442 203 A N -0.334 122.532 122.820 0.077 0.000 1.972 203 A HA -0.085 4.231 4.320 -0.006 0.000 0.219 203 A C 2.193 179.853 177.584 0.127 0.000 1.169 203 A CA 2.294 54.408 52.037 0.127 0.000 0.635 203 A CB -1.157 17.919 19.000 0.126 0.000 0.810 203 A HN 0.811 nan 8.150 nan 0.000 0.446 204 T N -3.075 111.535 114.554 0.095 0.000 3.144 204 T HA 0.441 4.788 4.350 -0.006 0.000 0.249 204 T C 0.546 175.288 174.700 0.071 0.000 1.089 204 T CA 0.288 62.441 62.100 0.088 0.000 0.989 204 T CB -0.586 68.326 68.868 0.074 0.000 0.992 204 T HN 0.627 nan 8.240 nan 0.000 0.540 205 L N 0.397 121.660 121.223 0.067 0.000 3.843 205 L HA -0.273 4.064 4.340 -0.006 0.000 0.411 205 L C 0.673 177.571 176.870 0.046 0.000 1.205 205 L CA 0.630 55.503 54.840 0.055 0.000 0.945 205 L CB -2.101 39.991 42.059 0.054 0.000 1.929 205 L HN 0.483 nan 8.230 nan 0.000 0.934 206 K N -1.725 118.702 120.400 0.045 0.000 3.274 206 K HA -0.220 4.096 4.320 -0.006 0.000 0.300 206 K C 0.520 177.141 176.600 0.036 0.000 1.230 206 K CA 1.180 57.490 56.287 0.039 0.000 0.884 206 K CB -1.032 31.488 32.500 0.034 0.000 1.242 206 K HN 0.570 nan 8.250 nan 0.000 0.467 207 N N 1.576 120.300 118.700 0.041 0.000 2.416 207 N HA 0.033 4.769 4.740 -0.006 0.000 0.265 207 N C 0.638 176.170 175.510 0.038 0.000 1.195 207 N CA 0.819 53.893 53.050 0.040 0.000 0.943 207 N CB 0.941 39.456 38.487 0.046 0.000 1.115 207 N HN 0.077 nan 8.380 nan 0.000 0.481 208 T N 4.336 118.909 114.554 0.032 0.000 2.684 208 T HA -0.131 4.216 4.350 -0.006 0.000 0.267 208 T C 1.910 176.627 174.700 0.028 0.000 1.036 208 T CA 1.153 63.269 62.100 0.025 0.000 1.148 208 T CB -0.010 68.866 68.868 0.014 0.000 0.863 208 T HN 0.475 nan 8.240 nan 0.000 0.436 209 L N 0.623 121.870 121.223 0.040 0.000 2.093 209 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 209 L C 3.042 179.937 176.870 0.040 0.000 1.085 209 L CA 0.927 55.795 54.840 0.046 0.000 0.755 209 L CB -0.444 41.660 42.059 0.075 0.000 0.904 209 L HN 0.180 nan 8.230 nan 0.000 0.435 210 Q N -0.260 119.567 119.800 0.045 0.000 2.079 210 Q HA -0.147 4.190 4.340 -0.006 0.000 0.200 210 Q C 2.433 178.460 176.000 0.044 0.000 0.974 210 Q CA 1.691 57.523 55.803 0.049 0.000 0.840 210 Q CB -0.415 28.359 28.738 0.060 0.000 0.898 210 Q HN 0.528 nan 8.270 nan 0.000 0.430 211 A N 1.244 124.087 122.820 0.038 0.000 1.902 211 A HA -0.076 4.241 4.320 -0.006 0.000 0.217 211 A C 2.367 179.959 177.584 0.014 0.000 1.181 211 A CA 1.916 53.969 52.037 0.028 0.000 0.623 211 A CB -0.717 18.299 19.000 0.028 0.000 0.818 211 A HN 0.361 nan 8.150 nan 0.000 0.443 212 A N -0.134 122.692 122.820 0.011 0.000 1.940 212 A HA 0.114 4.431 4.320 -0.006 0.000 0.219 212 A C 2.491 180.071 177.584 -0.006 0.000 1.176 212 A CA 2.229 54.265 52.037 -0.002 0.000 0.631 212 A CB -0.971 18.027 19.000 -0.003 0.000 0.814 212 A HN 1.045 nan 8.150 nan 0.000 0.446 213 A N -0.612 122.213 122.820 0.008 0.000 1.873 213 A HA 0.013 4.330 4.320 -0.006 0.000 0.215 213 A C 2.117 179.705 177.584 0.006 0.000 1.186 213 A CA 1.665 53.706 52.037 0.007 0.000 0.616 213 A CB -0.654 18.360 19.000 0.022 0.000 0.823 213 A HN 0.654 nan 8.150 nan 0.000 0.442 214 L N 0.013 121.246 121.223 0.016 0.000 2.012 214 L HA -0.136 4.200 4.340 -0.006 0.000 0.210 214 L C 2.623 179.479 176.870 -0.022 0.000 1.073 214 L CA 2.651 57.496 54.840 0.008 0.000 0.748 214 L CB -0.903 41.168 42.059 0.020 0.000 0.891 214 L HN 0.368 nan 8.230 nan 0.000 0.431 215 S N -1.746 113.938 115.700 -0.027 0.000 2.356 215 S HA -0.205 4.261 4.470 -0.006 0.000 0.223 215 S C 1.897 176.462 174.600 -0.059 0.000 1.032 215 S CA 1.947 60.119 58.200 -0.046 0.000 1.005 215 S CB -0.463 62.712 63.200 -0.041 0.000 0.867 215 S HN 0.681 nan 8.310 nan 0.000 0.449 216 T N 2.341 116.862 114.554 -0.055 0.000 2.777 216 T HA 0.039 4.386 4.350 -0.006 0.000 0.266 216 T C 1.747 176.412 174.700 -0.058 0.000 1.040 216 T CA 1.450 63.507 62.100 -0.072 0.000 1.141 216 T CB -0.387 68.442 68.868 -0.065 0.000 0.868 216 T HN 0.388 nan 8.240 nan 0.000 0.444 217 I N 0.821 121.369 120.570 -0.037 0.000 2.127 217 I HA -0.178 3.988 4.170 -0.006 0.000 0.241 217 I C 2.318 178.411 176.117 -0.040 0.000 1.075 217 I CA 1.352 62.635 61.300 -0.028 0.000 1.334 217 I CB -0.432 37.560 38.000 -0.014 0.000 1.040 217 I HN 0.191 nan 8.210 nan 0.000 0.405 218 L N -0.020 121.170 121.223 -0.055 0.000 2.012 218 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 218 L C 2.706 179.529 176.870 -0.080 0.000 1.073 218 L CA 1.355 56.151 54.840 -0.074 0.000 0.748 218 L CB -0.725 41.279 42.059 -0.091 0.000 0.891 218 L HN 0.261 nan 8.230 nan 0.000 0.431 219 E N -0.116 120.031 120.200 -0.088 0.000 2.051 219 E HA -0.209 4.138 4.350 -0.006 0.000 0.192 219 E C 2.280 178.822 176.600 -0.097 0.000 0.991 219 E CA 1.090 57.424 56.400 -0.109 0.000 0.799 219 E CB -0.166 29.459 29.700 -0.125 0.000 0.748 219 E HN 0.487 nan 8.360 nan 0.000 0.449 220 Q N -0.043 119.721 119.800 -0.062 0.000 2.172 220 Q HA -0.039 4.298 4.340 -0.006 0.000 0.200 220 Q C 2.166 178.249 176.000 0.137 0.000 0.964 220 Q CA 0.976 56.788 55.803 0.014 0.000 0.855 220 Q CB -0.443 28.323 28.738 0.046 0.000 0.918 220 Q HN 0.253 nan 8.270 nan 0.000 0.444 221 T N 1.375 115.975 114.554 0.078 0.000 2.746 221 T HA -0.104 4.243 4.350 -0.006 0.000 0.267 221 T C 1.880 176.626 174.700 0.077 0.000 1.039 221 T CA 1.314 63.468 62.100 0.089 0.000 1.142 221 T CB -0.202 68.658 68.868 -0.013 0.000 0.866 221 T HN 0.402 nan 8.240 nan 0.000 0.444 222 A N 1.998 124.804 122.820 -0.024 0.000 1.948 222 A HA -0.129 4.188 4.320 -0.006 0.000 0.220 222 A C 2.257 179.762 177.584 -0.131 0.000 1.177 222 A CA 1.474 53.453 52.037 -0.096 0.000 0.636 222 A CB -0.583 18.308 19.000 -0.182 0.000 0.815 222 A HN 0.324 nan 8.150 nan 0.000 0.449 223 M N -1.610 117.897 119.600 -0.155 0.000 2.229 223 M HA -0.033 4.443 4.480 -0.006 0.000 0.264 223 M C 1.884 177.972 176.300 -0.353 0.000 1.063 223 M CA 1.046 56.148 55.300 -0.330 0.000 1.114 223 M CB -1.514 30.757 32.600 -0.547 0.000 1.387 223 M HN 0.454 nan 8.290 nan 0.000 0.420 224 F N 0.834 120.687 119.950 -0.162 0.000 2.113 224 F HA -0.171 4.353 4.527 -0.005 0.000 0.297 224 F C 2.597 178.358 175.800 -0.066 0.000 1.103 224 F CA 1.638 59.586 58.000 -0.088 0.000 1.248 224 F CB -0.614 38.360 39.000 -0.044 0.000 0.999 224 F HN 0.272 nan 8.300 nan 0.000 0.475 225 E N 0.059 120.320 120.200 0.102 0.000 2.150 225 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 225 E C 2.053 178.658 176.600 0.008 0.000 0.985 225 E CA 0.947 57.378 56.400 0.053 0.000 0.814 225 E CB -0.131 29.590 29.700 0.035 0.000 0.752 225 E HN 0.373 nan 8.360 nan 0.000 0.466 226 M N -1.068 118.499 119.600 -0.055 0.000 2.557 226 M HA 0.047 4.524 4.480 -0.006 0.000 0.259 226 M C 1.449 177.712 176.300 -0.062 0.000 1.086 226 M CA 1.062 56.320 55.300 -0.069 0.000 1.096 226 M CB 0.537 33.041 32.600 -0.159 0.000 1.424 226 M HN 0.368 nan 8.290 nan 0.000 0.488 227 G N -0.067 108.689 108.800 -0.073 0.000 2.176 227 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.253 227 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.253 227 G C 0.504 175.332 174.900 -0.120 0.000 0.979 227 G CA 0.491 45.556 45.100 -0.060 0.000 0.641 227 G HN 0.387 nan 8.290 nan 0.000 0.530 228 D N 0.499 120.759 120.400 -0.234 0.000 2.183 228 D HA 0.251 4.887 4.640 -0.006 0.000 0.203 228 D C 2.232 178.331 176.300 -0.336 0.000 0.969 228 D CA 1.344 55.163 54.000 -0.301 0.000 0.842 228 D CB -0.253 40.331 40.800 -0.360 0.000 0.957 228 D HN 0.775 nan 8.370 nan 0.000 0.484 229 A N 0.750 123.218 122.820 -0.587 0.000 3.019 229 A HA 0.385 4.701 4.320 -0.006 0.000 0.262 229 A C -0.139 177.261 177.584 -0.307 0.000 1.509 229 A CA -0.169 51.488 52.037 -0.633 0.000 1.159 229 A CB -0.168 17.866 19.000 -1.610 0.000 1.042 229 A HN -0.047 nan 8.150 nan 0.000 0.641 230 V N -0.489 119.431 119.914 0.009 0.000 2.656 230 V HA 0.734 4.851 4.120 -0.006 0.000 0.307 230 V C 0.992 177.203 176.094 0.194 0.000 1.051 230 V CA 0.349 62.712 62.300 0.105 0.000 0.893 230 V CB 1.004 32.879 31.823 0.087 0.000 0.999 230 V HN 1.286 nan 8.190 nan 0.000 0.426 231 G N 4.297 113.189 108.800 0.153 0.000 2.536 231 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.280 231 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.280 231 G C 1.147 176.056 174.900 0.015 0.000 1.152 231 G CA 0.360 45.516 45.100 0.093 0.000 0.970 231 G HN 1.703 nan 8.290 nan 0.000 0.549 232 A N -0.761 121.922 122.820 -0.229 0.000 2.076 232 A HA 0.321 4.638 4.320 -0.006 0.000 0.220 232 A C 2.007 179.257 177.584 -0.558 0.000 1.160 232 A CA 2.449 54.190 52.037 -0.494 0.000 0.653 232 A CB -0.475 18.045 19.000 -0.801 0.000 0.801 232 A HN 0.950 nan 8.150 nan 0.000 0.455 233 F N -1.168 118.848 119.950 0.109 0.000 2.721 233 F HA 0.213 4.736 4.527 -0.006 0.000 0.301 233 F C 1.851 177.749 175.800 0.163 0.000 1.096 233 F CA 0.344 58.428 58.000 0.142 0.000 1.308 233 F CB 0.005 39.122 39.000 0.195 0.000 1.086 233 F HN 0.283 nan 8.300 nan 0.000 0.587 234 E N 1.557 121.904 120.200 0.246 0.000 2.051 234 E HA -0.250 4.096 4.350 -0.006 0.000 0.192 234 E C 2.442 179.115 176.600 0.121 0.000 0.991 234 E CA 1.307 57.837 56.400 0.216 0.000 0.799 234 E CB 0.010 29.930 29.700 0.366 0.000 0.748 234 E HN 0.349 nan 8.360 nan 0.000 0.449 235 R N 0.181 120.578 120.500 -0.171 0.000 2.081 235 R HA -0.138 4.199 4.340 -0.006 0.000 0.235 235 R C 2.517 178.726 176.300 -0.151 0.000 1.131 235 R CA 1.571 57.346 56.100 -0.542 0.000 0.960 235 R CB -0.269 29.451 30.300 -0.966 0.000 0.856 235 R HN 0.299 nan 8.270 nan 0.000 0.436 236 M N -0.025 119.555 119.600 -0.035 0.000 2.082 236 M HA -0.249 4.228 4.480 -0.006 0.000 0.258 236 M C 1.704 178.027 176.300 0.040 0.000 1.069 236 M CA 1.821 57.126 55.300 0.008 0.000 1.102 236 M CB -0.276 32.342 32.600 0.031 0.000 1.336 236 M HN 0.349 nan 8.290 nan 0.000 0.404 237 H N 0.009 119.164 119.070 0.141 0.000 2.389 237 H HA -0.067 4.486 4.556 -0.006 0.000 0.299 237 H C 2.190 177.585 175.328 0.111 0.000 1.081 237 H CA 1.693 57.800 56.048 0.099 0.000 1.345 237 H CB -0.307 29.433 29.762 -0.037 0.000 1.393 237 H HN 0.439 nan 8.280 nan 0.000 0.520 238 L N 0.359 121.729 121.223 0.246 0.000 2.056 238 L HA -0.160 4.177 4.340 -0.006 0.000 0.207 238 L C 2.610 179.577 176.870 0.163 0.000 1.078 238 L CA 0.686 55.660 54.840 0.223 0.000 0.749 238 L CB -0.344 41.851 42.059 0.226 0.000 0.901 238 L HN 0.164 nan 8.230 nan 0.000 0.433 239 L N -0.677 120.636 121.223 0.150 0.000 2.141 239 L HA -0.122 4.215 4.340 -0.006 0.000 0.209 239 L C 2.609 179.640 176.870 0.269 0.000 1.094 239 L CA 1.189 56.168 54.840 0.232 0.000 0.763 239 L CB -0.964 41.196 42.059 0.168 0.000 0.908 239 L HN 0.310 nan 8.230 nan 0.000 0.437 240 G N 0.198 109.124 108.800 0.210 0.000 2.404 240 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.215 240 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.215 240 G C 1.543 176.472 174.900 0.049 0.000 1.174 240 G CA 0.716 45.936 45.100 0.200 0.000 0.780 240 G HN 0.227 nan 8.290 nan 0.000 0.537 241 L N 1.584 122.817 121.223 0.016 0.000 2.013 241 L HA 0.039 4.376 4.340 -0.006 0.000 0.212 241 L C 2.993 179.869 176.870 0.010 0.000 1.073 241 L CA 2.429 57.270 54.840 0.002 0.000 0.753 241 L CB -0.915 41.170 42.059 0.043 0.000 0.890 241 L HN 0.243 nan 8.230 nan 0.000 0.432 242 A N -1.486 121.351 122.820 0.028 0.000 1.858 242 A HA -0.224 4.093 4.320 -0.006 0.000 0.216 242 A C 2.162 179.655 177.584 -0.153 0.000 1.190 242 A CA 2.041 54.032 52.037 -0.076 0.000 0.617 242 A CB -1.157 17.782 19.000 -0.102 0.000 0.827 242 A HN 0.574 nan 8.150 nan 0.000 0.443 243 Y N -0.977 119.328 120.300 0.008 0.000 2.365 243 Y HA -0.038 4.509 4.550 -0.005 0.000 0.293 243 Y C 2.671 178.546 175.900 -0.041 0.000 1.119 243 Y CA 1.539 59.622 58.100 -0.028 0.000 1.203 243 Y CB 0.007 38.446 38.460 -0.035 0.000 1.026 243 Y HN 0.448 nan 8.280 nan 0.000 0.549 244 Q N -0.808 119.059 119.800 0.111 0.000 2.250 244 Q HA 0.007 4.344 4.340 -0.006 0.000 0.200 244 Q C 1.974 177.973 176.000 -0.002 0.000 0.941 244 Q CA 1.181 57.008 55.803 0.040 0.000 0.872 244 Q CB -0.012 28.756 28.738 0.049 0.000 0.965 244 Q HN 0.474 nan 8.270 nan 0.000 0.480 245 G N -0.679 108.113 108.800 -0.014 0.000 2.848 245 G HA2 0.081 4.037 3.960 -0.006 0.000 0.213 245 G HA3 0.081 4.037 3.960 -0.006 0.000 0.213 245 G C 0.985 175.875 174.900 -0.017 0.000 1.101 245 G CA -0.161 44.925 45.100 -0.023 0.000 0.778 245 G HN 0.160 nan 8.290 nan 0.000 0.536 246 M N 0.770 120.352 119.600 -0.030 0.000 2.405 246 M HA 0.287 4.763 4.480 -0.006 0.000 0.292 246 M C 0.623 176.899 176.300 -0.039 0.000 1.111 246 M CA -0.413 54.867 55.300 -0.032 0.000 0.979 246 M CB -0.362 32.211 32.600 -0.045 0.000 1.426 246 M HN 0.218 nan 8.290 nan 0.000 0.509 247 N N 2.207 120.884 118.700 -0.037 0.000 2.725 247 N HA -0.154 4.583 4.740 -0.006 0.000 0.251 247 N C -0.391 175.064 175.510 -0.091 0.000 1.031 247 N CA 0.755 53.782 53.050 -0.038 0.000 0.720 247 N CB -0.600 37.894 38.487 0.011 0.000 0.930 247 N HN 0.505 nan 8.380 nan 0.000 0.543 248 A N 0.643 123.332 122.820 -0.219 0.000 2.462 248 A HA 0.360 4.677 4.320 -0.006 0.000 0.243 248 A C 1.011 178.442 177.584 -0.255 0.000 1.076 248 A CA 0.607 52.436 52.037 -0.346 0.000 0.773 248 A CB 0.213 18.669 19.000 -0.907 0.000 1.010 248 A HN 0.541 nan 8.150 nan 0.000 0.493 249 D N 0.142 120.508 120.400 -0.057 0.000 3.039 249 D HA -0.208 4.428 4.640 -0.006 0.000 0.222 249 D C 0.509 176.629 176.300 -0.300 0.000 1.179 249 D CA 1.811 55.816 54.000 0.009 0.000 0.880 249 D CB -1.382 39.484 40.800 0.111 0.000 1.115 249 D HN 0.851 nan 8.370 nan 0.000 0.416 250 N N -1.637 116.707 118.700 -0.593 0.000 2.681 250 N HA -0.255 4.482 4.740 -0.006 0.000 0.250 250 N C 0.922 176.287 175.510 -0.242 0.000 1.133 250 N CA 1.020 53.668 53.050 -0.671 0.000 0.732 250 N CB -0.958 36.785 38.487 -1.240 0.000 1.107 250 N HN 0.445 nan 8.380 nan 0.000 0.559 251 L N -0.622 120.518 121.223 -0.139 0.000 2.027 251 L HA 0.037 4.374 4.340 -0.006 0.000 0.206 251 L C 1.972 178.813 176.870 -0.049 0.000 1.074 251 L CA 1.630 56.417 54.840 -0.089 0.000 0.745 251 L CB -0.741 41.252 42.059 -0.110 0.000 0.898 251 L HN 0.118 nan 8.230 nan 0.000 0.433 252 V N -0.333 119.566 119.914 -0.025 0.000 2.252 252 V HA -0.356 3.761 4.120 -0.006 0.000 0.249 252 V C 2.376 178.478 176.094 0.014 0.000 1.056 252 V CA 2.419 64.712 62.300 -0.012 0.000 1.022 252 V CB -0.886 30.936 31.823 -0.001 0.000 0.641 252 V HN 0.529 nan 8.190 nan 0.000 0.445 253 F N 1.091 120.978 119.950 -0.104 0.000 2.091 253 F HA -0.260 4.263 4.527 -0.006 0.000 0.299 253 F C 2.269 178.018 175.800 -0.086 0.000 1.103 253 F CA 2.295 60.238 58.000 -0.094 0.000 1.228 253 F CB -0.224 38.704 39.000 -0.120 0.000 0.984 253 F HN 0.228 nan 8.300 nan 0.000 0.477 254 D N 0.106 120.582 120.400 0.127 0.000 2.149 254 D HA -0.105 4.532 4.640 -0.006 0.000 0.201 254 D C 2.411 178.701 176.300 -0.017 0.000 0.972 254 D CA 1.087 55.122 54.000 0.058 0.000 0.835 254 D CB -0.380 40.438 40.800 0.030 0.000 0.966 254 D HN 0.317 nan 8.370 nan 0.000 0.476 255 L N 0.223 121.428 121.223 -0.030 0.000 2.046 255 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 255 L C 2.481 179.314 176.870 -0.061 0.000 1.077 255 L CA 0.588 55.408 54.840 -0.033 0.000 0.747 255 L CB -0.327 41.716 42.059 -0.025 0.000 0.896 255 L HN -0.058 nan 8.230 nan 0.000 0.432 256 V N -0.062 119.786 119.914 -0.110 0.000 2.358 256 V HA -0.303 3.814 4.120 -0.006 0.000 0.246 256 V C 2.559 178.551 176.094 -0.169 0.000 1.047 256 V CA 1.836 64.046 62.300 -0.150 0.000 1.035 256 V CB -0.538 31.154 31.823 -0.219 0.000 0.658 256 V HN 0.424 nan 8.190 nan 0.000 0.452 257 K N 0.413 120.682 120.400 -0.219 0.000 2.032 257 K HA -0.218 4.099 4.320 -0.006 0.000 0.209 257 K C 2.143 178.696 176.600 -0.079 0.000 1.048 257 K CA 1.794 57.980 56.287 -0.168 0.000 0.927 257 K CB -0.373 32.056 32.500 -0.118 0.000 0.712 257 K HN 0.437 nan 8.250 nan 0.000 0.441 258 A N 0.827 123.617 122.820 -0.050 0.000 2.015 258 A HA -0.089 4.227 4.320 -0.006 0.000 0.219 258 A C 1.426 178.997 177.584 -0.022 0.000 1.163 258 A CA 1.403 53.426 52.037 -0.023 0.000 0.646 258 A CB -0.174 18.821 19.000 -0.008 0.000 0.806 258 A HN 0.409 nan 8.150 nan 0.000 0.448 259 N N -1.154 117.527 118.700 -0.033 0.000 2.171 259 N HA 0.044 4.780 4.740 -0.006 0.000 0.212 259 N C 1.543 177.036 175.510 -0.028 0.000 1.184 259 N CA 0.720 53.757 53.050 -0.020 0.000 0.888 259 N CB 0.493 38.975 38.487 -0.008 0.000 1.038 259 N HN 0.420 nan 8.380 nan 0.000 0.517 260 G N 1.714 110.486 108.800 -0.047 0.000 2.402 260 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.216 260 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.216 260 G C 1.775 176.655 174.900 -0.034 0.000 1.162 260 G CA 0.677 45.746 45.100 -0.052 0.000 0.777 260 G HN 0.092 nan 8.290 nan 0.000 0.539 261 K N 0.453 120.836 120.400 -0.027 0.000 2.062 261 K HA 0.033 4.349 4.320 -0.006 0.000 0.205 261 K C 1.687 178.280 176.600 -0.011 0.000 1.051 261 K CA 1.088 57.364 56.287 -0.018 0.000 0.941 261 K CB 0.006 32.498 32.500 -0.014 0.000 0.719 261 K HN 0.450 nan 8.250 nan 0.000 0.440 262 E N -0.817 119.378 120.200 -0.009 0.000 2.702 262 E HA 0.146 4.492 4.350 -0.006 0.000 0.225 262 E C 0.476 177.075 176.600 -0.001 0.000 0.942 262 E CA -0.227 56.171 56.400 -0.004 0.000 1.210 262 E CB 1.136 30.834 29.700 -0.002 0.000 1.143 262 E HN 0.127 nan 8.360 nan 0.000 0.544 263 G N 1.157 109.956 108.800 -0.002 0.000 2.547 263 G HA2 0.462 4.418 3.960 -0.006 0.000 0.291 263 G HA3 0.462 4.418 3.960 -0.006 0.000 0.291 263 G C 0.141 175.048 174.900 0.011 0.000 1.211 263 G CA 0.067 45.170 45.100 0.005 0.000 0.950 263 G HN 0.053 nan 8.290 nan 0.000 0.504 264 T N -3.946 110.621 114.554 0.021 0.000 2.831 264 T HA 0.395 4.741 4.350 -0.006 0.000 0.287 264 T C 1.167 175.899 174.700 0.053 0.000 1.070 264 T CA -0.148 61.970 62.100 0.030 0.000 1.010 264 T CB 1.207 70.090 68.868 0.026 0.000 1.264 264 T HN 0.225 nan 8.240 nan 0.000 0.532 265 V N 1.121 121.079 119.914 0.073 0.000 2.343 265 V HA -0.003 4.113 4.120 -0.006 0.000 0.247 265 V C 2.944 179.110 176.094 0.120 0.000 1.051 265 V CA 2.559 64.934 62.300 0.125 0.000 1.036 265 V CB -1.528 30.387 31.823 0.154 0.000 0.654 265 V HN 1.098 nan 8.190 nan 0.000 0.451 266 G N 0.264 109.109 108.800 0.074 0.000 2.440 266 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.218 266 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.218 266 G C 1.877 176.803 174.900 0.042 0.000 1.154 266 G CA 1.542 46.670 45.100 0.048 0.000 0.767 266 G HN 0.659 nan 8.290 nan 0.000 0.552 267 S N -0.008 115.718 115.700 0.043 0.000 2.387 267 S HA -0.025 4.442 4.470 -0.006 0.000 0.226 267 S C 2.288 176.916 174.600 0.045 0.000 1.026 267 S CA 1.217 59.438 58.200 0.035 0.000 0.972 267 S CB -0.316 62.900 63.200 0.025 0.000 0.814 267 S HN 0.101 nan 8.310 nan 0.000 0.477 268 V N 2.383 122.337 119.914 0.068 0.000 2.343 268 V HA -0.145 3.971 4.120 -0.006 0.000 0.247 268 V C 2.480 178.646 176.094 0.121 0.000 1.051 268 V CA 1.916 64.272 62.300 0.094 0.000 1.036 268 V CB -0.812 31.084 31.823 0.122 0.000 0.654 268 V HN 0.493 nan 8.190 nan 0.000 0.451 269 I N 0.487 121.121 120.570 0.107 0.000 2.127 269 I HA -0.302 3.864 4.170 -0.006 0.000 0.241 269 I C 2.710 178.839 176.117 0.020 0.000 1.075 269 I CA 1.745 63.055 61.300 0.017 0.000 1.334 269 I CB -0.668 37.271 38.000 -0.102 0.000 1.040 269 I HN 0.307 nan 8.210 nan 0.000 0.405 270 A N 0.377 123.209 122.820 0.019 0.000 1.908 270 A HA -0.267 4.050 4.320 -0.006 0.000 0.218 270 A C 1.948 179.545 177.584 0.021 0.000 1.181 270 A CA 2.285 54.329 52.037 0.011 0.000 0.627 270 A CB -0.660 18.348 19.000 0.014 0.000 0.818 270 A HN 0.372 nan 8.150 nan 0.000 0.445 271 D N -0.411 120.010 120.400 0.035 0.000 2.144 271 D HA -0.116 4.520 4.640 -0.006 0.000 0.200 271 D C 1.870 178.203 176.300 0.055 0.000 0.978 271 D CA 0.716 54.739 54.000 0.039 0.000 0.833 271 D CB -0.290 40.530 40.800 0.035 0.000 0.961 271 D HN 0.300 nan 8.370 nan 0.000 0.470 272 L N 0.779 122.048 121.223 0.075 0.000 2.056 272 L HA -0.107 4.229 4.340 -0.006 0.000 0.207 272 L C 2.107 179.061 176.870 0.140 0.000 1.078 272 L CA 1.156 56.062 54.840 0.110 0.000 0.749 272 L CB -0.614 41.526 42.059 0.134 0.000 0.901 272 L HN -0.072 nan 8.230 nan 0.000 0.433 273 V N 0.546 120.515 119.914 0.092 0.000 2.343 273 V HA -0.279 3.838 4.120 -0.006 0.000 0.247 273 V C 2.554 178.636 176.094 -0.021 0.000 1.051 273 V CA 1.840 64.156 62.300 0.027 0.000 1.036 273 V CB -0.486 31.280 31.823 -0.095 0.000 0.654 273 V HN 0.469 nan 8.190 nan 0.000 0.451 274 E N -0.102 120.098 120.200 -0.000 0.000 2.058 274 E HA -0.297 4.050 4.350 -0.006 0.000 0.194 274 E C 2.408 179.038 176.600 0.050 0.000 0.997 274 E CA 1.506 57.913 56.400 0.012 0.000 0.801 274 E CB -0.231 29.482 29.700 0.021 0.000 0.746 274 E HN 0.320 nan 8.360 nan 0.000 0.450 275 R N 1.210 121.763 120.500 0.089 0.000 2.081 275 R HA -0.098 4.238 4.340 -0.006 0.000 0.235 275 R C 1.973 178.399 176.300 0.211 0.000 1.131 275 R CA 1.698 57.883 56.100 0.141 0.000 0.960 275 R CB -0.711 29.670 30.300 0.136 0.000 0.856 275 R HN 0.155 nan 8.270 nan 0.000 0.436 276 A N 0.214 123.168 122.820 0.223 0.000 1.933 276 A HA -0.077 4.240 4.320 -0.006 0.000 0.218 276 A C 2.285 179.870 177.584 0.001 0.000 1.175 276 A CA 1.370 53.481 52.037 0.124 0.000 0.628 276 A CB -0.573 18.553 19.000 0.209 0.000 0.814 276 A HN 0.366 nan 8.150 nan 0.000 0.444 277 L N -0.611 120.610 121.223 -0.003 0.000 2.027 277 L HA -0.202 4.134 4.340 -0.006 0.000 0.206 277 L C 2.704 179.585 176.870 0.018 0.000 1.074 277 L CA 1.934 56.769 54.840 -0.009 0.000 0.745 277 L CB -0.326 41.730 42.059 -0.006 0.000 0.898 277 L HN 0.661 nan 8.230 nan 0.000 0.433 278 E N -0.133 120.091 120.200 0.040 0.000 2.118 278 E HA -0.270 4.077 4.350 -0.006 0.000 0.195 278 E C 1.021 177.652 176.600 0.052 0.000 0.992 278 E CA 1.712 58.141 56.400 0.049 0.000 0.804 278 E CB 0.030 29.768 29.700 0.063 0.000 0.741 278 E HN 0.449 nan 8.360 nan 0.000 0.458 279 D N -0.980 119.458 120.400 0.064 0.000 2.340 279 D HA 0.094 4.731 4.640 -0.006 0.000 0.220 279 D C 0.999 177.297 176.300 -0.004 0.000 1.039 279 D CA 0.932 54.968 54.000 0.059 0.000 0.866 279 D CB 0.562 41.443 40.800 0.134 0.000 0.913 279 D HN 0.429 nan 8.370 nan 0.000 0.523 280 G N 0.154 108.941 108.800 -0.023 0.000 2.159 280 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.256 280 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.256 280 G C 1.259 176.110 174.900 -0.080 0.000 0.977 280 G CA 0.466 45.544 45.100 -0.036 0.000 0.652 280 G HN 0.318 nan 8.290 nan 0.000 0.531 281 V N 0.784 120.608 119.914 -0.149 0.000 2.453 281 V HA 0.188 4.305 4.120 -0.006 0.000 0.247 281 V C 1.667 177.684 176.094 -0.129 0.000 1.048 281 V CA 2.062 64.240 62.300 -0.205 0.000 1.049 281 V CB -0.404 31.136 31.823 -0.472 0.000 0.672 281 V HN 0.796 nan 8.190 nan 0.000 0.457 282 I N -1.164 119.332 120.570 -0.123 0.000 3.002 282 I HA 0.733 4.899 4.170 -0.006 0.000 0.310 282 I C -0.855 175.243 176.117 -0.031 0.000 1.087 282 I CA -1.021 60.197 61.300 -0.135 0.000 1.017 282 I CB 2.431 40.253 38.000 -0.296 0.000 1.226 282 I HN 0.152 nan 8.210 nan 0.000 0.443 283 K N 1.945 122.363 120.400 0.030 0.000 2.575 283 K HA 0.545 4.862 4.320 -0.006 0.000 0.279 283 K C -1.726 174.880 176.600 0.010 0.000 0.969 283 K CA -0.964 55.357 56.287 0.056 0.000 0.868 283 K CB 2.025 34.519 32.500 -0.011 0.000 1.457 283 K HN 0.423 nan 8.250 nan 0.000 0.426 284 V N 2.144 121.987 119.914 -0.118 0.000 2.529 284 V HA -0.033 4.083 4.120 -0.006 0.000 0.292 284 V C 1.372 177.336 176.094 -0.217 0.000 1.028 284 V CA 0.396 62.481 62.300 -0.359 0.000 1.074 284 V CB 0.749 32.354 31.823 -0.363 0.000 0.958 284 V HN 1.023 nan 8.190 nan 0.000 0.481 285 E N 4.066 124.132 120.200 -0.222 0.000 2.201 285 E HA 0.130 4.477 4.350 -0.006 0.000 0.193 285 E C 0.745 177.274 176.600 -0.119 0.000 0.957 285 E CA 0.328 56.647 56.400 -0.136 0.000 0.858 285 E CB 0.482 30.115 29.700 -0.111 0.000 0.816 285 E HN 0.661 nan 8.360 nan 0.000 0.475 286 K N 0.171 120.485 120.400 -0.144 0.000 2.578 286 K HA 0.184 4.501 4.320 -0.006 0.000 0.269 286 K C -1.792 174.743 176.600 -0.109 0.000 0.941 286 K CA -0.548 55.681 56.287 -0.096 0.000 0.847 286 K CB 1.842 34.307 32.500 -0.058 0.000 1.397 286 K HN -0.101 nan 8.250 nan 0.000 0.422 287 E N 3.797 123.955 120.200 -0.070 0.000 2.158 287 E HA 0.324 4.671 4.350 -0.006 0.000 0.271 287 E C -0.443 176.159 176.600 0.002 0.000 0.911 287 E CA -0.592 55.777 56.400 -0.052 0.000 0.767 287 E CB 1.802 31.467 29.700 -0.058 0.000 1.120 287 E HN 0.357 nan 8.360 nan 0.000 0.405 288 L N 0.815 122.074 121.223 0.060 0.000 2.687 288 L HA 0.365 4.702 4.340 -0.006 0.000 0.252 288 L C 0.521 177.433 176.870 0.071 0.000 1.115 288 L CA -0.808 54.076 54.840 0.074 0.000 0.893 288 L CB 0.834 42.960 42.059 0.113 0.000 1.670 288 L HN 0.406 nan 8.230 nan 0.000 0.531 289 T N 0.740 115.328 114.554 0.056 0.000 2.751 289 T HA 0.026 4.373 4.350 -0.006 0.000 0.290 289 T C -0.448 174.300 174.700 0.080 0.000 0.919 289 T CA -0.047 62.081 62.100 0.047 0.000 1.136 289 T CB -0.280 68.601 68.868 0.022 0.000 0.875 289 T HN 0.549 nan 8.240 nan 0.000 0.532 290 D N 1.713 122.154 120.400 0.068 0.000 2.701 290 D HA -0.211 4.426 4.640 -0.006 0.000 0.235 290 D C -0.565 175.826 176.300 0.152 0.000 1.155 290 D CA 1.162 55.209 54.000 0.077 0.000 0.649 290 D CB -1.237 39.602 40.800 0.064 0.000 1.050 290 D HN 0.752 nan 8.370 nan 0.000 0.425 291 Y N -0.460 119.832 120.300 -0.014 0.000 2.390 291 Y HA 0.305 4.852 4.550 -0.005 0.000 0.324 291 Y C -0.938 174.932 175.900 -0.051 0.000 1.151 291 Y CA -0.940 57.155 58.100 -0.008 0.000 1.053 291 Y CB 1.205 39.670 38.460 0.007 0.000 1.277 291 Y HN -0.267 nan 8.280 nan 0.000 0.432 292 K N 5.325 125.426 120.400 -0.498 0.000 2.211 292 K HA 0.558 4.874 4.320 -0.006 0.000 0.275 292 K C -1.126 175.105 176.600 -0.616 0.000 1.024 292 K CA -0.870 55.118 56.287 -0.499 0.000 0.887 292 K CB 1.731 33.888 32.500 -0.571 0.000 1.084 292 K HN 0.389 nan 8.250 nan 0.000 0.463 293 V N 4.804 124.513 119.914 -0.341 0.000 2.408 293 V HA 0.132 4.248 4.120 -0.006 0.000 0.267 293 V C -0.447 175.434 176.094 -0.355 0.000 1.047 293 V CA -0.617 61.568 62.300 -0.192 0.000 0.937 293 V CB -0.463 31.348 31.823 -0.020 0.000 0.999 293 V HN 0.538 nan 8.190 nan 0.000 0.472 294 Y N 2.825 123.017 120.300 -0.181 0.000 2.301 294 Y HA 0.672 5.219 4.550 -0.005 0.000 0.325 294 Y C 0.945 176.708 175.900 -0.229 0.000 1.203 294 Y CA 0.266 58.230 58.100 -0.226 0.000 1.255 294 Y CB 1.548 39.818 38.460 -0.316 0.000 1.232 294 Y HN 0.729 nan 8.280 nan 0.000 0.501 295 G N -0.137 108.619 108.800 -0.074 0.000 2.658 295 G HA2 0.569 4.525 3.960 -0.006 0.000 0.292 295 G HA3 0.569 4.525 3.960 -0.006 0.000 0.292 295 G C -1.440 173.380 174.900 -0.135 0.000 1.320 295 G CA -0.777 44.256 45.100 -0.111 0.000 0.933 295 G HN 0.537 nan 8.290 nan 0.000 0.476 296 T N -1.248 113.235 114.554 -0.117 0.000 2.923 296 T HA 0.393 4.739 4.350 -0.006 0.000 0.311 296 T C -0.592 174.081 174.700 -0.044 0.000 1.183 296 T CA -0.577 61.466 62.100 -0.095 0.000 1.020 296 T CB 1.840 70.636 68.868 -0.119 0.000 1.165 296 T HN 0.354 nan 8.240 nan 0.000 0.482 297 D N 1.765 122.146 120.400 -0.031 0.000 2.339 297 D HA 0.093 4.730 4.640 -0.006 0.000 0.217 297 D C -0.231 176.070 176.300 0.002 0.000 1.050 297 D CA 0.229 54.221 54.000 -0.014 0.000 0.856 297 D CB 0.580 41.371 40.800 -0.014 0.000 0.922 297 D HN 0.461 nan 8.370 nan 0.000 0.518 298 D N 0.736 121.142 120.400 0.010 0.000 2.429 298 D HA 0.130 4.766 4.640 -0.006 0.000 0.255 298 D C 1.189 177.532 176.300 0.073 0.000 1.257 298 D CA -0.320 53.696 54.000 0.026 0.000 0.890 298 D CB 0.519 41.321 40.800 0.002 0.000 1.267 298 D HN -0.091 nan 8.370 nan 0.000 0.521 299 L N 1.482 122.771 121.223 0.110 0.000 2.079 299 L HA -0.122 4.215 4.340 -0.006 0.000 0.210 299 L C 2.467 179.431 176.870 0.158 0.000 1.081 299 L CA 1.560 56.526 54.840 0.209 0.000 0.752 299 L CB -0.190 42.041 42.059 0.288 0.000 0.896 299 L HN 0.378 nan 8.230 nan 0.000 0.433 300 A N -0.711 122.162 122.820 0.087 0.000 1.933 300 A HA -0.256 4.061 4.320 -0.006 0.000 0.218 300 A C 2.217 179.785 177.584 -0.027 0.000 1.175 300 A CA 1.939 53.985 52.037 0.016 0.000 0.628 300 A CB -0.413 18.586 19.000 -0.002 0.000 0.814 300 A HN 0.358 nan 8.150 nan 0.000 0.444 301 M N -1.046 118.547 119.600 -0.012 0.000 2.200 301 M HA -0.020 4.457 4.480 -0.006 0.000 0.265 301 M C 1.880 178.138 176.300 -0.070 0.000 1.066 301 M CA 1.192 56.456 55.300 -0.061 0.000 1.127 301 M CB -0.567 31.978 32.600 -0.092 0.000 1.379 301 M HN 0.702 nan 8.290 nan 0.000 0.420 302 W N 0.660 121.855 121.300 -0.176 0.000 2.335 302 W HA -0.319 4.338 4.660 -0.004 0.000 0.311 302 W C 1.721 178.169 176.519 -0.118 0.000 1.213 302 W CA 1.931 59.178 57.345 -0.163 0.000 1.274 302 W CB -0.780 28.605 29.460 -0.125 0.000 1.148 302 W HN 0.410 nan 8.180 nan 0.000 0.498 303 N N 0.969 119.424 118.700 -0.408 0.000 2.104 303 N HA -0.177 4.560 4.740 -0.006 0.000 0.190 303 N C 1.990 177.236 175.510 -0.440 0.000 1.024 303 N CA 2.790 55.475 53.050 -0.607 0.000 0.853 303 N CB -0.710 37.451 38.487 -0.543 0.000 1.008 303 N HN 0.144 nan 8.380 nan 0.000 0.424 304 A N -0.826 121.862 122.820 -0.221 0.000 1.898 304 A HA -0.092 4.224 4.320 -0.006 0.000 0.216 304 A C 1.904 179.410 177.584 -0.131 0.000 1.181 304 A CA 1.022 53.005 52.037 -0.090 0.000 0.620 304 A CB -1.018 17.952 19.000 -0.050 0.000 0.819 304 A HN 0.431 nan 8.150 nan 0.000 0.442 305 Y N 0.024 120.080 120.300 -0.407 0.000 2.145 305 Y HA -0.113 4.434 4.550 -0.005 0.000 0.286 305 Y C 2.964 178.652 175.900 -0.353 0.000 1.145 305 Y CA 0.692 58.588 58.100 -0.339 0.000 1.148 305 Y CB -0.833 37.481 38.460 -0.244 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.183 122.347 122.820 -0.482 0.000 1.940 306 A HA -0.146 4.171 4.320 -0.006 0.000 0.219 306 A C 2.453 179.916 177.584 -0.202 0.000 1.176 306 A CA 1.898 53.660 52.037 -0.457 0.000 0.631 306 A CB -1.209 17.235 19.000 -0.927 0.000 0.814 306 A HN 0.402 nan 8.150 nan 0.000 0.446 307 A N -0.295 122.391 122.820 -0.223 0.000 1.969 307 A HA 0.212 4.529 4.320 -0.006 0.000 0.218 307 A C 2.454 179.973 177.584 -0.108 0.000 1.169 307 A CA 1.858 53.824 52.037 -0.118 0.000 0.635 307 A CB -0.853 18.182 19.000 0.059 0.000 0.810 307 A HN 1.008 nan 8.150 nan 0.000 0.445 308 A N -0.407 122.361 122.820 -0.086 0.000 1.898 308 A HA 0.153 4.469 4.320 -0.006 0.000 0.216 308 A C 2.380 179.890 177.584 -0.122 0.000 1.181 308 A CA 1.808 53.802 52.037 -0.072 0.000 0.620 308 A CB -1.292 17.670 19.000 -0.064 0.000 0.819 308 A HN 0.680 nan 8.150 nan 0.000 0.442 309 G N -0.150 108.578 108.800 -0.120 0.000 2.418 309 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.217 309 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.217 309 G C 1.488 176.131 174.900 -0.428 0.000 1.158 309 G CA 1.157 46.209 45.100 -0.079 0.000 0.771 309 G HN 0.491 nan 8.290 nan 0.000 0.545 310 L N 0.167 120.877 121.223 -0.854 0.000 2.012 310 L HA -0.022 4.315 4.340 -0.006 0.000 0.210 310 L C 2.683 179.276 176.870 -0.462 0.000 1.073 310 L CA 2.503 56.685 54.840 -1.097 0.000 0.748 310 L CB -0.400 41.210 42.059 -0.749 0.000 0.891 310 L HN 0.281 nan 8.230 nan 0.000 0.431 311 M N -0.285 119.156 119.600 -0.265 0.000 2.086 311 M HA -0.095 4.382 4.480 -0.006 0.000 0.261 311 M C 2.199 178.425 176.300 -0.122 0.000 1.067 311 M CA 2.164 57.378 55.300 -0.144 0.000 1.116 311 M CB -0.770 31.778 32.600 -0.086 0.000 1.348 311 M HN 0.298 nan 8.290 nan 0.000 0.407 312 A N -0.300 122.445 122.820 -0.125 0.000 1.933 312 A HA 0.064 4.380 4.320 -0.006 0.000 0.218 312 A C 2.370 179.911 177.584 -0.071 0.000 1.175 312 A CA 1.983 53.969 52.037 -0.085 0.000 0.628 312 A CB -1.433 17.527 19.000 -0.066 0.000 0.814 312 A HN 0.661 nan 8.150 nan 0.000 0.444 313 A N -0.980 121.784 122.820 -0.093 0.000 1.933 313 A HA -0.083 4.234 4.320 -0.006 0.000 0.218 313 A C 2.283 179.852 177.584 -0.025 0.000 1.175 313 A CA 2.263 54.283 52.037 -0.028 0.000 0.628 313 A CB -1.190 17.824 19.000 0.023 0.000 0.814 313 A HN 0.430 nan 8.150 nan 0.000 0.444 314 T N 0.030 114.548 114.554 -0.060 0.000 2.708 314 T HA -0.148 4.199 4.350 -0.006 0.000 0.266 314 T C 1.938 176.630 174.700 -0.014 0.000 1.037 314 T CA 1.838 63.924 62.100 -0.023 0.000 1.146 314 T CB -0.307 68.542 68.868 -0.030 0.000 0.865 314 T HN 0.462 nan 8.240 nan 0.000 0.435 315 M N 0.434 120.015 119.600 -0.032 0.000 2.117 315 M HA -0.080 4.396 4.480 -0.006 0.000 0.262 315 M C 2.411 178.695 176.300 -0.028 0.000 1.065 315 M CA 1.219 56.500 55.300 -0.031 0.000 1.114 315 M CB -0.460 32.110 32.600 -0.050 0.000 1.361 315 M HN 0.084 nan 8.290 nan 0.000 0.408 316 V N 0.402 120.300 119.914 -0.026 0.000 2.379 316 V HA -0.220 3.897 4.120 -0.006 0.000 0.245 316 V C 2.065 178.158 176.094 -0.001 0.000 1.044 316 V CA 1.900 64.189 62.300 -0.017 0.000 1.036 316 V CB -0.743 31.073 31.823 -0.011 0.000 0.664 316 V HN 0.482 nan 8.190 nan 0.000 0.453 317 N N 0.030 118.737 118.700 0.011 0.000 2.148 317 N HA -0.136 4.601 4.740 -0.006 0.000 0.186 317 N C 1.862 177.384 175.510 0.019 0.000 1.031 317 N CA 1.421 54.484 53.050 0.022 0.000 0.848 317 N CB -0.140 38.370 38.487 0.039 0.000 1.005 317 N HN 0.312 nan 8.380 nan 0.000 0.427 318 Q N -0.526 119.286 119.800 0.020 0.000 2.245 318 Q HA 0.229 4.565 4.340 -0.006 0.000 0.201 318 Q C 1.880 177.888 176.000 0.014 0.000 0.955 318 Q CA 1.146 56.962 55.803 0.022 0.000 0.870 318 Q CB -0.724 28.032 28.738 0.030 0.000 0.945 318 Q HN 0.464 nan 8.270 nan 0.000 0.461 319 G N 0.055 108.858 108.800 0.004 0.000 2.408 319 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.217 319 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.217 319 G C 1.426 176.325 174.900 -0.002 0.000 1.150 319 G CA 0.805 45.903 45.100 -0.003 0.000 0.776 319 G HN 0.444 nan 8.290 nan 0.000 0.542 320 A N 1.075 123.895 122.820 -0.001 0.000 1.898 320 A HA 0.383 4.700 4.320 -0.006 0.000 0.216 320 A C 2.720 180.306 177.584 0.004 0.000 1.181 320 A CA 1.958 53.995 52.037 -0.000 0.000 0.620 320 A CB -0.601 18.399 19.000 0.001 0.000 0.819 320 A HN 0.710 nan 8.150 nan 0.000 0.442 321 A N -1.605 121.221 122.820 0.009 0.000 2.119 321 A HA 0.081 4.398 4.320 -0.006 0.000 0.217 321 A C 1.152 178.743 177.584 0.012 0.000 1.153 321 A CA 0.671 52.715 52.037 0.012 0.000 0.692 321 A CB -0.231 18.780 19.000 0.018 0.000 0.799 321 A HN 0.357 nan 8.150 nan 0.000 0.458 322 R N -1.902 118.605 120.500 0.011 0.000 3.405 322 R HA -0.211 4.125 4.340 -0.006 0.000 0.258 322 R C -0.126 176.185 176.300 0.018 0.000 1.030 322 R CA 0.953 57.061 56.100 0.013 0.000 0.691 322 R CB -2.790 27.516 30.300 0.009 0.000 1.093 322 R HN 1.225 nan 8.270 nan 0.000 0.448 323 A N -1.285 121.548 122.820 0.022 0.000 2.466 323 A HA 0.713 5.030 4.320 -0.006 0.000 0.284 323 A C 0.709 178.314 177.584 0.035 0.000 1.049 323 A CA 0.096 52.150 52.037 0.027 0.000 0.760 323 A CB 1.483 20.497 19.000 0.025 0.000 1.274 323 A HN 0.221 nan 8.150 nan 0.000 0.412 324 A N 1.798 124.644 122.820 0.043 0.000 2.066 324 A HA -0.071 4.246 4.320 -0.006 0.000 0.218 324 A C 1.903 179.522 177.584 0.059 0.000 1.157 324 A CA 1.561 53.632 52.037 0.057 0.000 0.670 324 A CB -0.452 18.592 19.000 0.073 0.000 0.804 324 A HN 1.029 nan 8.150 nan 0.000 0.453 325 Q N -0.691 119.133 119.800 0.041 0.000 2.181 325 Q HA -0.117 4.219 4.340 -0.006 0.000 0.205 325 Q C 1.666 177.685 176.000 0.032 0.000 0.980 325 Q CA 1.636 57.449 55.803 0.016 0.000 0.862 325 Q CB -0.850 27.891 28.738 0.005 0.000 0.905 325 Q HN 0.409 nan 8.270 nan 0.000 0.429 326 G N 0.991 109.822 108.800 0.052 0.000 2.848 326 G HA2 -0.060 3.896 3.960 -0.006 0.000 0.208 326 G HA3 -0.060 3.896 3.960 -0.006 0.000 0.208 326 G C 1.296 176.218 174.900 0.037 0.000 1.152 326 G CA 0.331 45.461 45.100 0.051 0.000 0.789 326 G HN 0.258 nan 8.290 nan 0.000 0.531 327 V N 1.943 121.883 119.914 0.043 0.000 2.380 327 V HA -0.258 3.858 4.120 -0.006 0.000 0.251 327 V C 3.132 179.263 176.094 0.062 0.000 1.063 327 V CA 3.082 65.431 62.300 0.082 0.000 1.055 327 V CB -0.397 31.516 31.823 0.149 0.000 0.657 327 V HN 0.573 nan 8.190 nan 0.000 0.455 328 S N -1.391 114.220 115.700 -0.148 0.000 2.382 328 S HA -0.209 4.258 4.470 -0.006 0.000 0.228 328 S C 2.167 176.727 174.600 -0.066 0.000 1.027 328 S CA 1.894 59.917 58.200 -0.295 0.000 0.991 328 S CB -0.701 61.978 63.200 -0.868 0.000 0.823 328 S HN 0.606 nan 8.310 nan 0.000 0.469 329 S N 1.306 117.003 115.700 -0.005 0.000 2.355 329 S HA -0.092 4.375 4.470 -0.006 0.000 0.222 329 S C 1.976 176.681 174.600 0.174 0.000 1.031 329 S CA 1.770 60.043 58.200 0.123 0.000 0.993 329 S CB -1.187 62.089 63.200 0.127 0.000 0.859 329 S HN 0.735 nan 8.310 nan 0.000 0.453 330 T N 3.118 117.748 114.554 0.127 0.000 2.652 330 T HA -0.070 4.277 4.350 -0.006 0.000 0.267 330 T C 1.750 176.521 174.700 0.119 0.000 1.039 330 T CA 1.604 63.785 62.100 0.135 0.000 1.153 330 T CB -0.589 68.330 68.868 0.084 0.000 0.863 330 T HN 0.317 nan 8.240 nan 0.000 0.428 331 L N 0.202 121.473 121.223 0.080 0.000 2.129 331 L HA -0.104 4.233 4.340 -0.006 0.000 0.212 331 L C 2.442 179.330 176.870 0.030 0.000 1.087 331 L CA 1.065 55.945 54.840 0.066 0.000 0.757 331 L CB -0.499 41.627 42.059 0.111 0.000 0.896 331 L HN 0.260 nan 8.230 nan 0.000 0.434 332 L N -1.628 119.557 121.223 -0.064 0.000 2.022 332 L HA -0.201 4.135 4.340 -0.006 0.000 0.204 332 L C 2.355 179.027 176.870 -0.330 0.000 1.076 332 L CA 1.364 56.031 54.840 -0.288 0.000 0.749 332 L CB -0.220 41.492 42.059 -0.579 0.000 0.903 332 L HN 0.109 nan 8.230 nan 0.000 0.439 333 Y N -2.195 118.162 120.300 0.094 0.000 2.457 333 Y HA -0.224 4.322 4.550 -0.006 0.000 0.292 333 Y C 2.199 178.166 175.900 0.113 0.000 1.125 333 Y CA 0.969 59.121 58.100 0.088 0.000 1.254 333 Y CB -0.344 38.151 38.460 0.058 0.000 1.012 333 Y HN 0.240 nan 8.280 nan 0.000 0.555 334 Y N 1.477 121.841 120.300 0.106 0.000 2.081 334 Y HA -0.339 4.208 4.550 -0.005 0.000 0.280 334 Y C 2.070 177.999 175.900 0.049 0.000 1.163 334 Y CA 1.949 60.090 58.100 0.068 0.000 1.135 334 Y CB -0.411 38.067 38.460 0.030 0.000 0.970 334 Y HN 0.080 nan 8.280 nan 0.000 0.498 335 N N 0.195 119.000 118.700 0.176 0.000 2.171 335 N HA -0.175 4.561 4.740 -0.006 0.000 0.184 335 N C 1.526 177.047 175.510 0.019 0.000 1.021 335 N CA 1.639 54.728 53.050 0.065 0.000 0.854 335 N CB -0.576 37.957 38.487 0.076 0.000 0.994 335 N HN 0.576 nan 8.380 nan 0.000 0.426 336 D N 1.020 121.451 120.400 0.051 0.000 2.097 336 D HA -0.069 4.568 4.640 -0.006 0.000 0.195 336 D C 2.184 178.623 176.300 0.231 0.000 0.989 336 D CA 0.797 54.882 54.000 0.141 0.000 0.827 336 D CB -0.032 40.859 40.800 0.151 0.000 0.966 336 D HN 0.099 nan 8.370 nan 0.000 0.456 337 L N 0.224 121.556 121.223 0.181 0.000 2.083 337 L HA -0.078 4.259 4.340 -0.006 0.000 0.209 337 L C 2.615 179.532 176.870 0.078 0.000 1.083 337 L CA 0.694 55.628 54.840 0.156 0.000 0.752 337 L CB -0.350 41.761 42.059 0.087 0.000 0.899 337 L HN 0.240 nan 8.230 nan 0.000 0.433 338 I N -0.369 120.162 120.570 -0.065 0.000 2.439 338 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 338 I C 2.319 178.449 176.117 0.022 0.000 1.139 338 I CA 1.152 62.403 61.300 -0.081 0.000 1.438 338 I CB 0.079 37.921 38.000 -0.263 0.000 1.085 338 I HN 0.301 nan 8.210 nan 0.000 0.427 339 E N 0.208 120.401 120.200 -0.011 0.000 2.077 339 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 339 E C 1.937 178.428 176.600 -0.183 0.000 0.989 339 E CA 1.517 57.841 56.400 -0.126 0.000 0.800 339 E CB -0.162 29.362 29.700 -0.294 0.000 0.746 339 E HN 0.504 nan 8.360 nan 0.000 0.452 340 F N 0.589 120.596 119.950 0.094 0.000 2.615 340 F HA -0.029 4.493 4.527 -0.008 0.000 0.297 340 F C 2.318 178.240 175.800 0.204 0.000 1.124 340 F CA 0.455 58.536 58.000 0.134 0.000 1.451 340 F CB 0.202 39.254 39.000 0.087 0.000 1.103 340 F HN -0.053 nan 8.300 nan 0.000 0.569 341 E N 0.434 120.787 120.200 0.254 0.000 2.204 341 E HA -0.156 4.190 4.350 -0.006 0.000 0.194 341 E C 1.913 178.568 176.600 0.092 0.000 0.989 341 E CA 2.005 58.499 56.400 0.157 0.000 0.824 341 E CB -0.138 29.598 29.700 0.060 0.000 0.756 341 E HN 0.380 nan 8.360 nan 0.000 0.477 342 T N -6.113 108.494 114.554 0.087 0.000 2.980 342 T HA 0.324 4.671 4.350 -0.006 0.000 0.252 342 T C 1.538 176.303 174.700 0.108 0.000 0.962 342 T CA 0.383 62.508 62.100 0.041 0.000 0.932 342 T CB 0.352 69.114 68.868 -0.176 0.000 1.188 342 T HN 0.284 nan 8.240 nan 0.000 0.500 343 G N 1.661 110.518 108.800 0.094 0.000 2.143 343 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.249 343 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.249 343 G C -0.152 174.727 174.900 -0.034 0.000 0.981 343 G CA 0.390 45.523 45.100 0.055 0.000 0.665 343 G HN 0.667 nan 8.290 nan 0.000 0.528 344 L N 1.227 122.404 121.223 -0.077 0.000 2.322 344 L HA 0.570 4.907 4.340 -0.006 0.000 0.269 344 L C -1.658 175.263 176.870 0.084 0.000 1.012 344 L CA -2.554 52.231 54.840 -0.091 0.000 0.815 344 L CB 1.899 43.686 42.059 -0.453 0.000 1.295 344 L HN -0.086 nan 8.230 nan 0.000 0.438 345 P HA 0.082 nan 4.420 nan 0.000 0.271 345 P C -0.607 176.840 177.300 0.245 0.000 1.218 345 P CA -0.326 62.905 63.100 0.218 0.000 0.780 345 P CB 1.042 32.952 31.700 0.350 0.000 0.901 346 S N 1.394 117.144 115.700 0.084 0.000 2.640 346 S HA 0.231 4.697 4.470 -0.006 0.000 0.262 346 S C 0.437 174.921 174.600 -0.193 0.000 1.232 346 S CA -0.803 57.391 58.200 -0.010 0.000 0.988 346 S CB -0.252 62.944 63.200 -0.007 0.000 1.034 346 S HN 0.278 nan 8.310 nan 0.000 0.569 347 V N 1.987 121.761 119.914 -0.233 0.000 2.599 347 V HA 0.129 4.245 4.120 -0.006 0.000 0.300 347 V C 0.709 176.502 176.094 -0.501 0.000 1.034 347 V CA 0.961 62.997 62.300 -0.439 0.000 1.115 347 V CB -0.341 31.289 31.823 -0.323 0.000 0.934 347 V HN 1.074 nan 8.190 nan 0.000 0.485 348 D N 3.771 123.668 120.400 -0.839 0.000 2.870 348 D HA -0.273 4.363 4.640 -0.006 0.000 0.228 348 D C 0.186 176.322 176.300 -0.274 0.000 1.147 348 D CA 0.907 54.526 54.000 -0.636 0.000 0.757 348 D CB -1.284 39.277 40.800 -0.399 0.000 1.091 348 D HN 0.689 nan 8.370 nan 0.000 0.429 349 F N -2.318 117.556 119.950 -0.126 0.000 3.067 349 F HA -0.218 4.306 4.527 -0.005 0.000 0.279 349 F C 1.782 177.562 175.800 -0.034 0.000 0.945 349 F CA 1.257 59.226 58.000 -0.051 0.000 0.948 349 F CB -1.496 37.488 39.000 -0.026 0.000 0.898 349 F HN 0.386 nan 8.300 nan 0.000 0.746 350 G N -1.031 107.802 108.800 0.056 0.000 2.232 350 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.226 350 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.226 350 G C 1.068 175.986 174.900 0.029 0.000 0.996 350 G CA 0.199 45.325 45.100 0.042 0.000 0.626 350 G HN 0.448 nan 8.290 nan 0.000 0.509 351 K N 0.360 120.781 120.400 0.034 0.000 2.217 351 K HA 0.247 4.563 4.320 -0.006 0.000 0.202 351 K C 2.428 179.063 176.600 0.058 0.000 1.051 351 K CA 1.227 57.550 56.287 0.060 0.000 0.952 351 K CB 0.030 32.585 32.500 0.091 0.000 0.736 351 K HN 0.335 nan 8.250 nan 0.000 0.453 352 V N 1.674 121.601 119.914 0.020 0.000 2.358 352 V HA -0.233 3.884 4.120 -0.006 0.000 0.246 352 V C 2.291 178.405 176.094 0.033 0.000 1.047 352 V CA 1.748 64.071 62.300 0.037 0.000 1.035 352 V CB -0.369 31.462 31.823 0.013 0.000 0.658 352 V HN 0.375 nan 8.190 nan 0.000 0.452 353 E N 0.346 120.552 120.200 0.009 0.000 2.058 353 E HA -0.210 4.137 4.350 -0.006 0.000 0.194 353 E C 2.274 178.868 176.600 -0.011 0.000 0.997 353 E CA 1.548 57.939 56.400 -0.015 0.000 0.801 353 E CB -0.474 29.211 29.700 -0.025 0.000 0.746 353 E HN 0.583 nan 8.360 nan 0.000 0.450 354 G N -0.289 108.515 108.800 0.006 0.000 2.421 354 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.216 354 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.216 354 G C 1.623 176.535 174.900 0.020 0.000 1.171 354 G CA 1.339 46.437 45.100 -0.003 0.000 0.775 354 G HN 0.276 nan 8.290 nan 0.000 0.543 355 T N 1.839 116.436 114.554 0.071 0.000 2.665 355 T HA -0.118 4.228 4.350 -0.006 0.000 0.268 355 T C 2.781 177.576 174.700 0.159 0.000 1.035 355 T CA 1.831 64.015 62.100 0.140 0.000 1.151 355 T CB -0.465 68.492 68.868 0.148 0.000 0.862 355 T HN 0.392 nan 8.240 nan 0.000 0.438 356 A N 0.795 123.690 122.820 0.125 0.000 1.933 356 A HA -0.037 4.279 4.320 -0.006 0.000 0.218 356 A C 2.596 180.230 177.584 0.083 0.000 1.175 356 A CA 1.284 53.406 52.037 0.142 0.000 0.628 356 A CB -0.961 18.070 19.000 0.051 0.000 0.814 356 A HN 0.369 nan 8.150 nan 0.000 0.444 357 V N -0.219 119.717 119.914 0.035 0.000 2.287 357 V HA -0.204 3.913 4.120 -0.006 0.000 0.248 357 V C 2.778 178.943 176.094 0.118 0.000 1.053 357 V CA 2.144 64.457 62.300 0.023 0.000 1.027 357 V CB -1.336 30.478 31.823 -0.016 0.000 0.646 357 V HN 0.607 nan 8.190 nan 0.000 0.447 358 G N -1.633 107.274 108.800 0.178 0.000 2.403 358 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.216 358 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.216 358 G C 1.628 176.819 174.900 0.486 0.000 1.154 358 G CA 0.671 45.985 45.100 0.357 0.000 0.784 358 G HN 0.514 nan 8.290 nan 0.000 0.538 359 F N 1.792 121.828 119.950 0.142 0.000 2.134 359 F HA -0.118 4.405 4.527 -0.006 0.000 0.299 359 F C 2.853 178.687 175.800 0.057 0.000 1.097 359 F CA 1.347 59.325 58.000 -0.036 0.000 1.264 359 F CB 0.153 39.020 39.000 -0.221 0.000 1.001 359 F HN 0.162 nan 8.300 nan 0.000 0.479 360 S N 0.939 116.638 115.700 -0.003 0.000 2.353 360 S HA -0.248 4.219 4.470 -0.006 0.000 0.222 360 S C 1.645 176.358 174.600 0.189 0.000 1.035 360 S CA 1.615 59.797 58.200 -0.030 0.000 1.025 360 S CB -0.897 62.278 63.200 -0.042 0.000 0.902 360 S HN 0.562 nan 8.310 nan 0.000 0.440 361 F N 1.643 121.609 119.950 0.027 0.000 2.091 361 F HA -0.091 4.433 4.527 -0.005 0.000 0.299 361 F C 1.430 177.227 175.800 -0.004 0.000 1.103 361 F CA 1.264 59.240 58.000 -0.039 0.000 1.228 361 F CB -0.600 38.296 39.000 -0.173 0.000 0.984 361 F HN 0.175 nan 8.300 nan 0.000 0.477 362 F N 0.081 120.041 119.950 0.017 0.000 2.769 362 F HA 0.077 4.600 4.527 -0.006 0.000 0.304 362 F C 1.693 177.597 175.800 0.173 0.000 1.158 362 F CA 0.469 58.471 58.000 0.003 0.000 1.398 362 F CB -0.311 38.815 39.000 0.209 0.000 1.094 362 F HN 0.107 nan 8.300 nan 0.000 0.553 363 S N -2.713 113.110 115.700 0.206 0.000 2.701 363 S HA 0.151 4.618 4.470 -0.006 0.000 0.242 363 S C 0.075 174.509 174.600 -0.276 0.000 1.025 363 S CA -0.242 57.981 58.200 0.037 0.000 1.016 363 S CB -0.388 62.741 63.200 -0.118 0.000 0.977 363 S HN 0.379 nan 8.310 nan 0.000 0.546 364 H N 1.565 120.619 119.070 -0.026 0.000 2.904 364 H HA 0.491 5.044 4.556 -0.005 0.000 0.242 364 H C 0.163 175.462 175.328 -0.048 0.000 1.193 364 H CA 0.044 56.078 56.048 -0.024 0.000 0.946 364 H CB 0.660 30.416 29.762 -0.010 0.000 2.135 364 H HN 0.467 nan 8.280 nan 0.000 0.652 365 S N -0.381 115.292 115.700 -0.044 0.000 2.720 365 S HA 0.321 4.788 4.470 -0.006 0.000 0.287 365 S C 0.852 175.351 174.600 -0.168 0.000 1.168 365 S CA -0.819 57.311 58.200 -0.117 0.000 0.832 365 S CB 0.804 63.831 63.200 -0.289 0.000 1.166 365 S HN 0.238 nan 8.310 nan 0.000 0.493 366 I N -2.007 118.368 120.570 -0.324 0.000 3.419 366 I HA 0.224 4.391 4.170 -0.006 0.000 0.286 366 I C 1.171 177.100 176.117 -0.314 0.000 1.268 366 I CA 0.406 61.487 61.300 -0.365 0.000 1.414 366 I CB -0.484 37.216 38.000 -0.499 0.000 1.074 366 I HN 0.616 nan 8.210 nan 0.000 0.457 367 Y N 2.423 122.682 120.300 -0.069 0.000 2.517 367 Y HA 0.478 5.024 4.550 -0.005 0.000 0.281 367 Y C 1.521 177.556 175.900 0.224 0.000 1.125 367 Y CA 0.498 58.641 58.100 0.070 0.000 1.283 367 Y CB 0.205 38.697 38.460 0.055 0.000 1.042 367 Y HN 0.381 nan 8.280 nan 0.000 0.547 368 G N -2.019 107.001 108.800 0.366 0.000 2.367 368 G HA2 0.390 4.346 3.960 -0.006 0.000 0.272 368 G HA3 0.390 4.346 3.960 -0.006 0.000 0.272 368 G C 0.111 175.195 174.900 0.307 0.000 1.271 368 G CA -0.217 45.061 45.100 0.297 0.000 0.893 368 G HN 0.581 nan 8.290 nan 0.000 0.485 369 G N -1.018 107.883 108.800 0.168 0.000 2.561 369 G HA2 0.459 4.416 3.960 -0.006 0.000 0.289 369 G HA3 0.459 4.416 3.960 -0.006 0.000 0.289 369 G C 1.494 176.336 174.900 -0.097 0.000 1.169 369 G CA 1.795 46.953 45.100 0.098 0.000 0.980 369 G HN 3.042 nan 8.290 nan 0.000 0.550 370 G N -2.474 106.350 108.800 0.041 0.000 2.339 370 G HA2 0.626 4.583 3.960 -0.006 0.000 0.275 370 G HA3 0.626 4.583 3.960 -0.006 0.000 0.275 370 G C 0.427 175.419 174.900 0.153 0.000 1.323 370 G CA 0.713 45.788 45.100 -0.043 0.000 0.927 370 G HN 2.283 nan 8.290 nan 0.000 0.486 371 G N -0.309 108.557 108.800 0.110 0.000 2.634 371 G HA2 0.505 4.462 3.960 -0.006 0.000 0.255 371 G HA3 0.505 4.462 3.960 -0.006 0.000 0.255 371 G C -0.915 174.204 174.900 0.364 0.000 1.205 371 G CA -0.097 45.117 45.100 0.191 0.000 0.884 371 G HN 0.434 nan 8.290 nan 0.000 0.549 372 P HA -0.085 nan 4.420 nan 0.000 0.216 372 P C 1.982 179.495 177.300 0.355 0.000 1.150 372 P CA 1.674 65.068 63.100 0.490 0.000 0.837 372 P CB 0.092 31.991 31.700 0.331 0.000 0.786 373 G N 0.164 109.081 108.800 0.196 0.000 2.471 373 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.219 373 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.219 373 G C 1.165 176.071 174.900 0.011 0.000 1.125 373 G CA 0.629 45.786 45.100 0.095 0.000 0.775 373 G HN 0.367 nan 8.290 nan 0.000 0.548 374 I N -2.999 117.544 120.570 -0.045 0.000 3.684 374 I HA 0.428 4.595 4.170 -0.006 0.000 0.304 374 I C 0.375 176.298 176.117 -0.323 0.000 1.278 374 I CA -1.422 59.745 61.300 -0.221 0.000 1.272 374 I CB -0.505 37.309 38.000 -0.309 0.000 1.029 374 I HN -0.128 nan 8.210 nan 0.000 0.458 375 F N 2.714 122.577 119.950 -0.144 0.000 2.368 375 F HA 0.500 5.024 4.527 -0.005 0.000 0.308 375 F C 0.631 176.337 175.800 -0.155 0.000 1.198 375 F CA -0.191 57.667 58.000 -0.237 0.000 1.130 375 F CB 0.361 39.103 39.000 -0.429 0.000 1.300 375 F HN 0.314 nan 8.300 nan 0.000 0.537 376 N N -2.224 116.525 118.700 0.081 0.000 3.322 376 N HA 0.295 5.031 4.740 -0.006 0.000 0.233 376 N C -0.040 175.490 175.510 0.032 0.000 1.399 376 N CA -0.459 52.602 53.050 0.017 0.000 0.894 376 N CB 0.636 39.116 38.487 -0.011 0.000 1.440 376 N HN 0.540 nan 8.380 nan 0.000 0.503 377 G N -0.579 108.218 108.800 -0.005 0.000 2.509 377 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.218 377 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.218 377 G C 0.848 175.806 174.900 0.096 0.000 1.124 377 G CA 0.859 45.960 45.100 0.001 0.000 0.776 377 G HN 0.700 nan 8.290 nan 0.000 0.547 378 N N -0.562 118.211 118.700 0.122 0.000 2.412 378 N HA -0.039 4.698 4.740 -0.006 0.000 0.184 378 N C 0.639 176.188 175.510 0.065 0.000 1.101 378 N CA -0.305 52.847 53.050 0.170 0.000 0.881 378 N CB -0.172 38.385 38.487 0.117 0.000 0.969 378 N HN 0.259 nan 8.380 nan 0.000 0.459 379 H N 0.468 119.530 119.070 -0.013 0.000 2.815 379 H HA -0.034 4.518 4.556 -0.006 0.000 0.350 379 H C 1.292 176.595 175.328 -0.042 0.000 1.080 379 H CA 0.142 56.172 56.048 -0.031 0.000 1.433 379 H CB 0.837 30.620 29.762 0.035 0.000 1.432 379 H HN 0.101 nan 8.280 nan 0.000 0.592 380 I N 4.995 125.577 120.570 0.020 0.000 2.454 380 I HA -0.232 3.935 4.170 -0.006 0.000 0.254 380 I C 1.967 178.217 176.117 0.223 0.000 1.156 380 I CA 1.055 62.379 61.300 0.040 0.000 1.433 380 I CB -0.229 37.745 38.000 -0.043 0.000 1.082 380 I HN 0.461 nan 8.210 nan 0.000 0.432 381 V N 0.078 120.225 119.914 0.388 0.000 2.591 381 V HA -0.119 3.998 4.120 -0.006 0.000 0.249 381 V C 1.747 178.020 176.094 0.299 0.000 1.053 381 V CA 1.931 64.432 62.300 0.336 0.000 1.068 381 V CB -1.119 30.873 31.823 0.281 0.000 0.689 381 V HN 0.670 nan 8.190 nan 0.000 0.462 382 T N -1.695 112.948 114.554 0.148 0.000 3.296 382 T HA 0.173 4.520 4.350 -0.006 0.000 0.285 382 T C 1.257 175.933 174.700 -0.041 0.000 1.014 382 T CA -0.299 61.805 62.100 0.005 0.000 0.920 382 T CB -0.102 68.636 68.868 -0.218 0.000 1.143 382 T HN 0.611 nan 8.240 nan 0.000 0.522 383 R N -0.004 120.374 120.500 -0.204 0.000 2.276 383 R HA 0.178 4.515 4.340 -0.006 0.000 0.196 383 R C 1.428 177.600 176.300 -0.213 0.000 0.961 383 R CA 0.108 56.106 56.100 -0.169 0.000 1.024 383 R CB -0.571 29.676 30.300 -0.089 0.000 0.940 383 R HN 0.399 nan 8.270 nan 0.000 0.480 384 H N 0.842 119.971 119.070 0.097 0.000 2.363 384 H HA 0.033 4.586 4.556 -0.005 0.000 0.301 384 H C 0.660 176.041 175.328 0.088 0.000 1.074 384 H CA 1.079 57.182 56.048 0.092 0.000 1.354 384 H CB -0.150 29.659 29.762 0.079 0.000 1.397 384 H HN 0.148 nan 8.280 nan 0.000 0.516 385 S N 1.520 117.330 115.700 0.183 0.000 2.564 385 S HA 0.048 4.514 4.470 -0.006 0.000 0.278 385 S C 0.533 175.225 174.600 0.154 0.000 1.333 385 S CA -0.630 57.671 58.200 0.169 0.000 1.048 385 S CB 0.478 63.774 63.200 0.161 0.000 0.900 385 S HN 0.089 nan 8.310 nan 0.000 0.505 386 K N 3.535 124.078 120.400 0.238 0.000 2.518 386 K HA 0.282 4.598 4.320 -0.006 0.000 0.244 386 K C 1.070 177.749 176.600 0.132 0.000 1.232 386 K CA 0.446 56.853 56.287 0.201 0.000 1.189 386 K CB -0.299 32.371 32.500 0.283 0.000 1.737 386 K HN 1.008 nan 8.250 nan 0.000 0.333 387 G N 0.455 109.238 108.800 -0.028 0.000 2.179 387 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.220 387 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.220 387 G C 0.464 175.172 174.900 -0.320 0.000 0.990 387 G CA -0.450 44.516 45.100 -0.224 0.000 0.646 387 G HN 0.426 nan 8.290 nan 0.000 0.517 388 F N 0.883 120.813 119.950 -0.033 0.000 2.727 388 F HA 0.595 5.119 4.527 -0.004 0.000 0.302 388 F C 2.248 178.008 175.800 -0.066 0.000 1.097 388 F CA 1.018 58.982 58.000 -0.061 0.000 1.330 388 F CB 0.445 39.391 39.000 -0.089 0.000 1.084 388 F HN 0.338 nan 8.300 nan 0.000 0.578 389 A N -0.080 122.784 122.820 0.073 0.000 1.969 389 A HA 0.146 4.463 4.320 -0.006 0.000 0.205 389 A C 2.012 179.566 177.584 -0.050 0.000 1.364 389 A CA 0.248 52.294 52.037 0.014 0.000 0.756 389 A CB -0.402 18.603 19.000 0.010 0.000 0.988 389 A HN 0.086 nan 8.150 nan 0.000 0.490 390 I N 0.800 121.320 120.570 -0.083 0.000 2.264 390 I HA -0.142 4.024 4.170 -0.006 0.000 0.248 390 I C -0.764 175.308 176.117 -0.075 0.000 1.111 390 I CA 1.555 62.790 61.300 -0.109 0.000 1.382 390 I CB -1.934 36.003 38.000 -0.105 0.000 1.060 390 I HN 0.157 nan 8.210 nan 0.000 0.418 391 P HA -0.067 nan 4.420 nan 0.000 0.218 391 P C 1.993 179.274 177.300 -0.031 0.000 1.149 391 P CA 1.201 64.272 63.100 -0.049 0.000 0.817 391 P CB -0.058 31.606 31.700 -0.060 0.000 0.785 392 C N -1.462 117.821 119.300 -0.028 0.000 2.425 392 C HA -0.067 4.390 4.460 -0.006 0.000 0.277 392 C C 2.695 177.694 174.990 0.015 0.000 1.280 392 C CA 0.634 59.645 59.018 -0.012 0.000 1.744 392 C CB -1.521 26.211 27.740 -0.014 0.000 1.989 392 C HN 0.118 nan 8.230 nan 0.000 0.491 393 V N 1.612 121.531 119.914 0.009 0.000 2.358 393 V HA -0.189 3.928 4.120 -0.006 0.000 0.246 393 V C 2.748 178.863 176.094 0.036 0.000 1.047 393 V CA 2.144 64.468 62.300 0.040 0.000 1.035 393 V CB -1.338 30.459 31.823 -0.044 0.000 0.658 393 V HN 0.585 nan 8.190 nan 0.000 0.452 394 A N 0.254 123.078 122.820 0.007 0.000 1.902 394 A HA -0.129 4.188 4.320 -0.006 0.000 0.217 394 A C 2.457 180.053 177.584 0.019 0.000 1.181 394 A CA 2.173 54.217 52.037 0.011 0.000 0.623 394 A CB -0.840 18.157 19.000 -0.004 0.000 0.818 394 A HN 0.568 nan 8.150 nan 0.000 0.443 395 A N -0.069 122.759 122.820 0.013 0.000 1.883 395 A HA 0.108 4.425 4.320 -0.006 0.000 0.217 395 A C 2.543 180.140 177.584 0.023 0.000 1.186 395 A CA 2.346 54.390 52.037 0.013 0.000 0.624 395 A CB -1.150 17.851 19.000 0.001 0.000 0.822 395 A HN 1.133 nan 8.150 nan 0.000 0.444 396 A N -1.079 121.762 122.820 0.034 0.000 1.908 396 A HA -0.160 4.157 4.320 -0.006 0.000 0.218 396 A C 2.179 179.793 177.584 0.050 0.000 1.181 396 A CA 2.091 54.155 52.037 0.046 0.000 0.627 396 A CB -0.479 18.563 19.000 0.070 0.000 0.818 396 A HN 0.435 nan 8.150 nan 0.000 0.445 397 M N -0.634 119.000 119.600 0.057 0.000 2.229 397 M HA -0.039 4.438 4.480 -0.006 0.000 0.264 397 M C 2.442 178.768 176.300 0.043 0.000 1.063 397 M CA 1.340 56.674 55.300 0.056 0.000 1.114 397 M CB -1.376 31.261 32.600 0.063 0.000 1.387 397 M HN 0.500 nan 8.290 nan 0.000 0.420 398 A N -0.132 122.709 122.820 0.036 0.000 1.969 398 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 398 A C 2.103 179.703 177.584 0.027 0.000 1.169 398 A CA 1.089 53.144 52.037 0.031 0.000 0.635 398 A CB -0.727 18.291 19.000 0.028 0.000 0.810 398 A HN 0.476 nan 8.150 nan 0.000 0.445 399 L N 0.036 121.274 121.223 0.024 0.000 2.591 399 L HA 0.054 4.390 4.340 -0.006 0.000 0.228 399 L C 0.551 177.434 176.870 0.021 0.000 1.133 399 L CA -0.114 54.737 54.840 0.019 0.000 0.880 399 L CB -0.037 42.031 42.059 0.014 0.000 1.033 399 L HN 0.356 nan 8.230 nan 0.000 0.450 400 D N 0.550 120.966 120.400 0.027 0.000 2.348 400 D HA 0.112 4.749 4.640 -0.006 0.000 0.253 400 D C 0.595 176.908 176.300 0.022 0.000 1.161 400 D CA 0.146 54.163 54.000 0.027 0.000 0.876 400 D CB 2.040 42.862 40.800 0.036 0.000 1.160 400 D HN 0.125 nan 8.370 nan 0.000 0.459 401 A N 2.592 125.423 122.820 0.017 0.000 2.275 401 A HA 0.394 4.711 4.320 -0.006 0.000 0.212 401 A C 1.154 178.744 177.584 0.011 0.000 1.201 401 A CA 0.547 52.592 52.037 0.013 0.000 0.843 401 A CB 0.311 19.317 19.000 0.010 0.000 0.873 401 A HN 0.747 nan 8.150 nan 0.000 0.492 402 G N -0.893 107.913 108.800 0.011 0.000 2.370 402 G HA2 -0.024 3.933 3.960 -0.006 0.000 0.225 402 G HA3 -0.024 3.933 3.960 -0.006 0.000 0.225 402 G C 0.436 175.338 174.900 0.003 0.000 1.109 402 G CA 0.551 45.655 45.100 0.006 0.000 0.871 402 G HN 0.845 nan 8.290 nan 0.000 0.498 403 T N -2.919 111.640 114.554 0.010 0.000 3.060 403 T HA 0.337 4.683 4.350 -0.006 0.000 0.249 403 T C 0.603 175.309 174.700 0.010 0.000 1.079 403 T CA 0.266 62.371 62.100 0.009 0.000 1.013 403 T CB 0.540 69.417 68.868 0.016 0.000 0.975 403 T HN 0.212 nan 8.240 nan 0.000 0.518 404 Q N 0.575 120.382 119.800 0.012 0.000 2.282 404 Q HA 0.452 4.788 4.340 -0.006 0.000 0.260 404 Q C 0.678 176.664 176.000 -0.024 0.000 0.964 404 Q CA -0.651 55.166 55.803 0.022 0.000 0.880 404 Q CB 1.932 30.701 28.738 0.052 0.000 1.286 404 Q HN 0.177 nan 8.270 nan 0.000 0.445 405 M N 0.669 120.237 119.600 -0.053 0.000 2.193 405 M HA 0.047 4.524 4.480 -0.006 0.000 0.265 405 M C 0.520 176.565 176.300 -0.425 0.000 1.071 405 M CA 1.189 56.340 55.300 -0.247 0.000 1.140 405 M CB -0.199 32.223 32.600 -0.297 0.000 1.369 405 M HN 0.450 nan 8.290 nan 0.000 0.423 406 F N 1.764 121.713 119.950 -0.003 0.000 2.606 406 F HA 0.151 4.675 4.527 -0.006 0.000 0.347 406 F C 1.125 176.925 175.800 -0.001 0.000 1.207 406 F CA -0.743 57.253 58.000 -0.007 0.000 1.306 406 F CB -0.330 38.658 39.000 -0.019 0.000 1.657 406 F HN 0.009 nan 8.300 nan 0.000 0.606 407 S N 0.149 115.884 115.700 0.059 0.000 2.681 407 S HA 0.394 4.860 4.470 -0.006 0.000 0.270 407 S C -1.839 172.798 174.600 0.061 0.000 1.209 407 S CA -1.320 56.911 58.200 0.051 0.000 0.988 407 S CB 1.392 64.599 63.200 0.012 0.000 1.006 407 S HN 0.071 nan 8.310 nan 0.000 0.558 408 P HA -0.040 nan 4.420 nan 0.000 0.218 408 P C 0.847 178.182 177.300 0.058 0.000 1.148 408 P CA 1.158 64.297 63.100 0.066 0.000 0.822 408 P CB -0.071 31.665 31.700 0.060 0.000 0.784 409 E N -0.319 119.903 120.200 0.037 0.000 2.150 409 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 409 E C 2.075 178.688 176.600 0.021 0.000 0.985 409 E CA 1.459 57.875 56.400 0.026 0.000 0.814 409 E CB -0.990 28.717 29.700 0.011 0.000 0.752 409 E HN 0.200 nan 8.360 nan 0.000 0.466 410 A N 0.245 123.075 122.820 0.016 0.000 1.935 410 A HA -0.060 4.256 4.320 -0.006 0.000 0.214 410 A C 2.285 179.908 177.584 0.064 0.000 1.178 410 A CA 1.621 53.664 52.037 0.010 0.000 0.640 410 A CB -0.490 18.477 19.000 -0.055 0.000 0.825 410 A HN 0.362 nan 8.150 nan 0.000 0.447 411 T N -5.126 109.486 114.554 0.096 0.000 3.015 411 T HA 0.180 4.526 4.350 -0.006 0.000 0.250 411 T C 0.984 175.776 174.700 0.153 0.000 1.057 411 T CA 1.052 63.228 62.100 0.127 0.000 1.066 411 T CB 0.191 69.127 68.868 0.114 0.000 0.959 411 T HN 0.135 nan 8.240 nan 0.000 0.488 412 S N 0.236 116.014 115.700 0.131 0.000 2.952 412 S HA 0.428 4.895 4.470 -0.006 0.000 0.251 412 S C 1.733 176.366 174.600 0.055 0.000 1.021 412 S CA -0.205 58.079 58.200 0.140 0.000 1.067 412 S CB 0.528 63.871 63.200 0.239 0.000 1.002 412 S HN 0.597 nan 8.310 nan 0.000 0.574 413 G N 1.976 110.804 108.800 0.048 0.000 2.418 413 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.217 413 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.217 413 G C 1.320 176.238 174.900 0.030 0.000 1.158 413 G CA 0.749 45.870 45.100 0.035 0.000 0.771 413 G HN 0.453 nan 8.290 nan 0.000 0.545 414 L N 0.815 122.051 121.223 0.021 0.000 2.017 414 L HA 0.023 4.359 4.340 -0.006 0.000 0.208 414 L C 2.584 179.482 176.870 0.047 0.000 1.073 414 L CA 1.222 56.076 54.840 0.025 0.000 0.745 414 L CB -0.388 41.679 42.059 0.015 0.000 0.894 414 L HN 0.082 nan 8.230 nan 0.000 0.432 415 I N 0.120 120.677 120.570 -0.021 0.000 2.163 415 I HA -0.339 3.828 4.170 -0.006 0.000 0.243 415 I C 2.520 178.696 176.117 0.098 0.000 1.085 415 I CA 1.663 62.935 61.300 -0.048 0.000 1.347 415 I CB -1.322 36.408 38.000 -0.450 0.000 1.044 415 I HN 0.454 nan 8.210 nan 0.000 0.408 416 K N 1.030 121.463 120.400 0.054 0.000 2.020 416 K HA -0.266 4.050 4.320 -0.006 0.000 0.212 416 K C 2.144 178.805 176.600 0.101 0.000 1.050 416 K CA 2.107 58.445 56.287 0.085 0.000 0.929 416 K CB -0.190 32.346 32.500 0.060 0.000 0.714 416 K HN 0.318 nan 8.250 nan 0.000 0.443 417 E N -0.180 120.067 120.200 0.078 0.000 2.077 417 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 417 E C 1.793 178.430 176.600 0.061 0.000 0.989 417 E CA 1.419 57.854 56.400 0.058 0.000 0.800 417 E CB 0.200 29.922 29.700 0.037 0.000 0.746 417 E HN 0.207 nan 8.360 nan 0.000 0.452 418 V N -0.209 119.762 119.914 0.096 0.000 2.374 418 V HA -0.114 4.003 4.120 -0.006 0.000 0.241 418 V C 1.826 177.941 176.094 0.035 0.000 1.034 418 V CA 1.259 63.581 62.300 0.037 0.000 1.037 418 V CB -0.442 31.387 31.823 0.010 0.000 0.682 418 V HN 0.249 nan 8.190 nan 0.000 0.463 419 F N 1.350 121.337 119.950 0.061 0.000 2.325 419 F HA -0.087 4.436 4.527 -0.006 0.000 0.299 419 F C 2.691 178.597 175.800 0.178 0.000 1.090 419 F CA 1.253 59.356 58.000 0.171 0.000 1.392 419 F CB -0.656 38.412 39.000 0.112 0.000 1.053 419 F HN 0.250 nan 8.300 nan 0.000 0.521 420 S N -0.636 115.210 115.700 0.244 0.000 2.474 420 S HA -0.161 4.305 4.470 -0.006 0.000 0.235 420 S C 1.748 176.394 174.600 0.076 0.000 0.997 420 S CA 0.574 58.868 58.200 0.155 0.000 0.949 420 S CB -0.370 62.897 63.200 0.112 0.000 0.766 420 S HN 0.345 nan 8.310 nan 0.000 0.517 421 Q N 0.997 120.814 119.800 0.027 0.000 2.291 421 Q HA 0.133 4.470 4.340 -0.006 0.000 0.205 421 Q C 0.474 176.410 176.000 -0.105 0.000 0.970 421 Q CA 0.507 56.288 55.803 -0.037 0.000 0.876 421 Q CB -0.622 28.079 28.738 -0.062 0.000 0.935 421 Q HN 0.512 nan 8.270 nan 0.000 0.455 422 V N 3.387 123.198 119.914 -0.171 0.000 2.427 422 V HA -0.011 4.106 4.120 -0.006 0.000 0.268 422 V C 0.930 176.833 176.094 -0.318 0.000 1.046 422 V CA -0.172 61.885 62.300 -0.406 0.000 0.970 422 V CB 1.035 32.268 31.823 -0.984 0.000 1.001 422 V HN 0.101 nan 8.190 nan 0.000 0.476 423 D N 3.748 123.978 120.400 -0.283 0.000 2.133 423 D HA -0.180 4.457 4.640 -0.006 0.000 0.195 423 D C 1.821 178.009 176.300 -0.187 0.000 0.997 423 D CA 1.561 55.459 54.000 -0.169 0.000 0.840 423 D CB 0.206 40.885 40.800 -0.203 0.000 0.947 423 D HN 0.766 nan 8.370 nan 0.000 0.452 424 E N -0.186 119.758 120.200 -0.427 0.000 2.208 424 E HA -0.065 4.282 4.350 -0.006 0.000 0.193 424 E C 1.795 178.472 176.600 0.129 0.000 0.988 424 E CA 0.392 56.652 56.400 -0.233 0.000 0.828 424 E CB -0.245 29.273 29.700 -0.304 0.000 0.763 424 E HN 0.267 nan 8.360 nan 0.000 0.478 425 F N 0.602 120.548 119.950 -0.006 0.000 2.206 425 F HA 0.106 4.629 4.527 -0.006 0.000 0.298 425 F C 2.282 178.121 175.800 0.066 0.000 1.090 425 F CA 0.711 58.739 58.000 0.046 0.000 1.323 425 F CB -0.679 38.374 39.000 0.089 0.000 1.028 425 F HN -0.028 nan 8.300 nan 0.000 0.492 426 R N 0.584 121.228 120.500 0.239 0.000 2.093 426 R HA -0.038 4.298 4.340 -0.006 0.000 0.224 426 R C 0.001 176.395 176.300 0.156 0.000 1.101 426 R CA 1.216 57.420 56.100 0.173 0.000 0.979 426 R CB 0.007 30.381 30.300 0.124 0.000 0.877 426 R HN 0.238 nan 8.270 nan 0.000 0.441 427 E N 0.240 120.558 120.200 0.196 0.000 3.786 427 E HA 0.145 4.491 4.350 -0.006 0.000 0.215 427 E C -2.160 174.581 176.600 0.235 0.000 1.188 427 E CA -1.535 54.975 56.400 0.182 0.000 1.248 427 E CB 1.757 31.555 29.700 0.164 0.000 1.260 427 E HN 0.311 nan 8.360 nan 0.000 0.426 428 P HA -0.156 nan 4.420 nan 0.000 0.221 428 P C 1.474 178.845 177.300 0.117 0.000 1.150 428 P CA 0.489 63.701 63.100 0.187 0.000 0.800 428 P CB 0.483 32.266 31.700 0.137 0.000 0.787 429 L N 0.678 121.940 121.223 0.064 0.000 2.083 429 L HA -0.119 4.218 4.340 -0.006 0.000 0.209 429 L C 2.661 179.515 176.870 -0.026 0.000 1.083 429 L CA 1.957 56.808 54.840 0.019 0.000 0.752 429 L CB -1.110 40.957 42.059 0.013 0.000 0.899 429 L HN -0.161 nan 8.230 nan 0.000 0.433 430 K N -1.472 118.879 120.400 -0.081 0.000 1.985 430 K HA -0.234 4.083 4.320 -0.006 0.000 0.210 430 K C 2.154 178.580 176.600 -0.290 0.000 1.047 430 K CA 2.180 58.315 56.287 -0.252 0.000 0.932 430 K CB -0.477 31.758 32.500 -0.441 0.000 0.716 430 K HN 0.380 nan 8.250 nan 0.000 0.439 431 Y N 0.351 120.647 120.300 -0.007 0.000 2.263 431 Y HA -0.130 4.417 4.550 -0.006 0.000 0.292 431 Y C 2.249 178.142 175.900 -0.013 0.000 1.130 431 Y CA 0.661 58.753 58.100 -0.012 0.000 1.179 431 Y CB -0.021 38.433 38.460 -0.011 0.000 0.998 431 Y HN -0.125 nan 8.280 nan 0.000 0.532 432 V N -1.140 118.842 119.914 0.113 0.000 2.427 432 V HA -0.236 3.881 4.120 -0.006 0.000 0.248 432 V C 2.157 178.260 176.094 0.014 0.000 1.051 432 V CA 1.376 63.710 62.300 0.056 0.000 1.048 432 V CB -0.698 31.150 31.823 0.042 0.000 0.666 432 V HN 0.222 nan 8.190 nan 0.000 0.456 433 V N -0.029 119.878 119.914 -0.012 0.000 2.295 433 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 433 V C 2.439 178.507 176.094 -0.042 0.000 1.049 433 V CA 2.160 64.438 62.300 -0.038 0.000 1.024 433 V CB -0.599 31.188 31.823 -0.060 0.000 0.648 433 V HN 0.614 nan 8.190 nan 0.000 0.447 434 E N 0.181 120.352 120.200 -0.050 0.000 2.085 434 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 434 E C 2.298 178.894 176.600 -0.007 0.000 0.994 434 E CA 1.397 57.773 56.400 -0.040 0.000 0.801 434 E CB -0.355 29.315 29.700 -0.050 0.000 0.743 434 E HN 0.605 nan 8.360 nan 0.000 0.453 435 A N 1.325 124.156 122.820 0.019 0.000 1.930 435 A HA -0.076 4.241 4.320 -0.006 0.000 0.217 435 A C 2.364 179.949 177.584 0.002 0.000 1.175 435 A CA 1.537 53.585 52.037 0.019 0.000 0.627 435 A CB -0.532 18.488 19.000 0.032 0.000 0.815 435 A HN 0.292 nan 8.150 nan 0.000 0.443 436 A N -0.102 122.716 122.820 -0.004 0.000 1.933 436 A HA 0.175 4.491 4.320 -0.006 0.000 0.218 436 A C 2.470 180.046 177.584 -0.014 0.000 1.175 436 A CA 1.970 54.002 52.037 -0.009 0.000 0.628 436 A CB -0.907 18.085 19.000 -0.013 0.000 0.814 436 A HN 1.011 nan 8.150 nan 0.000 0.444 437 A N -0.397 122.409 122.820 -0.023 0.000 1.930 437 A HA -0.103 4.214 4.320 -0.006 0.000 0.217 437 A C 1.945 179.517 177.584 -0.019 0.000 1.175 437 A CA 1.959 53.979 52.037 -0.028 0.000 0.627 437 A CB -0.417 18.558 19.000 -0.042 0.000 0.815 437 A HN 0.552 nan 8.150 nan 0.000 0.443 438 E N 0.404 120.595 120.200 -0.014 0.000 2.150 438 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 438 E C 1.496 178.092 176.600 -0.006 0.000 0.985 438 E CA 1.440 57.835 56.400 -0.009 0.000 0.814 438 E CB -0.310 29.389 29.700 -0.003 0.000 0.752 438 E HN 0.775 nan 8.360 nan 0.000 0.466 439 I N -2.034 118.533 120.570 -0.005 0.000 3.941 439 I HA 0.200 4.366 4.170 -0.006 0.000 0.335 439 I C 1.405 177.521 176.117 -0.002 0.000 1.402 439 I CA -0.217 61.081 61.300 -0.004 0.000 1.112 439 I CB 0.093 38.091 38.000 -0.003 0.000 1.043 439 I HN -0.069 nan 8.210 nan 0.000 0.395 440 K N 1.055 121.453 120.400 -0.003 0.000 2.209 440 K HA -0.074 4.243 4.320 -0.006 0.000 0.204 440 K C 0.668 177.270 176.600 0.003 0.000 1.048 440 K CA 1.757 58.044 56.287 0.000 0.000 0.940 440 K CB -0.583 31.915 32.500 -0.004 0.000 0.729 440 K HN 0.403 nan 8.250 nan 0.000 0.451 441 N N 0.819 119.519 118.700 0.000 0.000 2.276 441 N HA 0.036 4.773 4.740 -0.006 0.000 0.212 441 N C -0.071 175.440 175.510 0.001 0.000 1.127 441 N CA -0.042 53.009 53.050 0.002 0.000 0.834 441 N CB 0.679 39.166 38.487 -0.000 0.000 1.014 441 N HN 0.351 nan 8.380 nan 0.000 0.491 442 E N -0.159 120.042 120.200 0.001 0.000 2.498 442 E HA 0.129 4.475 4.350 -0.006 0.000 0.203 442 E C 0.100 176.700 176.600 0.001 0.000 1.013 442 E CA 0.045 56.445 56.400 -0.000 0.000 0.927 442 E CB 0.946 30.645 29.700 -0.002 0.000 1.012 442 E HN 0.222 nan 8.360 nan 0.000 0.482 443 I N 0.000 120.573 120.570 0.004 0.000 2.984 443 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 443 I CA 0.000 61.304 61.300 0.007 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